Trapping cold ground state argon atoms.
Edmunds, P D; Barker, P F
2014-10-31
We trap cold, ground state argon atoms in a deep optical dipole trap produced by a buildup cavity. The atoms, which are a general source for the sympathetic cooling of molecules, are loaded in the trap by quenching them from a cloud of laser-cooled metastable argon atoms. Although the ground state atoms cannot be directly probed, we detect them by observing the collisional loss of cotrapped metastable argon atoms and determine an elastic cross section. Using a type of parametric loss spectroscopy we also determine the polarizability of the metastable 4s[3/2](2) state to be (7.3±1.1)×10(-39) C m(2)/V. Finally, Penning and associative losses of metastable atoms in the absence of light assisted collisions, are determined to be (3.3±0.8)×10(-10) cm(3) s(-1).
类碳体系基态能量的精细结构%Fine-structure of the ground state of carbon-like atoms
Institute of Scientific and Technical Information of China (English)
黄时中; 马堃; 倪秀波; 胡健; 吴长义
2008-01-01
以多电子原子精细结构哈密顿的球张量形式和不可约张量理论为基础,建立了计算多电子原子精细结构(包括自旋-轨道相互作用、自旋-其它轨道相互作用和自旋-自旋相互作用)能量的一般性解析理论形式,应用所建立的理论对类碳体系(Z=6～8)基态的精细结构能量进行了具体计算,计算结果与实验数据符合得较好.%Based on the tensor expression of the fine-structure Hamiltonian for many-electron atoms, and with the help of irreducible tensor theory, a general analytical theory of calculating the fine structure energy (including spin-orbit interaction, spin-other-orbit interaction and the spin-spin interaction) of many-electron atoms has been established explicitly. The fine-structure energies of the ground state of carbon-like atoms from Z=6 to 8 have been calculated. The results are in close agreement with the experimental data.
Relativistic corrections to the ground state energies of the carbon-like atoms%类碳体系基态能量的相对论修正
Institute of Scientific and Technical Information of China (English)
马堃; 黄时中; 倪秀波; 吴长义; 胡健
2008-01-01
Based on the tensor expression for the Breit-Pauli Hamiltonian, and with the aid of irreducible tensor theory, the theory of relativistic corrections to the non-relativistic energies of many-electron atoms has been generalized to the case in which Racah wave functions are the linear combinations of multi-Slater wave functions, analytic formulism for calculating the relativistic corrections, which include mass correction, one-and two-body Darwin correction and spin-spin contact interaction, has been derived, all the angular interactions and spin sums involved in the problem have been worked out explicitly by using irreducible theory. The theory is applied to the ground state of carbon-like atoms.%以Breit-Pauli哈密顿的球张量形式为基础,借助不可约张量理论,将多电子原子能量的相对论修正理论拓展到了原子的拉卡波函数为多个Slater基函数的线性组合的情形,导出了此情形下多电子原子能量相对论修正(包括相对论质量修正项、单体和双体迭尔文修正项、自旋-自旋接触相互作用项)的解析表达式,完成了所有角向积分和自旋求和计算.利用所建立的理论,对类碳体系基态能量的相对论修正进行了具体计算.
Entanglement of two ground state neutral atoms using Rydberg blockade
DEFF Research Database (Denmark)
Miroshnychenko, Yevhen; Browaeys, Antoine; Evellin, Charles
2011-01-01
We report on our recent progress in trapping and manipulation of internal states of single neutral rubidium atoms in optical tweezers. We demonstrate the creation of an entangled state between two ground state atoms trapped in separate tweezers using the effect of Rydberg blockade. The quality of...
Ground-state structures of atomic metallic hydrogen.
McMahon, Jeffrey M; Ceperley, David M
2011-04-22
Ab initio random structure searching using density functional theory is used to determine the ground-state structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including proton zero-point motion within the harmonic approximation, we estimate that molecular hydrogen dissociates into a monatomic body-centered tetragonal structure near 500 GPa (r(s)=1.23) that remains stable to 1 TPa (r(s)=1.11). At higher pressures, hydrogen stabilizes in an …ABCABC… planar structure that is similar to the ground state of lithium, but with a different stacking sequence. With increasing pressure, this structure compresses to the face-centered cubic lattice near 3.5 TPa (r(s)=0.92).
Photoabsorption by ground-state alkali-metal atoms.
Weisheit, J. C.
1972-01-01
Principal-series oscillator strengths and ground-state photoionization cross sections are computed for sodium, potassium, rubidium, and cesium. The degree of polarization of the photoelectrons is also predicted for each atom. The core-polarization correction to the dipole transition moment is included in all of the calculations, and the spin-orbit perturbation of valence-p-electron orbitals is included in the calculations of the Rb and Cs oscillator strengths and of all the photoionization cross sections. The results are compared with recent measurements.
Hyperfine splitting in non-relativistic QED: uniqueness of the dressed hydrogen atom ground state
Amour, Laurent
2011-01-01
We consider a free hydrogen atom composed of a spin-1/2 nucleus and a spin-1/2 electron in the standard model of non-relativistic QED. We study the Pauli-Fierz Hamiltonian associated with this system at a fixed total momentum. For small enough values of the fine-structure constant, we prove that the ground state is unique. This result reflects the hyperfine structure of the hydrogen atom ground state.
Ub-library of Atomic Masses and Nuclear Ground States Deformations (CENPL.AMD)
Institute of Scientific and Technical Information of China (English)
2001-01-01
The atomic mass is one of basic data of a nuclear. There are the atomic masses in all nuclear reaction model formulas and motion equations. For any reaction calculations atomic masses are basic data for getting binding energies or Q-values. In some applications, it is important also to have atomic masses even for exotic nuclei quite far from the valley of stability. In addition, nuclear ground state deformations and abundance values are also requisite in the nuclear data calculations. For this purpose, A data file on atomic masses and nuclear ground states deformations (AMD) were constructed, which
Theoretical investigation of boundary contours of ground-state atoms in uniform electric fields
Shi, Hua; Zhao, Dong-Xia; Yang, Zhong-Zhi
2015-12-01
The boundary contours were investigated for first 54 ground-state atoms of the periodic table when they are in uniform electric fields of strengths 106, 107 and 108 V/m. The atomic characteristic boundary model in combination with an ab-initio method was employed. Some regularities of the deformation of atoms, ΔR, in above electric fields are revealed. Furthermore, atomic polarisabilities of the first 54 elements of the periodic table are shown to correlate strongly with the mean variation rate of atomic radial size divided by the strength of the electric field F, ?, which provides a predictive method of calculating atomic polarisabilities of 54 atoms.
Ground state atomic oxygen in high-power impulse magnetron sputtering: a quantitative study
Britun, Nikolay; Belosludtsev, Alexandr; Silva, Tiago; Snyders, Rony
2017-02-01
The ground state density of oxygen atoms in reactive high-power impulse magnetron sputtering discharges has been studied quantitatively. Both time-resolved and space-resolved measurements were conducted. The measurements were performed using two-photon absorption laser-induced fluorescence (TALIF), and calibrated by optical emission actinometry with multiple Ar emission lines. The results clarify the dynamics of the O ground state atoms in the discharge afterglow significantly, including their propagation and fast decay after the plasma pulse, as well as the influence of gas pressure, O2 admixture, etc.
The role of correlation in the ground state energy of confined helium atom
Energy Technology Data Exchange (ETDEWEB)
Aquino, N. [Departamento de Física, Universidad Autónoma Metropolitana-Iztapalapa, Apartado Postal 55-534, 09340 México Distrito Federal (Mexico)
2014-01-14
We analyze the ground state energy of helium atom confined by spherical impenetrable walls, and the role of the correlation energy in the total energy. The confinement of an atom in a cavity is one way in which we can model the effect of the external pressure on an atom. The calculations of energy of the system are carried out by the variational method. We find that the correlation energy remains almost constant for a range values of size of the boxes analyzed.
Long-range interactions of excited He atoms with ground-state noble-gas atoms
Zhang, J.-Y.
2013-10-09
The dispersion coefficients C6, C8, and C10 for long-range interactions of He(n1,3S) and He(n1,3P), 2≤n≤10, with the ground-state noble-gas atoms Ne, Ar, Kr, and Xe are calculated by summing over the reduced matrix elements of multipole transition operators. The large-n expansions for the sums over the He oscillator strength divided by the corresponding transition energy are presented for these series. Using the expansions, the C6 coefficients for the systems involving He(131,3S) and He(131,3P) are calculated and found to be in good agreement with directly calculated values.
Laser cooling a neutral atom to the three-dimensional vibrational ground state of an optical tweezer
Kaufman, Adam M; Regal, Cindy A
2012-01-01
We report three-dimensional ground state cooling of a single neutral atom in an optical tweezer. After employing Raman sideband cooling for 33 ms, we measure via sideband spectroscopy a three-dimensional ground state occupation of ~90%. Ground state neutral atoms in optical tweezers will be instrumental in numerous quantum logic applications and for nanophotonic interfaces that require a versatile platform for storing, moving, and manipulating ultracold single neutral atoms.
A New Method for the Atomic Ground-State Energy in the Screened Coulomb Potential
Institute of Scientific and Technical Information of China (English)
YU Peng-Peng; GUO Hua
2001-01-01
The new method proposed recently by Friedberg,Lee and Zhao is applied to the derivation of the atomic ground-state energy with the inclusion of the screening effect.The present results are compared with those obtained in the pure Coulomb potential and by the variational approach.The overall good results are obtained with this new method.``
Traces of Lorentz symmetry breaking in a hydrogen atom at ground state
Borges, L. H. C.; Barone, F. A.
2016-02-01
Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schrödinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector.
Traces of Lorentz symmetry breaking in a Hydrogen atom at ground state
Borges, Luiz Henrique de Campos
2016-01-01
Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the Hydrogen atom are investigated. It is used standard Rayleigh-Schr\\"odinger perturbation theory in order to obtain the corrections to the the ground state energy and wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in reference Eur. Phys. J. C {\\bf 74}, 2937 (2014), where the Lorentz symmetry is broken in the electromagnetic sector.
Traces of Lorentz symmetry breaking in a hydrogen atom at ground state
Energy Technology Data Exchange (ETDEWEB)
Borges, L.H.C. [Universidade Federal do ABC, Centro de Ciencias Naturais e Humanas, Santo Andre, SP (Brazil); Barone, F.A. [IFQ-Universidade Federal de Itajuba, Itajuba, MG (Brazil)
2016-02-15
Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schroedinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector. (orig.)
Lackner, Klaus S.; Zweig, George
1987-09-01
The arguments presented in the Comment by Liebman and Huheey are shown to be incorrect. The operational equivalence of Mulliken ground-state electronegativities and Pauling electronegativities is demonstrated for neutral atoms. It is shown that ground-state electronegativities and valence-state electronegativities for both neutral atoms and ions are also operationally equivalent. A single electronegativity scale based on Mulliken ground-state electronegativities may therefore be used for neutral atoms, ions, and fractionally charged atoms, as originally implied in the paper by Lackner and Zweig.
Dynamics of a Ground-State Cooled Ion Colliding with Ultracold Atoms
Meir, Ziv; Sikorsky, Tomas; Ben-shlomi, Ruti; Akerman, Nitzan; Dallal, Yehonatan; Ozeri, Roee
2016-12-01
Ultracold atom-ion mixtures are gaining increasing interest due to their potential applications in ultracold and state-controlled chemistry, quantum computing, and many-body physics. Here, we studied the dynamics of a single ground-state cooled ion during few, to many, Langevin (spiraling) collisions with ultracold atoms. We measured the ion's energy distribution and observed a clear deviation from the Maxwell-Boltzmann distribution, characterized by an exponential tail, to a power-law distribution best described by a Tsallis function. Unlike previous experiments, the energy scale of atom-ion interactions is not determined by either the atomic cloud temperature or the ion's trap residual excess-micromotion energy. Instead, it is determined by the force the atom exerts on the ion during a collision which is then amplified by the trap dynamics. This effect is intrinsic to ion Paul traps and sets the lower bound of atom-ion steady-state interaction energy in these systems. Despite the fact that our system is eventually driven out of the ultracold regime, we are capable of studying quantum effects by limiting the interaction to the first collision when the ion is initialized in the ground state of the trap.
Spectral fine structure of the atomic ground states based on full relativistic theory
Institute of Scientific and Technical Information of China (English)
Zhenghe Zhu; Yongjian Tang
2011-01-01
@@ We focus on the full relativistic quantum mechanical calculations from boron to fluorine atoms with electronic configuration of 1s22s22pn (n = 1, 2, 3, 4, and 5), where 1s22s2 is the closed shell and 2pn is the open shell. Their active electrons in the open shell occupy all the six spinors as far as possible.Therefore, we suggest a new rule called "maximum probability" for the full symmetry group relativistic theory. Furthermore, the spectral fine structure of the atomic ground states based on the full relativistic theory and their intervals of L-S splitting are all reasonable. It is impossible to calculate the L-S splitting through non-relativistic quantum mechanics. The relativistic effect of atomic mass is increased significantly by about 12 folds from boron atom to fluorine atom.%We focus on the full relativistic quantum mechanical calculations from boron to fluorine atoms with electronic configuration of 1s22s22pn (n = 1, 2, 3, 4, and 5), where 1s22s2 is the closed shell and 2pn is the open shell. Their active electrons in the open shell occupy all the six spinors as far as possible.Therefore, we suggest a new rule called "maximum probability" for the full symmetry group relativistic theory. Furthermore, the spectral fine structure of the atomic ground states based on the full relativistic theory and their intervals of L-S splitting are all reasonable. It is impossible to calculate the L-S splitting through non-relativistic quantum mechanics. The relativistic effect of atomic mass is increased significantly by about 12 folds from boron atom to fluorine atom.
Derevianko, Andrei
2016-01-01
Spherically-symmetric ground states of alkali-metal atoms do not posses electric quadrupole moments. However, the hyperfine interaction between nuclear moments and atomic electrons distorts the spherical symmetry of electronic clouds and leads to non-vanishing atomic quadrupole moments. We evaluate these hyperfine-induced quadrupole moments using techniques of relativistic many-body theory and compile results for Li, Na, K, Rb, and Cs atoms. For heavy atoms we find that the hyperfine-induced quadrupole moments are strongly (two orders of magnitude) enhanced by correlation effects. We further apply the results of the calculation to microwave atomic clocks where the coupling of atomic quadrupole moments to gradients of electric fields leads to clock frequency uncertainties. We show that for $^{133}$Cs atomic clocks, the spatial gradients of electric fields must be smaller than $30 \\, \\mathrm{V}/\\mathrm{cm}^2$ to guarantee fractional inaccuracies below $10^{-16}$.
Spin-Exchange Collisions of the Ground State of Cs Atoms in a High Magnetic Field
Institute of Scientific and Technical Information of China (English)
FU Li-Ping; LUO Jun; ZENG Xi-Zhi
2000-01-01
Cs atoms were optically pumped with a Ti:sapphire laser in a magnetic field of 1.516 T. Steady absorption spectra and populations of Zeeman sublevels of the ground state of Cs in N2 gas at various pressures (5, 40, and 80 Torr)were obtained. The results show that in a high magnetic field, the combined electron-nuclear spin transition(flip-flop transition), which is mainly induced by the collision modification δa( J.I)of hyperfine interaction, is an important relaxation mechanism at high buffer-gas pressures.
1 and 2 transitions in the ground-state configuration of atomic manganese
Indian Academy of Sciences (India)
S Kabakçi; B Karaçoban Usta; L Özdemir
2015-10-01
Using the multiconfiguration Hartree–Fock approximation within the framework of the Breit–Pauli Hamiltonian (MCHF+BP) and the relativistic Hartree–Fock (HFR) approximation, we have calculated the forbidden transition (1 and 2) parameters such as transition energies, logarithmic weighted oscillator strengths and transition probabilities between the fine-structure levels in the ground-state configuration of 3d5 4s2 for atomic manganese (Mn I, Z =25). A discussion of these calculations for manganese using MCHF+BP and HFR methods is given here.
Parniak, Michał; Wasilewski, Wojciech
2015-01-01
We demonstrate an interface between light coupled to transition between excited states of rubidium and long-lived ground-state atomic coherence. In our proof-of-principle experiment a non-linear process of four-wave mixing in an open-loop configuration is used to achieve light emission proportional to independently prepared ground-state atomic coherence. We demonstrate strong correlations between Raman light heralding generation of ground-state coherence and the new four-wave mixing signal. Dependance of the efficiency of the process on laser detunings is studied.
Harbola, Varun
2011-01-01
In this paper, we accurately estimate the ground-state energy and the atomic radius of the helium atom and a helium-like Hookean atom by employing the uncertainty principle in conjunction with the variational approach. We show that with the use of the uncertainty principle, electrons are found to be spread over a radial region, giving an electron…
Harbola, Varun
2011-01-01
In this paper, we accurately estimate the ground-state energy and the atomic radius of the helium atom and a helium-like Hookean atom by employing the uncertainty principle in conjunction with the variational approach. We show that with the use of the uncertainty principle, electrons are found to be spread over a radial region, giving an electron…
Phase Space Diagnostics of Trapped Atoms By Magnetic Ground-State Manipulation
Cahn, S. B.; Kumarakrishnan, A.; Shim, U.; Sleator, T.
1997-04-01
The in-situ measurement of the phase space distribution of atoms in a trap is important in the study of both ordinary and Bose-condensed matter. The current techniques for measuring the density distribution involve imaging the light emitted by atoms in the trap, time-of-flight measurement of the atoms as they fall through a sheet of light(C.D. Wallace, et al, JOSA B,11),703 (1994), resonant absorption imaging of the cloud(J.R. Ensher, et al, PRL 77), 4984 (1996), or off-resonant dispersive imaging. The first two techniques are in general use for imaging magneto-optical traps (MOTs) and the second two for Bose condensates. Velocity information is obtained indirectly by recording the expansion of the trap at different times following shut-off. By exploiting the magnetic field dependence of ground-state magnetic sublevel coherences, we have employed two techniques, MGE and MGFID(B. Dubetsky and P.R. Berman, Appl. Phys. B, 59), 147 (1994), to obtain atomic spatial information. This variant of atomic beam magnetic imaging(J.E. Thomas and L.J. Wang, Physics Reports 262), 311-366 (1995) also yields correlated position-velocity information by appropriate orientation of the applied magnetic field, as the detuning of the atom depends on both its position and velocity. Initial studies have given the velocity distribution and size of the MOT, and future experiments to measure correlations are proposed.
Kinetic energy partition method applied to ground state helium-like atoms.
Chen, Yu-Hsin; Chao, Sheng D
2017-03-28
We have used the recently developed kinetic energy partition (KEP) method to solve the quantum eigenvalue problems for helium-like atoms and obtain precise ground state energies and wave-functions. The key to treating properly the electron-electron (repulsive) Coulomb potential energies for the KEP method to be applied is to introduce a "negative mass" term into the partitioned kinetic energy. A Hartree-like product wave-function from the subsystem wave-functions is used to form the initial trial function, and the variational search for the optimized adiabatic parameters leads to a precise ground state energy. This new approach sheds new light on the all-important problem of solving many-electron Schrödinger equations and hopefully opens a new way to predictive quantum chemistry. The results presented here give very promising evidence that an effective one-electron model can be used to represent a many-electron system, in the spirit of density functional theory.
Dynamics of a ground-state cooled ion colliding with ultra-cold atoms
Meir, Ziv; Ben-shlomi, Ruti; Akerman, Nitzan; Dallal, Yehonatan; Ozeri, Roee
2016-01-01
Ultra-cold atom-ion mixtures are gaining increasing interest due to their potential applications in quantum chemistry, quantum computing and many-body physics. The polarization potential between atoms and ions scales as 1/r^4 and extends to 100's of nm. This long length-scale interaction can form macroscopic objects while exhibiting quantum features such as Feshbach and shape resonances at sufficiently low temperatures. So far, reaching the quantum regime of atom-ion interaction has been impeded by the ion's excess micromotion (EMM) which sets a scale for the steady-state energy. In this work, we studied the dynamics of a ground-state cooled ion with negligible EMM during few, to many, Langevin (spiraling) collisions with ultra-cold atoms. We measured the energy distribution of the ion using both coherent (Rabi) and non-coherent (photon scattering) spectroscopy. We observed a clear deviation from a Maxwell-Boltzmann thermal distribution to a Tsallis energy distribution characterized by a power-law tail of hig...
Systematics of ground state multiplets of atomic nuclei in the delta-interaction approach
Energy Technology Data Exchange (ETDEWEB)
Imasheva, L. T.; Ishkhanov, B. S.; Stepanov, M. E., E-mail: stepanov@depni.sinp.msu.ru [Moscow State University, Faculty of Physics (Russian Federation); Tretyakova, T. Yu. [Moscow State University, Skobeltsyn Institute of Nuclear Physics (Russian Federation)
2015-12-15
Pairing forces between nucleons in an atomic nucleus strongly influence its structure. One of the manifestations of pair interaction is the ground state multiplet (GSM) formation in the spectrum of low-lying excited states of even–even nuclei. The value of GSM splitting is determined by the value of pair interaction of nucleons; for each isotope, it can be estimated on the basis of experimental nuclear masses. The quality of this estimate is characterized by the degree of reproduction of GSM levels in the nucleus. The GSM systematics in even–even nuclei with a pair of identical nucleons in addition to the filled nuclear core is considered on the basis of delta interaction.
Cell Evolutionary Algorithm: a New Optimization Method on Ground-State Energy of the Atomic
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
The purpose of this paper is to present a new general approach to solve ground-state energies of the double-electron systems in a uniform magnetic field, in which the basic element of evolution is the set in the solution space, rather than the point. The paper defines the Cell Evolutionary Algorithm, which imple-ments such a view of the evolution mechanism. First, the optimal set in which the optimal solution may be ob-tained. Then this approach applies the embedded search method to get the optimal solution. We tested this approach on the atomic structure, and the results show that it can improve not only the efficiency but also the accuracy of the calculations as it relates to this specific problem.
Bradley, T D; McFerran, J J; Jouin, J; Debord, B; Alharbi, M; Thomas, P; Gerome, F; Benabid, F
2015-01-01
We report on the measurement of ground state atomic polarization relaxation tile of Rb vapor confined in five different hypocycloidal core shape Kagome hollow core photonic crystal fibers made with uncoated silica glass. We are able to distinguish between wall-collision and transit-time effects in optical waveguide and deduce the contribution of the atom's dwell time at the core wall surface. In contrast with convetional macroscopic atomic cell configuration, and in agreement with Monte Carlo simulations, the measured relaxation times were found to be at least one order of magnitude longer than the limit set by the atom-wall collisional relaxation from thermal atoms. This extended relaxation time is explained by the combination of a stronger contribution of the slow atoms in the atomic polarization build-up, and of the relatively significant contribution of dwell time to the relaxation process of the ground state polarization.
Institute of Scientific and Technical Information of China (English)
ZHENG Gong-Ping; QIN Shuai-Feng; WANG Shou-Yang; JIAN Wen-Tian
2013-01-01
The ground states of the ultracold spin-1 atoms trapped in a deep one-dimensional double-well optical superlattice in a weak magnetic field are obtained.It is shown that the ground-state diagrams of the reduced doublewell model are remarkably different for the antiferromagnetic and ferromagnetic condensates.The transition between the singlet state and nematic state is observed for the antiferromagnetic interaction atoms,which can be realized by modulating the tunneling parameter or the quadratic Zeeman energy.An experiment to distinguish the different spin states is suggested.
Bradley, T. D.; Ilinova, E.; McFerran, J. J.; Jouin, J.; Debord, B.; Alharbi, M.; Thomas, P.; Gérôme, F.; Benabid, F.
2016-09-01
We report on the measurement of ground-state atomic polarization relaxation time of Rb vapor confined in five different hypocycloidal core-shape Kagome hollow-core photonic crystal fibers made with uncoated silica glass. We are able to distinguish between wall-collision and transit-time effects in an optical waveguide and deduce the contribution of the atom’s dwell time at the core wall surface. In contrast with conventional macroscopic atomic cell configuration, and in agreement with Monte Carlo simulations, the measured relaxation times were found to be at least one order of magnitude longer than the limit set by atom-wall collisional from thermal atoms. This extended relaxation time is explained by the combination of a stronger contribution of the slow atoms in the atomic polarization build-up, and of the relatively significant contribution of dwell time to the relaxation process of the ground state polarization.
2007-01-01
This thesis work describes a detailed study of the Stark interaction in the ground state of cesium atoms trapped in a solid helium matrix. The motivation for the investigation of electric field effects on alkali species implanted in solid helium is related to the original main goal of our experimental activities, i.e., the measurement of a permanent atomic electric dipole moment (EDM). The existence of an atomic EDM simultaneously violates the discrete symmetries of time reversal (T) and pari...
Atomic size zone interaction potential between two ground-state cold atoms
Wang, Zhaoying; Wu, Yunhan
2016-01-01
The complex-source-point model are already used in the exact solution for the urtrashort pulse and nonparaxial beam. In this letter we have used the complex-source-point model to deduce the interaction potential equation for the separation R between two atoms which is comparable with the size of the atoms. We show the result and the characteristics of the numerical calculation. Since the singular point around R=0 is removed by using the complex-source-point model, so that we can obtain the result force around R=0. With the decreasing of the distance between two atoms, the force switches from the electromagnetic force to the strong force by use our equation.
Norris, D G; Orozco, L A; Barberis-Blostein, P; Carmichael, H J; 10.1103/PhysRevA.86.053816
2012-01-01
The spontaneous creation and persistence of ground-state coherence in an ensemble of intracavity Rb atoms has been observed as a quantum beat. Our system realizes a quantum eraser, where the detection of a first photon prepares a superposition of ground-state Zeeman sublevels, while detection of a second erases the stored information. Beats appear in the time-delayed photon-photon coincidence rate (intensity correlation function). We study the beats theoretically and experimentally as a function of system parameters, and find them remarkably robust against perturbations such as spontaneous emission. Although beats arise most simply through single-atom-mediated quantum interference, scattering pathways involving pairs of atoms interfere also in our intracavity experiment. We present a detailed model which identifies all sources of interference and accounts for experimental realities such as imperfect pre-pumping of the atomic beam, cavity birefringence, and the transit of atoms across the cavity mode.
Hyperfine splitting of the dressed hydrogen atom ground state in non-relativistic QED
Amour, L
2010-01-01
We consider a spin-1/2 electron and a spin-1/2 nucleus interacting with the quantized electromagnetic field in the standard model of non-relativistic QED. For a fixed total momentum sufficiently small, we study the multiplicity of the ground state of the reduced Hamiltonian. We prove that the coupling between the spins of the charged particles and the electromagnetic field splits the degeneracy of the ground state.
Garrido, Nephtali
2012-01-01
We put to the test an effective three-dimensional electrostatic potential, obtained effectively by considering an electrostatic source inside a (5+$p$)-dimensional braneworld scenario with $p$ compact and one infinite spacial extra dimensions in the RS II-$p$ model, for $p=1$ and $p=2$. This potential is regular at the source and matches the standard Coulomb potential outside a neighborhood. We use variational and perturbative approximation methods to calculate corrections to the ground energy of the Helium atom modified by this potential, by making use of a 6 and 39-parameter trial wave function of Hylleraas type for the ground state. These corrections to the ground-state energy are compared with experimental data for Helium atom in order to set bounds for the extra dimensions length scale. We find that these bounds are less restrictive than the ones obtained by Morales et. al. through a calculation using the Lamb shift in Hydrogen.
Collisions of alkali-metal atoms Cs and Rb in the ground state. Spin exchange cross sections
Kartoshkin, V. A.
2016-09-01
Collisions of alkali-metal atoms 133Cs and 85Rb in the ground state are considered in the energy interval of 10-4-10-2 au. Complex cross sections of the spin exchange, which allow one to calculate the processes of polarization transfer and the relaxation times, as well as the magnetic resonance frequency shifts caused by spin exchange Cs-Rb collisions, are obtained.
DEFF Research Database (Denmark)
Johnsen, Kristinn; Yngvason, Jakob
1996-01-01
and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...
Study of polonium isotopes ground state properties by simultaneous atomic- and nuclear-spectroscopy
Koester, U H; Kalaninova, Z; Imai, N
2007-01-01
We propose to systematically study the ground state properties of neutron deficient $^{192-200}$Po isotopes by means of in-source laser spectroscopy using the ISOLDE laser ion source coupled with nuclear spectroscopy at the detection setup as successfully done before by this collaboration with neutron deficient lead isotopes. The study of the change in mean square charge radii along the polonium isotope chain will give an insight into shape coexistence above the mid-shell N = 104 and above the closed shell Z = 82. The hyperfine structure of the odd isotopes will also allow determination of the nuclear spin and the magnetic moment of the ground state and of any identifiable isomer state. For this study, a standard UC$_{x}$ target with the ISOLDE RILIS is required for 38 shifts.
Diagrammatic perturbation theory - The ground state of the carbon monosulfide molecule
Wilson, S.
1977-01-01
Diagrammatic many-body perturbation theory is employed in a study of the ground state of the carbon monosulfide molecule for bond lengths close to the equilibrium value. The calculations are complete through third order in the energy within the algebraic approximation. Two different zero-order Hamiltonians are considered, and all two-, three-, and four-body terms are determined for the corresponding perturbation expansions. Many-body effects are found to be very important. Pade approximants to the energy expansion are constructed, and upper bounds evaluated. Almost 53 percent of the estimated correlation energy is recovered. The variation of components of the correlation energy with nuclear separation is investigated. Spectroscopic constants are also calculated.
Sompet, P.; Fung, Y. H.; Schwartz, E.; Hunter, M. D. J.; Phrompao, J.; Andersen, M. F.
2017-03-01
We combine near-deterministic preparation of a single atom with Raman sideband cooling, to create a push-button mechanism to prepare a single atom in the motional ground state of tightly focused optical tweezers. In the two-dimensional (2D) radial plane, we achieve a large ground-state fidelity for the entire procedure (loading and cooling) of ˜0.73 , while the ground-state occupancy is ˜0.88 for realizations with a single atom present. For 1D axial cooling, we attain a ground-state fraction of ˜0.52 . The combined 3D cooling provides a ground-state population of ˜0.11 . Our Raman sideband cooling variation is indifferent to magnetic field fluctuations, allowing widespread unshielded experimental implementations. Our work provides a pathway towards a range of coherent few-body experiments.
Directory of Open Access Journals (Sweden)
H. Yan
2009-01-01
that the corresponding studies of magnetic fields can be performed with optical and UV polarimetry. A unique feature of these studies is that they can reveal the 3D orientation of magnetic field. In addition, we point out that the polarization of the radiation arising from the transitions between fine and hyperfine states of the ground level can provide yet another promising diagnostic of magnetic fields, including the magnetic fields in the Early Universe. We mention several cases of interplanetary, circumstellar and interstellar magnetic fields for which the studies of magnetic fields using ground state atomic alignment effect are promising.
Vacuum polarization in the ground states of bi-muonic helium atoms
Frolov, Alexei M.
2004-11-01
The energies and bound-state properties of the bi-muonic helium-3 and helium-4 atoms in their ground 11(S = 0)-states are determined to very high accuracy. It is shown that the lowest order QED (and relativistic) effects play a significantly larger role in the case of bi-muonic 3Heμ2 and 4Heμ2 atoms than in the two-electron He-atoms. In particular, the effect of vacuum polarization and corresponding energy shifts for the ground 11(S = 0)-states in the bi-muonic helium-3 and helium-4 atoms have been evaluated.
Vacuum polarization in the ground states of bi-muonic helium atoms
Energy Technology Data Exchange (ETDEWEB)
Frolov, Alexei M [Department of Chemistry, Queen' s University, Kingston, ON K7L 3N6 (Canada)
2004-11-28
The energies and bound-state properties of the bi-muonic helium-3 and helium-4 atoms in their ground 1{sup 1}(S = 0)-states are determined to very high accuracy. It is shown that the lowest order QED (and relativistic) effects play a significantly larger role in the case of bi-muonic {sup 3}He{mu}{sub 2} and {sup 4}He{mu}{sub 2} atoms than in the two-electron He-atoms. In particular, the effect of vacuum polarization and corresponding energy shifts for the ground 1{sup 1}(S 0)-states in the bi-muonic helium-3 and helium-4 atoms have been evaluated.
Existence of a ground state for the confined hydrogen atom in non-relativistic QED
DEFF Research Database (Denmark)
Amour, Laurent; Faupin, Jeremy
2008-01-01
We consider a system of a hydrogen atom interacting with the quantized electromagnetic field. Instead of fixing the nucleus, we assume that the system is confined by its center of mass. This model is used in theoretical physics to explain the Lamb-Dicke effect. After a brief review of the literat......We consider a system of a hydrogen atom interacting with the quantized electromagnetic field. Instead of fixing the nucleus, we assume that the system is confined by its center of mass. This model is used in theoretical physics to explain the Lamb-Dicke effect. After a brief review...
Mihajlov, A. A.; Sreckovic, V. A.; Ignjatovic, Lj. M.; Klyucharev, A. N.
2012-01-01
In this article the history and the current state of research of the chemiionization processes in atom-Rydberg atom collisions is presented. The principal assumptions of the model of such processes based on the dipole resonance mechanism, as well as the problems of stochastic ionization in atom-Rydberg atom collisions, are exposed. The properties of the collision kinetics in atom beams of various types used in contemporary experimentations are briefly described. Results of the calculation of ...
Szmytkowski, Radosław; Łukasik, Grzegorz
2016-09-01
We present tabulated data for several families of static electric and magnetic multipole susceptibilities for hydrogenic atoms with nuclear charge numbers from the range 1 ⩽ Z ⩽ 137. Atomic nuclei are assumed to be point-like and spinless. The susceptibilities considered include the multipole electric polarizabilities α E L → E L and magnetizabilities (magnetic susceptibilities) χ M L → M L with 1 ⩽ L ⩽ 4 (i.e., the dipole, quadrupole, octupole and hexadecapole ones), the electric-to-magnetic cross-susceptibilities α E L → M(L - 1) with 2 ⩽ L ⩽ 5 and α E L → M(L + 1) with 1 ⩽ L ⩽ 4, the magnetic-to-electric cross-susceptibilities χ M L → E(L - 1) with 2 ⩽ L ⩽ 5 and χ M L → E(L + 1) with 1 ⩽ L ⩽ 4 (it holds that χ M L → E(L ∓ 1) =α E(L ∓ 1) → M L), and the electric-to-toroidal-magnetic cross-susceptibilities α E L → T L with 1 ⩽ L ⩽ 4. Numerical values are computed from general exact analytical formulas, derived by us elsewhere within the framework of the Dirac relativistic quantum mechanics, and involving generalized hypergeometric functions 3F2 of the unit argument.
Tomza, Michał
2014-01-01
The properties of the electronic ground state of the polar and paramagnetic europium-$S$-state-atom molecules have been investigated. Ab initio techniques have been applied to compute the potential energy curves for the europium-alkali-metal-atom, Eu$X$ ($X$=Li, Na, K, Rb, Cs), europium-alkaline-earth-metal-atom, Eu$Y$ ($Y$=Be, Mg, Ca, Sr, Ba), and europium-ytterbium, EuYb, molecules in the Born-Oppenheimer approximation for the high-spin electronic ground state. The spin restricted open-shell coupled cluster method restricted to single, double, and noniterative triple excitations, RCCSD(T), was employed and the scalar relativistic effects within the small-core energy-consistent pseudopotentials were included. The permanent electric dipole moments and static electric dipole polarizabilities were computed. The leading long-range coefficients describing the dispersion interaction between atoms at large internuclear distances $C_6$ are also reported. The EuK, EuRb, and EuCs molecules are examples of species poss...
Mihajlov, A A; Ignjatovic, Lj M; Klyucharev, A N; 10.1007/s10876-011-0438-7
2012-01-01
In this article the history and the current state of research of the chemiionization processes in atom-Rydberg atom collisions is presented. The principal assumptions of the model of such processes based on the dipole resonance mechanism, as well as the problems of stochastic ionization in atom-Rydberg atom collisions, are exposed. The properties of the collision kinetics in atom beams of various types used in contemporary experimentations are briefly described. Results of the calculation of the chemi-ionization rate coefficients are given and discussed for the range of the principal quantum number values 5 < n < 25. The role of the chemi-ionization processes in astrophysical and laboratory low-temperature plasmas, and the contemporary methods of their investigation are described. Also the directions of further research of chemi-ionization processes are discussed in this article.
Near-field Electrodynamics of Atomically Doped Carbon Nanotubes
Bondarev, Igor V.; Lambin, Philippe
2005-01-01
We develop a quantum theory of near-field electrodynamical properties of carbon nanotubes and investigate spontaneous decay dynamics of excited states and van der Waals attraction of the ground state of an atomic system close to a single-wall nanotube surface. Atomic spontaneous decay exhibits vacuum-field Rabi oscillations -- a principal signature of strong atom-vacuum-field coupling. The strongly coupled atomic state is nothing but a 'quasi-1D cavity polariton'. Its stability is mainly dete...
You, Pei-Lin
2008-01-01
The linear Stark effect shows that the first excited state of hydrogen atom has large permanent electric dipole moment (EDM), d(H)=3eao (ao is Bohr radius). Using special capacitors our experiments discovered that the ground state K, Rb or Cs atom is polar atom with a large EDM of the order of eao as hydrogen atom of excited state. Their capacitance(C) at different voltage (V) was measured. The C-V curve shows that the saturation polarization of K, Rb or Cs vapor has be observed when the field E more than ten to the fifth power V/m. When the saturation polarization appeared, nearly all K, Rb or Cs atoms(more than 98 percent) turned toward the direction of the field, and C is approximately equal to Co (Co is vacuum capacitance) or their dielectric constant is nearly the same as vacuum! K, Rb or Cs vapor just exist in the lowest energy state, so we see the vacuum state containing a large number of atoms! Due to the saturation polarization of hydrogen vapor of excited state is easily appears, we conjecture that ...
Wigner’s phase-space function and atomic structure: II. Ground states for closed-shell atoms
DEFF Research Database (Denmark)
Springborg, Michael; Dahl, Jens Peder
1987-01-01
display and analyze the function for the closed-shell atoms helium, beryllium, neon, argon, and zinc in the Hartree-Fock approximation. The quantum-mechanical exact results are compared with those obtained with the approximate Thomas-Fermi description of electron densities in phase space....
Institute of Scientific and Technical Information of China (English)
YAKAR,Yusuf
2007-01-01
Ab initio calculations of the orbital and the ground state energies of some open- and closed-shell atoms over Slater type orbitals with quantum numbers integer and Slater type orbitals with quantum numbers noninteger have been performed. In order to increase the efficiency of these calculations the atomic two-electron integrals were expressed in terms of incomplete beta function. Results were observed to be in good agreement with the literature.
Manjappa, Manukumara; Karigowda, Asha; Narayanan, Andal; Sanders, Barry C
2014-01-01
We study phase-sensitive amplification of electromagnetically induced transparency in a warm $^{85}$Rb vapor wherein a microwave driving field couples the two lower energy states of a $\\Lambda$ energy-level system thereby transforming into a $\\Delta$ system. Our theoretical description includes effects of ground-state coherence decay and temperature effects. In particular, we demonstrate that driving-field enhanced electromagnetically induced transparency is robust against significant loss of coherence between ground states. We also show, that for specific field intensities, a threshold rate of ground-state coherence decay exists at every temperature. This threshold separates the probe-transmittance behavior into two regimes: probe amplification vs. probe attenuation. Thus, electromagnetically induced transparency plus amplification is possible at any temperature in a $\\Delta$ system.
Institute of Scientific and Technical Information of China (English)
G(U)M(U)(S), Sedat; (O)ZDO(G)AN, Telhat
2004-01-01
Hartree-Fock-Roothaan (HFR) calculations for ground states of some atoms, i.e. He, Be, Ne, Ar, and Kr have been performed using minimal basis sets of Slater type orbitals (STOs) with integer and noninteger principal quantum numbers (integer n-STOs and noninteger n-STOs). The obtained total energies for these atoms using minimal basis sets of integer n-STOs are in good agreement with those in the previous literature. On the other hand, for the case of minimal basis sets of noninteger n-STOs, although the calculated total energies of these atoms agree well with the results in literature, some striking results have been obtained for atoms Ar and Kr. Our computational results for the energies of atoms Ar and Kr are slightly better than those in literature, by amount of 0.00222 and 0.000054 a.u., respectively. The improvement in the energies of atoms Ar and Kr may result from the efficient calculations of one-center two-electron integrals over noninteger n-STOs. For some atomic ions in their ground state,HFR calculations have been carried out using minimal basis sets of noninteger n-STOs. The obtained total energies for these atomic ions are substantially lower than those available in literature.
Doma, S B; Farag, A M; El-Gammal, F N
2016-01-01
The variational Monte Carlo method is applied to investigate the ground state energy of the lithium atom and its ions up to Z=10 in the presence of an external magnetic field regime. Our calculations are based on using three forms of compact and accurate trial wave functions, which were put forward in calculating energies in the absence of magnetic field. The obtained results are in good agreement with the most recent accurate values and also with the exact values.
Energy Technology Data Exchange (ETDEWEB)
Lackner, K.S.; Zweig, G.
1987-09-01
The arguments presented in the Comment by Liebman and Huheey are shown to be incorrect. The operational equivalence of Mulliken ground-state electronegativities and Pauling electronegativities is demonstrated for neutral atoms. It is shown that ground-state electronegativities and valence-state electronegativities for both neutral atoms and ions are also operationally equivalent. A single electronegativity scale based on Mulliken ground-state electronegativities may therefore be used for neutral atoms, ions, and fractionally charged atoms, as originally implied in the paper by Lackner and Zweig.
Fine-Structure of the ground state of fluorine-like atoms%类氟离子基态的精细结构
Institute of Scientific and Technical Information of China (English)
黄时中; 倪秀波; 马堃; 吴长义
2008-01-01
以多电子精细结构哈密顿的球张量形式为基础,借助不可约张量理论,建立了类氟离子基态精细结构能量的解析表达式.完成了所有角向积分和自旋求和计算,使精细结构能量表示为若干个径向积分之和.在此基础上对类氟体系(Z=9～13)基态的精细结构能量进行了具体计算,计算结果与实验数据符合得较好.%Based on the tensor expressin of the fine-structure Hamiltonian for many-electron atoms, and with the help of the irreducibhle tensor theory ,and analytical method of calculating the fine-structure energy of fluo-rine-like atoms in the ground state has been established. All the angular integrations and spin summations involved in the problem have been carried out explicitly.The energy is expressed finally as sa sum of radial integrations.The fine-structure energies of the ground state of fluorine-like atoms from Z=9 to 13 have been calculated. The results are in close agreement with the experimental data.
Fine-structure studies of the ground state of boron-like atoms%类硼离子基态的精细结构
Institute of Scientific and Technical Information of China (English)
胡健; 黄时中; 吴长义; 马堃; 倪秀波
2008-01-01
Based on the tensor expression of the fine-structure Hamiltonian for many-electron atoms, and with the help of the irreducible tensor theory, an analytical method of calculating the fine-structure energy of Boron-like atoms in the ground state has been established. All the angular integrations and spin summations involved in the problem have been carried out explicitly. The energy is expressed finally as a sum of radial integrations. The total energy levels of the ground state of boron-like atoms from Z=5 to 8 have been calculated. The results are in close agreement with the experimental data.%以多电子精细结构哈密顿的球张量形式为基础,借助不可约张量理论,建立了类硼离子基态精细结构能量的解析表达式.完成了所有角向积分和自旋求和计算,使精细结构能量表示为若干个径向积分之和.在此基础上计算了类硼体系(Z=5～8)基态精细结构能量,计算结果与实验数据符合得较好.
High-accuracy measurement of the {sup 87}Rb ground-state hyperfine splitting in an atomic fountain
Energy Technology Data Exchange (ETDEWEB)
Bize, S.; Sortais, Y.; Clairon, A. [Observatoire de Paris (France). BNM-LPTF; Santos, M.S. [Inst. de Fisica de Sao Carlos-USP, Dept. de Fisica e Ciencia dos Materiais, Sao Carlos (Brazil); Mandache, C. [Inst. National de Fizica Laserilor, Plasmei si Radiatiei, Bucuresti, Magurele (Romania); Salomon, C. [Lab. Kastler Brossel, Ecole Normale Superieure, Paris (France)
1999-03-01
We describe the operation of a laser-cooled rubidium {sup 87}Rb frequency standard. We present a new measurement of the {sup 87}Rb hyperfine frequency with a 1.3 x 10{sup -14} relative accuracy, by comparison with a Cs fountain primary standard. The measured {sup 87}Rb ground-state hyperfine splitting is {nu}{sup {sub 87}}{sub Rb} = 6 834 682 610.90429(9) Hz. This value differs from previously published values (see Essen L., Hope E. G. and Sutcliffe D. (1961); Penselin S., Moran T., Cohen W. and Winkler G. (1962); Arditi M. and Cerez P. (1972)) by about 2-3 Hz and is 10{sup 4} times more accurate. Because of the low collisional shift in {sup 87}Rb, future improvements may lead to a stability of 1 x 10{sup -14}{tau}{sup -1/2} and a relative accuracy in the 10{sup -17} range. (orig.) 23 refs.
Energy Technology Data Exchange (ETDEWEB)
Rowe, Mary Anderson [Univ. of California, Berkeley, CA (United States)
1999-05-01
This thesis describes an experiment in which a neutral atom laser trap loaded with radioactive ^{21}Na was improved and then used for measurements. The sodium isotope (half-life=22 sec) is produced on line at the 88 in. cyclotron at Lawrence Berkeley National Laboratory. The author developed an effective magnesium oxide target system which is crucial to deliver a substantive beam of ^{21}Na to the experiment. Efficient manipulation of the ^{21}Na beam with lasers allowed 30,000 atoms to be contained in a magneto-optical trap. Using the cold trapped atoms, the author measured to high precision the hyperfine splitting of the atomic ground state of ^{21}Na. She measured the 3S_{1/2}(F=1,m=0)-3S_{1/2}(F=2,m=0) atomic level splitting of ^{21}Na to be 1,906,471,870±200 Hz. Additionally, she achieved initial detection of beta decay from the trap and evaluated the prospects of precision beta decay correlation studies with trapped atoms.
Fourier-Legendre expansion of the one-electron density-matrix of ground-state two-electron atoms
Ragot, Sebastien; Ruiz, Maria Belen
2009-01-01
The density-matrix rho(r, r') of a spherically symmetric system can be expanded as a Fourier-Legendre series of Legendre polynomials Pl(cos(theta) = r.r'/rr'). Application is here made to harmonically trapped electron pairs (i.e. Moshinsky's and Hooke's atoms), for which exact wavefunctions are known, and to the helium atom, using a near-exact wavefunction. In the present approach, generic closed form expressions are derived for the series coefficients of rho(r, r'). The series expansions are...
Iseki, Sachiko; Hashizume, Hiroshi; Jia, Fengdong; Takeda, Keigo; Ishikawa, Kenji; Ohta, Takayuki; Ito, Masafumi; Hori, Masaru
2011-11-01
Penicillium digitatum spores were inactivated using an oxygen-radical source that supplies only neutral oxygen radicals. Vacuum ultraviolet absorption spectroscopy was used to measure the ground-state atomic oxygen [O (3Pj)] densities and they were estimated to be in the range of 1014-1015 cm-3. The inactivation rate of P. digitatum spores was correlated with the O (3Pj) density. The result indicates that O (3Pj) is the dominant species in the inactivation. The inactivation rate constant of P. digitatum spores by O (3Pj) was estimated to be on the order of 10-17 cm3 s-1 from the measured O (3Pj) densities and inactivation rates.
Hancox, Cindy I; Doret, S Charles; Hummon, Matthew T; Krems, Roman V; Doyle, John M
2005-01-14
The Zeeman relaxation rate in cold collisions of Ti(3d(2)4s(2) 3F2) with He is measured. We find that collisional transfer of angular momentum is dramatically suppressed due to the presence of the filled 4s(2) shell. The degree of electronic interaction anisotropy, which is responsible for Zeeman relaxation, is estimated to be about 200 times smaller in the Ti-He complex than in He complexes with typical non-S-state atoms.
Energy Technology Data Exchange (ETDEWEB)
Oks, E. [Physics Department, Auburn University, Auburn, AL (United States)
2001-06-14
A long-standing dispute concerning the high-energy tail of the linear momentum distribution (HTMD) in the ground state of hydrogen atoms/hydrogen-like ions (GSHA) has been unresolved up to now. A possible resolution of the above dispute might be connected to the problem of the role of singular solutions of quantal equations, which is a fundamental problem in its own right. The paradigm is that, even allowing for finite nuclear sizes, singular solutions of the Dirac equation for the Coulomb problem should be rejected for nuclear charges Z<1/{alpha}{approx}137. In this paper we break this paradigm. First, we derive a general condition for matching a regular interior solution with a singular exterior solution of the Dirac equation for arbitrary interior and exterior potentials. Then we find explicit forms of several classes of potentials that allow such a match. Finally, we show that, as an outcome, the HTMD for the GSHA acquires terms falling off much slower than the 1/p{sup 6}-law prescribed by the previously adopted quantal result. Our results open up a unique way to test intimate details of the nuclear structure by performing atomic (rather than nuclear) experiments and calculations. (author)
Energy Technology Data Exchange (ETDEWEB)
Es-sebbar, Et; C-Gazeau, M; Benilan, Y; Jolly, A [LISA, Universites Paris-Est Creteil Val de Marne (UPEC) and Paris Denis Diderot, CNRS-UMR 7583, 61, avenue du General de Gaulle, 94010 Creteil Cedex (France); Pintassilgo, C D, E-mail: essebbar@lisa.univ-paris12.f [Instituto de Plasmas e Fusao Nuclear-Laboratorio Associado, Instituto Superior Tecnico, 1049-001 Lisboa (Portugal)
2010-08-25
Following a first study on a late afterglow in flowing pure nitrogen post discharge, we report new two-photon absorption laser-induced fluorescence (TALIF) measurements of the absolute ground-state atomic nitrogen density N({sup 4}S) and investigate the influence of methane introduced downstream from the discharge by varying the CH{sub 4} mixing ratio from 0% up to 50%. The N ({sup 4}S) maximum density is about 2.2 x 10{sup 15} cm{sup -3} in pure N{sub 2} for a residence time of 22 ms and does not change significantly for methane mixing ratio up to {approx}15%, while above, a drastic decrease is observed. The influence of the residence time has been studied. A kinetic model has been developed to determine the elementary processes responsible for the evolution of the N ({sup 4}S) density in N{sub 2}/CH{sub 4} late afterglow. This model shows the same decrease as the experimental results even though absolute density values are always larger by about a factor of 3. In the late afterglow three-body recombination dominates the loss of N ({sup 4}S) atoms whatever the CH{sub 4} mixing ratio. For high CH{sub 4} mixing ratio, the destruction process through collisions with CH{sub 3}, H{sub 2}CN and NH becomes important and is responsible for the observed decrease of the N ({sup 4}S) density.
Szmytkowski, Radosław
2016-01-01
The ground state of the Dirac one-electron atom, placed in a weak, static electric field of definite $2^{L}$-polarity, is studied within the framework of the first-order perturbation theory. The Sturmian expansion of the generalized Dirac-Coulomb Green function [R. Szmytkowski, J. Phys. B 30 (1997) 825, erratum: 30 (1997) 2747] is used to derive closed-form analytical expressions for various far-field and near-nucleus static electric multipole susceptibilities of the atom. The far-field multipole susceptibilities --- the polarizabilities $\\alpha_{L}$, electric-to-magnetic cross-susceptibilities $\\alpha_{\\mathrm{E}L\\to\\mathrm{M}(L\\mp1)}$ and electric-to-toroidal-magnetic cross-susceptibilities $\\alpha_{\\mathrm{E}L\\to\\mathrm{T}L}$ --- are found to be expressible in terms of one or two non-terminating generalized hypergeometric functions ${}_{3}F_{2}$ with the unit argument. Counterpart formulas for the near-nucleus multipole susceptibilities --- the electric nuclear shielding constants $\\sigma_{\\mathrm{E}L\\to\\m...
Indian Academy of Sciences (India)
HUA FANG
2016-09-01
The ground-state triple proton/H-atom transfer (GSTPT/GSTHAT) reactions in HCOOH complexed cyclically with H₂O, CH₃OH, NH₃ and mixed solvents H₂O-NH₃/CH₃ OH-NH₃ were studied byquantum mechanical methods in heptane. The GSTPT/GSTHAT in HCOOH-(H₂O) ₂, HCOOH-(CH₃OH)₂, HCOOH-(NH₃)₂, HCOOH-H₂O-NH₃, HCOOH-NH₃-H₂O, HCOOH-CH₃OH-NH₃ and HCOOH-NH₃-CH₃ OH systems all occurred in an asynchronous but concerted protolysis mechanism. The formation pattern of the H-bonded chain was important to reduce the proton/H-atom transfer barrier. For the HCOOH-S₁-S₂ (S₁, S₂: H₂O, CH₃OH, NH₃) complex, the GSTPT/GSTHAT barrier height of the HCOOH-S₁-S₂ complex, in which the H-bonded chain was formed with different solvent molecules, was lower than that of HCOOH-S₁-S₂ complex, in which the H-bonded chain was composed of same solvent molecules. H-bonded chain consisting of mixed solvent molecules can accumulate their proton-accepting abilities and then speed up proton/H-atom transfer. When the less-basic H₂O or CH₃OH is connected to O-H group of HCOOH directly and the PT/HAT process is started by accepting a proton/H-atom from HCOOH, the PT/HAT reaction would be pulled by the more basic NH₃ along the H-bonded chain from the front. On the contrary, when the more-basic NH₃ is bonded to O-H group of HCOOH directly, the less-basic H₂O or CH₃OH hardly pulled PT/HAT process from the front. A good correlation between the proton-accepting ability (basicity) of the H-bonded chain and the GSTPT/GSTHAT barrier height was obtained.
From carbon nanotubes to carbon atomic chains
Casillas García, Gilberto; Zhang, Weijia; José-Yacamán, Miguel
2010-10-01
Carbyne is a linear allotrope of carbon. It is formed by a linear arrangement of carbon atoms with sp-hybridization. We present a reliable and reproducible experiment to obtain these carbon atomic chains using few-layer-graphene (FLG) sheets and a HRTEM. First the FLG sheets were synthesized from worm-like exfoliated graphite and then drop-casted on a lacey-carbon copper grid. Once in the TEM, two holes are opened near each other in a FLG sheet by focusing the electron beam into a small spot. Due to the radiation, the carbon atoms rearrange themselves between the two holes and form carbon fibers. The beam is concentrated on the carbon fibers in order excite the atoms and induce a tension until multi wall carbon nanotube (MWCNT) is formed. As the radiation continues the MWCNT breaks down until there is only a single wall carbon nanotube (SWCNT). Then, when the SWCNT breaks, an atomic carbon chain is formed, lasts for several seconds under the radiation and finally breaks. This demonstrates the stability of this carbon structure.
Es-sebbar, Et-touhami
2012-11-27
Absolute ground-state density of nitrogen atoms N (2p3 4S3/2) in non-equilibrium Townsend dielectric barrier discharges (TDBDs) at atmospheric pressure sustained in N2/N2O and N2/O2 gas mixtures has been measured using Two-photon absorption laser-induced fluorescence (TALIF) spectroscopy. The quantitative measurements have been obtained by TALIF calibration using krypton as a reference gas. We previously reported that the maximum of N (2p3 4S3/2) atom density is around 3 × 1014 cm-3 in pure nitrogen TDBD, and that this maximum depends strongly on the mean energy dissipated in the gas. In the two gas mixtures studied here, results show that the absolute N (2p3 4S3/2) density is strongly affected by the N2O and O2 addition. Indeed, the density still increases exponentially with the energy dissipated in the gas but an increase in N2O and O2 amounts (a few hundreds of ppm) leads to a decrease in nitrogen atom density. No discrepancy in the order of magnitude of N (2p3 4S3/2) density is observed when comparing results obtained in N2/N2O and N2/O2 mixtures. Compared with pure nitrogen, for an energy of ∼90 mJ cm-3, the maximum of N (2p3 4S3/2) density drops by a factor of 3 when 100 ppm of N2O and O2 are added and it reduces by a factor of 5 for 200 ppm, to reach values close to our TALIF detection sensitivity for 400 ppm (1 × 1013 cm -3 at atmospheric pressure). © 2013 IOP Publishing Ltd.
Whitfield, J D; Biamonte, J D
2012-01-01
Designing and optimizing cost functions and energy landscapes is a problem encountered in many fields of science and engineering. These landscapes and cost functions can be embedded and annealed in experimentally controllable spin Hamiltonians. Using an approach based on group theory and symmetries, we examine the embedding of Boolean logic gates into the ground state subspace of such spin systems. We describe parameterized families of diagonal Hamiltonians and symmetry operations which preserve the ground state subspace encoding the truth tables of Boolean formulas. The ground state embeddings of adder circuits are used to illustrate how gates are combined and simplified using symmetry. Our work is relevant for experimental demonstrations of ground state embeddings found in both classical optimization as well as adiabatic quantum optimization.
Atomic transportation via carbon nanotubes.
Wang, Quan
2009-01-01
The transportation of helium atoms in a single-walled carbon nanotube is reported via molecular dynamics simulations. The efficiency of the atomic transportation is found to be dependent on the type of the applied loading and the loading rate as well as the temperature in the process. Simulations show the transportation is a result of the van der Waals force between the nanotube and the helium atoms through a kink propagation initiated in the nanotube.
Abundance of atomic carbon /C I/ in dense interstellar clouds
Phillips, T. G.; Huggins, P. J.
1981-01-01
The abundance of interstellar neutral atomic carbon is investigated by means of its ground state fine-structure line emission at 492 GHz using the 91.5 cm telescope of NASAs Kuiper Airborne Observatory. Atomic carbon is found to be very abundant in dense interstellar molecular clouds with column densities of about 10 to the 19th per sq cm. Because the observations have considerably greater column densities than current theories of carbon chemistry, it is suggested that the physical conditions of these clouds are not as simple as assumed in the models. Various situations are discussed which would lead to large C I abundances, including the possibility that the chemical lifetimes of the clouds are relatively short.
类氩体系基态能量的相对论修正%Relativistic corrections to the ground state energies of the agron-like atoms
Institute of Scientific and Technical Information of China (English)
张勇; 黄时中
2015-01-01
Based on the tensor expression for the Breit-Pauli Hamiltonian and with the aid of irreducible tensor theo-ry, the matrix elements in sets of Slater functions of the relativistic correction operators, which include mass correction term, one-and two-body Darwin correction terms, spin-spin contact interaction term and orbit-orbit interaction term, have been derived explicitly and presented by radial matrix elements.The theory is applied to the calculations of ground state energies of Agron-like atoms and all the relative differences are smaller than 0.046%.%以相对论修正哈密顿（包括质量修正、单体和双体达尔文修正、自旋－自旋接触相互作用）的张量形式为基础，借助不可约张量理论导出了类氩体系基态能量的相对论修正的解析表达式．在斯莱特表象中完成了所有的角向积分和自旋求和计算，能量的相对论修正式用径向矩阵元的线性组合来表示．对类氩体系基态能量的相对论修正值进行了具体计算，修正后基态能量与实验值的相对误差小于0.0459％．
Institute of Scientific and Technical Information of China (English)
Shi De-Heng; Zhang Jin-Ping; Sun Jin-Feng; Liu Yu-Fang; Zhu Zun-Lue
2009-01-01
The potential energy curve of the CD(X2Ⅱ) radical is obtained using the coupled-cluster singles-doublesapproximate-triples [CCSD(T)] theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions,aug-cc-pV5Z. The potential energy curve is fitted to the Murrell-Sorbie function,which is usedto determine the spectroscopic parameters. The obtained D0,De,Re,ωe,ωeXe,αe and Be values are 3.4971 eV,3.6261 eV,0.11197 nm,2097.661 cm-1,34.6963 cm-1,0.2083 cm-1 and 7.7962 cm-1,respectively,which conform almost perfectly to the available measurements. With the potential obtained at the UCCSD(T)/aug-cc-pV5Z level of theory,a total of 24 vibrational states have been predicted for the first time when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The complete vibrational levels,the classical turning points,the inertial rotation constants and centrifugal distortion constants are reproduced from the CD(X2Ⅱ) potential when J = 0,and are in excellent agreement with the available measurements. The total and the various partial-wave cross sections are calculated for the elastic collisions between the ground-state C and D atoms at energies from 1.0× 10-11 to 1.0× 10-4 a.u. When the two atoms approach each other along the CD(X2Ⅱ) potential energy curve. Only one shape resonance is found in the total elastic cross sections,and the resonant energy is 8.36×10-6 a.u. The results show that the shape of the total elastic cross section is mainly dominated by the s partial wave at very low temperatures. Because of the weak shape resonances coming from higher partial waves,most of them are passed into oblivion by the strong total elastic cross sections.
Trapped Antihydrogen in Its Ground State
Gabrielse, G; Kolthammer, W S; McConnell, R; Richerme, P; Grzonka, D; Oelert, W; Sefzick, T; Zielinski, M; Fitzakerley, D W; George, M C; Hessels, E A; Storry, C H; Weel, M; Mullers, A; Walz, J
2012-01-01
Antihydrogen atoms are confined in an Ioffe trap for 15 to 1000 seconds -- long enough to ensure that they reach their ground state. Though reproducibility challenges remain in making large numbers of cold antiprotons and positrons interact, 5 +/- 1 simultaneously-confined ground state atoms are produced and observed on average, substantially more than previously reported. Increases in the number of simultaneously trapped antithydrogen atoms H are critical if laser-cooling of trapped antihydrogen is to be demonstrated, and spectroscopic studies at interesting levels of precision are to be carried out.
Singlet Ground State Magnetism:
DEFF Research Database (Denmark)
Loidl, A.; Knorr, K.; Kjems, Jørgen;
1979-01-01
The magneticGamma 1 –Gamma 4 exciton of the singlet ground state system TbP has been studied by inelastic neutron scattering above the antiferromagnetic ordering temperature. Considerable dispersion and a pronounced splitting was found in the [100] and [110] directions. Both the band width...... and the splitting increased rapidly as the transition temperature was approached in accordance with the predictions of the RPA-theory. The dispersion is analysed in terms of a phenomenological model using interactions up to the fourth nearest neighbour....
Detection of the 610 micron /492 GHz/ line of interstellar atomic carbon
Phillips, T. G.; Huggins, P. J.; Kuiper, T. B. H.; Miller, R. E.
1980-01-01
The ground-state transition of neutral atomic carbon, 3P1-3P0, has been detected in the interstellar medium at the frequency of 492.162 GHz determined in the laboratory by Saykally and Evenson (1980). The observations were made from the NASA Kuiper Airborne Observatory using an InSb heterodyne bolometer receiver. The line was detected as strong emission from eight molecular clouds and apparently provides a widely useful probe of the interstellar medium.
March, N H; Nagy, A
2008-11-21
Following some studies of integral(n)(r)inverted DeltaV(r)dr by earlier workers for the density functional theory (DFT) one-body potential V(r) generating the exact ground-state density, we consider here the special case of spherical atoms. The starting point is the differential virial theorem, which is used, as well as the Hiller-Sucher-Feinberg [Phys. Rev. A 18, 2399 (1978)] identity to show that the scalar quantity paralleling the above vector integral, namely, integral(n)(r) partial differential(V)(r)/partial differential(r)dr, is determined solely by the electron density n(0) at the nucleus for the s-like atoms He and Be. The force - partial differential(V)/ partial differential(r) is then related to the derivative of the exchange-correlation potential V(xc)(r) by terms involving only the external potential in addition to n(r). The resulting integral constraint should allow some test of the quality of currently used forms of V(xc)(r). The article concludes with results from the differential virial theorem and the Hiller-Sucher-Feinberg identity for the exact many-electron theory of spherical atoms, as well as for the DFT for atoms such as Ne with a closed p shell.
An HTP kinetics study of the reaction between ground-state H atoms and NH3 from 500 to 1140 K
Marshall, Paul; Fontijn, Arthur
1986-09-01
The H+NH3 reaction has been investigated using the high-temperature photochemistry (HTP) technique. H(1 2S) atoms were generated by flash photolysis of NH3 and monitored by time-resolved atomic resonance fluorescence with pulse counting. The rate coefficient for 660≤T≤1140 K is given by k(T)=(5.7±2.8)×10-10 exp[(-8650±410)K/T] cm3 molecule-1 s-1, where the uncertainties represent one standard deviation based on a propagation of error treatment including systematic errors. The Arrhenius plot reveals curvature between 500 and 660 K which follows the results of quantum mechanical tunneling calculations based on transition state theory and an Eckart potential.
Electronic ground state of Ni$_2^+$
Zamudio-Bayer, V; Bülow, C; Leistner, G; Terasaki, A; Issendorff, B v; Lau, J T
2016-01-01
The $^{4}\\Phi_{9/2}$ ground state of the Ni$_2^+$ diatomic molecular cation is determined experimentally from temperature and magnetic-field-dependent x-ray magnetic circular dichroism spectroscopy in a cryogenic ion trap, where an electronic and rotational temperature of $7.4 \\pm 0.2$ K was achieved by buffer gas cooling of the molecular ion. The contribution of the magnetic dipole term to the x-ray magnetic circular dichroism spin sum rule amounts to $7\\, T_z = 0.17 \\pm 0.06$ $\\mu_B$ per atom, approximately 11 \\% of the spin magnetic moment. We find that, in general, homonuclear diatomic molecular cations of $3d$ transition metals seem to adopt maximum spin magnetic moments in their electronic ground states.
Institute of Scientific and Technical Information of China (English)
Zhu Zun-Lue; Zhang Xiao-Niu; Kou Su-Hua; Shi De-Heng; Sun Jin-Feng
2010-01-01
Interaction potentials for LiCl(X1Σ+) are constructed by the highly accurate valence internally contracted multireference configuration interaction in combination with a number of large correlation-consistent basis sets,which are used to determine the spectroscopic parameters (Do,De,Re,ωe,ωeχe,Βe and αe).The potentials obtained at the basis sets,i.e.,aug-cc-pV5Z-JKFI for Cl and cc-pV5Z for Li,are selected to study the elastic collision properties of Li and Cl atoms at the impact energies from 1.0×10-12 to 1.0×10-4 a.u.The derived total elastic cross sections are very large and almost constant at ultralow temperatures,and their shapes are mainly dominated by the s-partial wave at very low impact energies.Only one shape resonance can be found in the total el.astic cross sections over the present collision energy regime,which is rather strong and obviously broadened by the overlap contributions of the abundant resonances coming from various partial waves.Abundant resonances exist for the elastic partial-wave cross sections until l = 22 partial waves.The vibrational manifolds of the LiCl(X1Σ+) molecule,which are predicted at the present level of theory and the basis sets cc-pV5Z for Li and the aug-cc-pV5Z-JKFI for Cl,should achieve much high accuracy due to the employment of the large correlation-consistent basis sets.
Nanoscale atomic waveguides with suspended carbon nanotubes
Peano, V; Kasper, A; Egger, R
2005-01-01
We propose an experimentally viable setup for the realization of one-dimensional ultracold atom gases in a nanoscale magnetic waveguide formed by single doubly-clamped suspended carbon nanotubes. We show that all common decoherence and atom loss mechanisms are small guaranteeing a stable operation of the trap. Since the extremely large current densities in carbon nanotubes are spatially homogeneous, our proposed architecture allows to overcome the problem of fragmentation of the atom cloud. Adding a second nanowire allows to create a double-well potential with a moderate tunneling barrier which is desired for tunneling and interference experiments with the advantage of tunneling distances being in the nanometer regime.
Zhang, Qingnan; Qu, Hui; Chen, Mohua; Zhou, Mingfei
2016-01-28
The reactions of carbon dioxide with scandium monoxide molecules and scandium atoms are investigated using matrix isolation infrared spectroscopy in solid neon. The species formed are identified by the effects of isotopic substitution on their infrared spectra as well as density functional calculations. The results show that the ground state ScO molecule reacts with carbon dioxide to form the carbonate complex ScCO3 spontaneously on annealing. The ground state Sc atom reacts with two carbon dioxide molecules to give the carbonate carbonyl complex OCScCO3 via the previously reported OScCO insertion intermediate on annealing. The observation of these spontaneous reactions is consistent with theoretical predictions that both the Sc + 2CO2 → OCScCO3 and ScO + CO2 → ScCO3 reactions are thermodynamically exothermic and are kinetically facile, requiring little or no activation energy.
Stefańska, Patrycja
2011-01-01
The Sturmian expansion of the generalized Dirac-Coulomb Green function [R. Szmytkowski, J. Phys. B 30 (1997) 825; erratum 30 (1997) 2747] is exploited to derive closed-form expressions for electric ($\\sigma_{\\mathrm{E}}$) and magnetic ($\\sigma_{\\mathrm{M}}$) dipole shielding constants for the ground state of the relativistic hydrogen-like atom with a point-like and spinless nucleus of charge $Ze$. It is found that $\\sigma_{\\mathrm{E}}=Z^{-1}$ (as it should be) and $$\\sigma_{\\mathrm{M}}=-(2Z\\alpha^{2}/27)(4\\gamma_{1}^{3}+6\\gamma_{1}^{2}-7\\gamma_{1}-12) /[\\gamma_{1}(\\gamma_{1}+1)(2\\gamma_{1}-1)],$$ where $\\gamma_{1}=\\sqrt{1-(Z\\alpha)^{2}}$ ($\\alpha$ is the fine-structure constant). This expression for $\\sigma_{\\mathrm{M}}$ agrees with earlier findings of several other authors, obtained with the use of other analytical techniques, and is elementary compared to an alternative one presented recently by Cheng \\emph{et al.} [J. Chem. Phys. 130 (2009) 144102], which involves an infinite series of ratios of the Euler'...
Growth and Destruction of PAH Molecules in Reactions with Carbon Atoms
Krasnokutski, Serge A.; Huisken, Friedrich; Jäger, Cornelia; Henning, Thomas
2017-02-01
A very high abundance of atomic carbon in the interstellar medium (ISM), and the high reactivity of these species toward different hydrocarbon molecules including benzene, raise questions regarding the stability of polycyclic aromatic hydrocarbon (PAH) molecules in space. To test the efficiency of destruction of PAH molecules via reactions with atomic carbon, we performed a set of laboratory and computational studies of the reactions of naphthalene, anthracene, and coronene molecules with carbon atoms in the ground state. The reactions were investigated in liquid helium droplets at T = 0.37 K and by quantum chemical computations. Our studies suggest that all small and all large catacondensed PAHs react barrierlessly with atomic carbon, and therefore should be efficiently destroyed by such reactions in a broad temperature range. At the same time, large compact pericondensed PAHs should be more inert toward such a reaction. In addition, taking into account their higher photostability, much higher abundances of pericondensed PAHs should be expected in various astrophysical environments. The barrierless reactions between carbon atoms and small PAHs also suggest that, in the ISM, these reactions could lead to the bottom-up formation of PAH molecules.
Estimation of beryllium ground state energy by Monte Carlo simulation
Energy Technology Data Exchange (ETDEWEB)
Kabir, K. M. Ariful [Department of Physical Sciences, School of Engineering and Computer Science, Independent University, Bangladesh (IUB) Dhaka (Bangladesh); Halder, Amal [Department of Mathematics, University of Dhaka Dhaka (Bangladesh)
2015-05-15
Quantum Monte Carlo method represent a powerful and broadly applicable computational tool for finding very accurate solution of the stationary Schrödinger equation for atoms, molecules, solids and a variety of model systems. Using variational Monte Carlo method we have calculated the ground state energy of the Beryllium atom. Our calculation are based on using a modified four parameters trial wave function which leads to good result comparing with the few parameters trial wave functions presented before. Based on random Numbers we can generate a large sample of electron locations to estimate the ground state energy of Beryllium. Our calculation gives good estimation for the ground state energy of the Beryllium atom comparing with the corresponding exact data.
Pieper, Steven C.; Wiringa, R. B.; Pandharipande, V. R.
1990-01-01
A variational method is used to study the ground state of 16O. Expectation values are computed with a cluster expansion for the noncentral correlations in the wave function; the central correlations and exchanges are treated to all orders by Monte Carlo integration. The expansion has good convergence. Results are reported for the Argonne v14 two-nucleon and Urbana VII three-nucleon potentials.
Institute of Scientific and Technical Information of China (English)
金锐; 高翔; 曾德灵; 顾春; 岳现房; 李家明
2016-01-01
) Furthermore, with Dirac-Slater method we can ob-tain the localized self-consistent potential, thereby we can study the orbital competition rules for different atoms. Using the three of our designed atomic orbital competition graphs, all of our calculated ground configurations for over 7000 ionized atoms are conveniently expressed. We systematically summarize the rules of orbital competitions for different elements in different periods. We elucidate the mechanism of orbital competition (i.e., orbital collapsing) with the help of self-consistent atomic potential of ionized atoms. Also we compare the orbital competition rules for different periods of transition elements, the rare-earth and transuranium elements with the variation of the self-consistent filed for different periods. On this basis, we summarize the relationship between the orbital competitions and some bulk properties forsome elements, such as the superconductivity, the optical properties, the mechanical strength, and the chemistry activ-ities. We find that there exist some “abnormal” orbital competitions for some lowly ionized and neutral atoms which may lead to the unique bulk properties for the element. With the ground state electronic structures of ionized atoms, we can construct the basis of accurate quasi-complete configuration interaction (CI) calculations, and further accurately calculate the physical quantities like the energy levels, transition rates, collision cross section, etc. Therefore we can meet the requirements of scientific researches such as the analysis of high-power free-electron laser experiments and the accurate measurement of the mass of nuclei.%离化态原子广泛存在于等离子体物质中，其相关性质是天体物理、受控核聚变等前沿科学研究领域的重要基础。基于独立电子近似，本文系统研究了扩展周期表元素(26 Z 6119)所有中性和离化态原子的基态电子结构。基于设计的原子轨道竞争图，系统总结了各周期
The abundance of atomic carbon near the ionization fronts in M17 and S140
Keene, J.; Blake, G. A.; Phillips, T. G.; Huggins, P. J.; Beichman, C. A.
1985-01-01
The 492 GHz ground-state line of atomic carbon in the edge-on ionization fronts in M17 and S140 were observed. It was found that, contrary to expectation, the C I emission peaks farther into the molecular cloud from the ionization front than does the CO. In fact the peak C I abundance in M17 occurs more than 60 mag of visual extinction into the cloud from the ionization front. Calculations of the ratio of C I to CO column densities yield values of 0.1-0.2. These observations do not support chemical models which predict that neutral atomic carbon should be found only near the edges of molelcular clouds. Other models are discussed which may explain the observations.
Detection of gas atoms with carbon nanotubes
Arash, B.; Wang, Q.
2013-01-01
Owning to their unparalleled sensitivity resolution, nanomechanical resonators have excellent capabilities in design of nano-sensors for gas detection. The current challenge is to develop new designs of the resonators for differentiating distinct gas atoms with a recognizably high sensitivity. In this work, the characteristics of impulse wave propagation in carbon nanotube-based sensors are investigated using molecular dynamics simulations to provide a new method for detection of noble gases. A sensitivity index based on wave velocity shifts in a single-walled carbon nanotube, induced by surrounding gas atoms, is defined to explore the efficiency of the nano-sensor. The simulation results indicate that the nano-sensor is able to differentiate distinct noble gases at the same environmental temperature and pressure. The inertia and the strengthening effects by the gases on wave characteristics of carbon nanotubes are particularly discussed, and a continuum mechanics shell model is developed to interpret the effects.
Borromean ground state of fermions in two dimensions
DEFF Research Database (Denmark)
G. Volosniev, A.; V. Fedorov, D.; S. Jensen, A.;
2014-01-01
-body threshold. They are the lowest in a possible sequence of so-called super-Efimov states. While the observation of the super-Efimov scaling could be very difficult, the borromean ground state should be observable in cold atomic gases and could be the basis for producing a quantum gas of three-body states...
Observation of Hyperfine Transitions in Trapped Ground-State Antihydrogen
Olin, Arthur
2015-01-01
This paper discusses the first observation of stimulated magnetic resonance transitions between the hyperfine levels of trapped ground state atomic antihydrogen, confirming its presence in the ALPHA apparatus. Our observations show that these transitions are consistent with the values in hydrogen to within 4~parts~in~$10^3$. Simulations of the trapped antiatoms in a microwave field are consistent with our measurements.
Arora, Bindiya; Sahoo, B K
2013-01-01
We evaluate separation dependent van der Waal dispersion ($C_3$) coefficients for the interactions of the Li, Na, K and Rb alkali atoms with a graphene layer and with a single walled carbon nanotube (CNT) using the hydrodynamic and Dirac models. The results from both the models are evaluated using accurate values of the dynamic polarizabilities of the above atoms. Accountability of these accurate values of dynamical polarizabilities of the alkali atoms in determination of the above $C_3$ coefficients are accentuated by comparing them with the coefficients evaluated using the dynamic dipole polarizabilities estimated from the single oscillator approximation which are typically employed in the earlier calculations. For practical description of the atom-surface interaction potentials the radial dependent $C_3$ coefficients are given for a wide range of separation distances between the ground states of the considered atoms and the wall surfaces and also for different values of nanotube radii. The coefficients for...
Electron dynamics in the carbon atom induced by spin-orbit interaction
Rey, H F
2014-01-01
We use R-Matrix theory with Time dependence (RMT) to investigate multiphoton ionization of ground-state atomic carbon with initial orbital magnetic quantum number $M_L$=0 and $M_L$=1 at a laser wavelength of 390 nm and peak intensity of 10$^{14}$ W cm$^{-2}$. Significant differences in ionization yield and ejected-electron momentum distribution are observed between the two values for $M_L$. We use our theoretical results to model how the spin-orbit interaction affects electron emission along the laser polarization axis. Under the assumption that an initial C atom is prepared at zero time delay with $M_L=0$, the dynamics with respect to time delay of an ionizing probe pulse modelled using RMT theory is found to be in good agreement with available experimental data.
Rey, H. F.; van der Hart, H. W.
2014-09-01
We use R-matrix theory with time dependence (RMT) to investigate multiphoton ionization of ground-state atomic carbon with initial orbital magnetic quantum number ML=0 and ML=1 at a laser wavelength of 390 nm and peak intensity of 1014W/cm2. Significant differences in ionization yield and ejected-electron momentum distribution are observed between the two values for ML. We use our theoretical results to model how the spin-orbit interaction affects electron emission along the laser polarization axis. Under the assumption that an initial C atom is prepared at zero time delay with ML=0, the dynamics with respect to time delay of an ionizing probe pulse modeled by using RMT theory is found to be in good agreement with available experimental data.
Xia, Shu-Hua; Xie, Bin-Bin; Fang, Qiu; Cui, Ganglong; Thiel, Walter
2015-04-21
Excited-state intramolecular proton transfer (ESIPT) between two highly electronegative atoms, for example, oxygen and nitrogen, has been intensely studied experimentally and computationally, whereas there has been much less theoretical work on ESIPT to other atoms such as carbon. We have employed CASSCF, MS-CASPT2, RI-ADC(2), OM2/MRCI, DFT, and TDDFT methods to study the mechanistic photochemistry of 2-phenylphenol, for which such an ESIPT has been observed experimentally. According to static electronic structure calculations, irradiation of 2-phenylphenol populates the bright S1 state, which has a rather flat potential in the Franck-Condon region (with a shallow enol minimum at the CASSCF level) and may undergo an essentially barrierless ESIPT to the more stable S1 keto species. There are two S1/S0 conical intersections that mediate relaxation to the ground state, one in the enol region and one in the keto region, with the latter one substantially lower in energy. After S1 → S0 internal conversion, the transient keto species can return back to the S0 enol structure via reverse ground-state hydrogen transfer in a facile tautomerization. This mechanistic scenario is verified by OM2/MRCI-based fewest-switches surface-hopping simulations that provide detailed dynamic information. In these trajectories, ESIPT is complete within 118 fs; the corresponding S1 excited-state lifetime is computed to be 373 fs in vacuum. Most of the trajectories decay to the ground state via the S1/S0 conical intersection in the keto region (67%), and the remaining ones via the enol region (33%). The combination of static electronic structure computations and nonadiabatic dynamics simulations is expected to be generally useful for understanding the mechanistic photophysics and photochemistry of molecules with intramolecular hydrogen bonds.
Oxygen Atom Recombination in Carbon Dioxide Atmospheres
Jamieson, Corey; Garcia, R. M.; Pejakovic, D. A.; Kalogerakis, K. S.
2009-09-01
Understanding processes involving atomic oxygen is crucial for the study and modeling of composition, energy transfer, airglow, and transport dynamics in planetary atmospheres. Significant gaps and uncertainties exist in our understanding of the above processes, and often the relevant input from laboratory measurements is missing or outdated. We are conducting experiments to measure the rate coefficients for O + O + CO2 and O + O2 + CO2 recombination and investigate the O2 excited states produced following O-atom recombination. These laboratory measurements are key input for a quantitative understanding and reliable modeling of the atmospheres of the CO2 planets and their airglow. An ArF excimer laser with 193-nm pulsed output radiation is employed to partially photodissociate carbon dioxide. In an ambient-pressure (760 Torr) background of CO2, the O atoms produced recombine in a time scale of a few milliseconds. Detection of laser-induced fluorescence at 845 nm following two-photon excitation near 226 nm monitors the decay of the oxygen atom population. From the temporal evolution of the signal we can extract the rate coefficients for recombination of O + O and O + O2 in the presence of CO2. We also use fluorescence and resonance-enhanced multi-photon ionization techniques to detect the products of the O-atom recombination and subsequent relaxation in CO2. This work is supported by the US National Science Foundation's (NSF) Planetary Astronomy Program. Rosanne Garcia's participation was funded by the NSF Research Experiences for Undergraduates (REU) Program.
Hara, Akito; Awano, Teruyoshi
2017-06-01
Ultrashallow thermal donors (USTDs), which consist of light element impurities such as carbon, hydrogen, and oxygen, have been found in Czochralski silicon (CZ Si) crystals. To the best of our knowledge, these are the shallowest hydrogen-like donors with negative central-cell corrections in Si. We observed the ground-state splitting of USTDs by far-infrared optical absorption at different temperatures. The upper ground-state levels are approximately 4 meV higher than the ground-state levels. This energy level splitting is also consistent with that obtained by thermal excitation from the ground state to the upper ground state. This is direct evidence that the wave function of the USTD ground state is made up of a linear combination of conduction band minimums.
Single ionization of helium atoms by energetic fully stripped carbon ions
Institute of Scientific and Technical Information of China (English)
Ebrahim Ghanbari-Adivi; Sadjad Eskandari
2015-01-01
A four-body distorted wave approximation is presented for theoretical investigations of the single ionization of ground-state helium atoms by fully stripped carbon ions at impact energies of 2 MeV/amu and 100 MeV/amu. The nine-dimensional integrals for the partial quantum-mechanical transition amplitudes of the specified reaction are reduced to some analytical expressions or one-dimensional integrals over real variables. Fully differential cross sections (FDCSs) are calculated and compared with their experimental values as well as the results obtained from other theories. Despite the simplicity and quickness of the proposed quadrature, the comparison shows that the obtained results are in reasonable agreement with the experiment and are compatible with those of other complicated theories.
Langevin equation path integral ground state.
Constable, Steve; Schmidt, Matthew; Ing, Christopher; Zeng, Tao; Roy, Pierre-Nicholas
2013-08-15
We propose a Langevin equation path integral ground state (LePIGS) approach for the calculation of ground state (zero temperature) properties of molecular systems. The approach is based on a modification of the finite temperature path integral Langevin equation (PILE) method (J. Chem. Phys. 2010, 133, 124104) to the case of open Feynman paths. Such open paths are necessary for a ground state formulation. We illustrate the applicability of the method using model systems and the weakly bound water-parahydrogen dimer. We show that the method can lead to converged zero point energies and structural properties.
O'Donnell, D; Scholey, C; Bianco, L; Capponi, L; Carroll, R J; Darby, I G; Donosa, L; Drummond, M; Ertugral, F; Greenlees, P T; Grahn, T; Hauschild, K; Herzan, A; Jakobsson, U; Jones, P; Joss, D T; Julin, R; Juutinen, S; Ketelhut, S; Labiche, M; Leino, M; Lopez-Martens, A; Mullholland, K; Nieminen, P; Peura, P; Rahkila, P; Rinta-Antila, S; Ruotsalainen, P; Sandzelius, M; Saren, J; Saygi, B; Simpson, J; Sorri, J; Thornthwaite, A; Uusitalo, J; 10.1103/PhysRevC.86.064315
2012-01-01
The a-decay chains originating from the s1/2 and h11/2 states in 173Au have been investigated following fusion-evaporation reactions. Four generations of a radioactivities have been correlated with 173Aum leading to a measurement of the a decay of 161Tam. It has been found that the known a decay of 161Ta, which was previously associated with the decay of the ground state, is in fact the decay of an isomeric state. This work also reports on the first observation of prompt g rays feeding the ground state of 173Au. This prompt radiation was used to aid the study of the a-decay chain originating from the s1/2 state in 173Au. Three generations of a decays have been correlated with this state leading to the observation of a previously unreported activity which is assigned as the decay of 165Reg. This work also reports the excitation energy of an a-decaying isomer in 161Ta and the Q-value of the decay of 161Tag.
Atomic Force Microscopy Characterization of Carbon Nanotubes
Energy Technology Data Exchange (ETDEWEB)
Bellucci, S [INFN - LNF Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di Frascati (Italy); Gaggiotti, G [2M Strumenti S.p.A., Roma (Italy); Marchetti, M [Universita degli Studi di Roma ' ' La Sapienza' ' , Dipartimento di Ingegneria Aerospaziale e Astronautica, Roma (Italy); Micciulla, F [INFN - LNF Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di Frascati (Italy); Mucciato, R [2M Strumenti S.p.A., Roma (Italy); Regi, M [INFN - LNF Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di Frascati (Italy)
2007-03-15
Carbon Nanotubes (CN) form a new class of materials that has attracted large interest in the scientific community because of their extraordinary properties (mechanical, electrical, thermal, etc.), as well as owing to the diversity of the proposed technological applications. The characterization of CN is the result of specific sample preparation procedures and requires the use of selected tools (e.g. SEM, HRTEM, EDX, Micro Raman, AFM, STM). We report some studies we carried out based on the CN characterization with the Atomic Force Microscopy (AFM). The general characteristics of the AFM employed and the sample preparation methods are illustrated. The research activities are focused on the development of specific analysis procedures. In fact, the interaction forces between the AFM cantilever tip and the sample, is the main parameter in the acquisition of a 3D topographic AFM micrograph.
On the ground state of metallic hydrogen
Chakravarty, S.; Ashcroft, N. W.
1978-01-01
A proposed liquid ground state of metallic hydrogen at zero temperature is explored and a variational upper bound to the ground state energy is calculated. The possibility that the metallic hydrogen is a liquid around the metastable point (rs = 1.64) cannot be ruled out. This conclusion crucially hinges on the contribution to the energy arising from the third order in the electron-proton interaction which is shown here to be more significant in the liquid phase than in crystals.
A global approach to ground state solutions
Directory of Open Access Journals (Sweden)
Philip Korman
2008-08-01
Full Text Available We study radial solutions of semilinear Laplace equations. We try to understand all solutions of the problem, regardless of the boundary behavior. It turns out that one can study uniqueness or multiplicity properties of ground state solutions by considering curves of solutions of the corresponding Dirichlet and Neumann problems. We show that uniqueness of ground state solutions can sometimes be approached by a numerical computation.
A global approach to ground state solutions
2008-01-01
We study radial solutions of semilinear Laplace equations. We try to understand all solutions of the problem, regardless of the boundary behavior. It turns out that one can study uniqueness or multiplicity properties of ground state solutions by considering curves of solutions of the corresponding Dirichlet and Neumann problems. We show that uniqueness of ground state solutions can sometimes be approached by a numerical computation.
Chains of carbon atoms: A vision or a new nanomaterial?
Banhart, Florian
2015-01-01
Linear strings of sp(1)-hybridized carbon atoms are considered as a possible phase of carbon since decades. Whereas the debate about the stability of the corresponding bulk phase carbyne continues until today, the existence of isolated chains of carbon atoms has meanwhile been corroborated experimentally. Since graphene, as the two-dimensional sp(2)-bonded allotrope of carbon, has become a vast field, the question about the importance of one-dimensional carbon became of renewed interest. The present article gives an overview of the work that has been carried out on chains of carbon atoms in the past one or two decades. The review concentrates on isolated chains of carbon atoms and summarizes the experimental observations to date. While the experimental information is still very limited, many calculations of the physical and chemical properties have been published in the past years. Some of the most important theoretical studies and their importance in the present experimental situation are reviewed.
Chains of carbon atoms: A vision or a new nanomaterial?
Directory of Open Access Journals (Sweden)
Florian Banhart
2015-02-01
Full Text Available Linear strings of sp1-hybridized carbon atoms are considered as a possible phase of carbon since decades. Whereas the debate about the stability of the corresponding bulk phase carbyne continues until today, the existence of isolated chains of carbon atoms has meanwhile been corroborated experimentally. Since graphene, as the two-dimensional sp2-bonded allotrope of carbon, has become a vast field, the question about the importance of one-dimensional carbon became of renewed interest. The present article gives an overview of the work that has been carried out on chains of carbon atoms in the past one or two decades. The review concentrates on isolated chains of carbon atoms and summarizes the experimental observations to date. While the experimental information is still very limited, many calculations of the physical and chemical properties have been published in the past years. Some of the most important theoretical studies and their importance in the present experimental situation are reviewed.
Nuclear ground-state masses and deformations: FRDM(2012)
Moller, P; Ichikawa, T; Sagawa, H
2015-01-01
We tabulate the atomic mass excesses and binding energies, ground-state shell-plus-pairing corrections, ground-state microscopic corrections, and nuclear ground-state deformations of 9318 nuclei ranging from $^{16}$O to $A=339$. The calculations are based on the finite-range droplet macroscopic model and the folded-Yukawa single-particle microscopic model. Relative to our FRDM(1992) mass table in {\\sc Atomic Data and Nuclear Data Tables} [{\\bf 59} 185 (1995)], the results are obtained in the same model, but with considerably improved treatment of deformation and fewer of the approximations that were necessary earlier, due to limitations in computer power. The more accurate execution of the model and the more extensive and more accurate experimental mass data base now available allows us to determine one additional macroscopic-model parameter, the density-symmetry coefficient $L$, which was not varied in the previous calculation, but set to zero. Because we now realize that the FRDM is inaccurate for some high...
Simulation of the hydrogen ground state in stochastic electrodynamics
Nieuwenhuizen, Theo M.; Liska, Matthew T. P.
2015-10-01
Stochastic electrodynamics is a classical theory which assumes that the physical vacuum consists of classical stochastic fields with average energy \\frac{1}{2}{{\\hslash }}ω in each mode, i.e., the zero-point Planck spectrum. While this classical theory explains many quantum phenomena related to harmonic oscillator problems, hard results on nonlinear systems are still lacking. In this work the hydrogen ground state is studied by numerically solving the Abraham-Lorentz equation in the dipole approximation. First the stochastic Gaussian field is represented by a sum over Gaussian frequency components, next the dynamics is solved numerically using OpenCL. The approach improves on work by Cole and Zou 2003 by treating the full 3d problem and reaching longer simulation times. The results are compared with a conjecture for the ground state phase space density. Though short time results suggest a trend towards confirmation, in all attempted modellings the atom ionises at longer times.
Borromean ground state of fermions in two dimensions
Volosniev, A. G.; Fedorov, D. V.; Jensen, A. S.; Zinner, N. T.
2014-09-01
The study of quantum mechanical bound states is as old as quantum theory itself. Yet, it took many years to realize that three-body Borromean systems that are bound when any two-body subsystem is unbound are abundant in nature. Here we demonstrate the existence of Borromean systems of spin-polarized (spinless) identical fermions in two spatial dimensions. The ground state with zero orbital (planar) angular momentum exists in a Borromean window between critical two- and three-body strengths. The doubly degenerate first excited states of angular momentum one appears only very close to the two-body threshold. They are the lowest in a possible sequence of so-called super-Efimov states. While the observation of the super-Efimov scaling could be very difficult, the Borromean ground state should be observable in cold atomic gases and could be the basis for producing a quantum gas of three-body states in two dimensions.
EIT ground-state cooling of long ion strings
Lechner, R; Hempel, C; Jurcevic, P; Lanyon, B P; Monz, T; Brownnutt, M; Blatt, R; Roos, C F
2016-01-01
Electromagnetically-induced-transparency (EIT) cooling is a ground-state cooling technique for trapped particles. EIT offers a broader cooling range in frequency space compared to more established methods. In this work, we experimentally investigate EIT cooling in strings of trapped atomic ions. In strings of up to 18 ions, we demonstrate simultaneous ground state cooling of all radial modes in under 1 ms. This is a particularly important capability in view of emerging quantum simulation experiments with large numbers of trapped ions. Our analysis of the EIT cooling dynamics is based on a novel technique enabling single-shot measurements of phonon numbers, by rapid adiabatic passage on a vibrational sideband of a narrow transition.
Energy Technology Data Exchange (ETDEWEB)
Martinet, G
2004-05-01
The aim of this work is to understand the fragmentation of small neutral carbon clusters formed by high velocity atomic collision on atomic gas. In this experiment, the main way of deexcitation of neutral clusters formed by electron capture with ionic species is the fragmentation. To measure the channels of fragmentation, a new detection tool based on shape analysis of current pulse delivered by semiconductor detectors has been developed. For the first time, all branching ratios of neutral carbon clusters are measured in an unambiguous way for clusters size up to 10 atoms. The measurements have been compared to a statistical model in microcanonical ensemble (Microcanonical Metropolis Monte Carlo). In this model, various structural properties of carbon clusters are required. These data have been calculated with Density Functional Theory (DFT-B3LYP) to find the geometries of the clusters and then with Coupled Clusters (CCSD(T)) formalism to obtain dissociation energies and other quantities needed to compute fragmentation calculations. The experimental branching ratios have been compared to the fragmentation model which has allowed to find an energy distribution deposited in the collision. Finally, specific cluster effect has been found namely a large population of excited states. This behaviour is completely different of the atomic carbon case for which the electron capture in the ground states predominates. (author)
Reaction studies of hot silicon, germanium and carbon atoms
Energy Technology Data Exchange (ETDEWEB)
Gaspar, P.P.
1990-11-01
The goal of this project was to increase the authors understanding of the interplay between the kinetic and electronic energy of free atoms and their chemical reactivity by answering the following questions: (1) what is the chemistry of high-energy carbon silicon and germanium atoms recoiling from nuclear transformations; (2) how do the reactions of recoiling carbon, silicon and germanium atoms take place - what are the operative reaction mechanisms; (3) how does the reactivity of free carbon, silicon and germanium atoms vary with energy and electronic state, and what are the differences in the chemistry of these three isoelectronic atoms This research program consisted of a coordinated set of experiments capable of achieving these goals by defining the structures, the kinetic and internal energy, and the charge states of the intermediates formed in the gas-phase reactions of recoiling silicon and germanium atoms with silane, germane, and unsaturated organic molecules, and of recoiling carbon atoms with aromatic molecules. The reactions of high energy silicon, germanium, and carbon atoms created by nuclear recoil were studied with substrates chosen so that their products illuminated the mechanism of the recoil reactions. Information about the energy and electronic state of the recoiling atoms at reaction was obtained from the variation in end product yields and the extent of decomposition and rearrangement of primary products (usually reactive intermediates) as a function of total pressure and the concentration of inert moderator molecules that remove kinetic energy from the recoiling atoms and can induce transitions between electronic spin states. 29 refs.
Ground states for nonuniform periodic Ising chains
Martínez-Garcilazo, J. P.; Ramírez, C.
2015-04-01
We generalize Morita's works [J. Phys. A 7, 289 (1974), 10.1088/0305-4470/7/2/014; J. Phys. A 7, 1613 (1974), 10.1088/0305-4470/7/13/015] on ground states of Ising chains, for chains with a periodic structure and different spins, to any interaction order. The main assumption is translational invariance. The length of the irreducible blocks is a multiple of the period of the chain. If there is parity invariance, it restricts the length in general only in the diatomic case. There are degenerated states and under certain circumstances there could be nonregular ground states. We illustrate the results and give the ground state diagrams in several cases.
Ground states of linearly coupled Schrodinger systems
Directory of Open Access Journals (Sweden)
Haidong Liu
2017-01-01
Full Text Available This article concerns the standing waves of a linearly coupled Schrodinger system which arises from nonlinear optics and condensed matter physics. The coefficients of the system are spatially dependent and have a mixed behavior: they are periodic in some directions and tend to positive constants in other directions. Under suitable assumptions, we prove that the system has a positive ground state. In addition, when the L-infinity-norm of the coupling coefficient tends to zero, the asymptotic behavior of the ground states is also obtained.
Hermann, Gunter; Liu, ChunMei; Manz, Jörn; Paulus, Beate; Pohl, Vincent; Tremblay, Jean Christophe
2017-09-01
Recently, it was discovered that excitation of the oriented model benzene from its aromatic electronic ground state S0 (1A1g) to the non-aromatic S0 +S2 (1B1u) superposition state generates negative and positive partial charges on alternating carbon atoms. Subsequently, they vary periodically, due to adiabatic attosecond charge migration AACM. Here, we determine the angular electronic flux that mediates this new type of AACM, by means of quantum dynamics simulations. It is found to be periodic, with period τ bar = 590as , and with a pincer motion type pattern such that a total of 1.2 valence electrons flow concertedly between alternating sources and sinks at the carbon nuclei.
Ground state of a confined Yukawa plasma
Henning, C; Block, D; Bonitz, M; Golubnichiy, V; Ludwig, P; Piel, A
2006-01-01
The ground state of an externally confined one-component Yukawa plasma is derived analytically. In particular, the radial density profile is computed. The results agree very well with computer simulations on three-dimensional spherical Coulomb crystals. We conclude in presenting an exact equation for the density distribution for a confinement potential of arbitrary geometry.
Magnetic properties of ground-state mesons
Energy Technology Data Exchange (ETDEWEB)
Simonis, V. [Vilnius University Institute of Theoretical Physics and Astronomy, Vilnius (Lithuania)
2016-04-15
Starting with the bag model a method for the study of the magnetic properties (magnetic moments, magnetic dipole transition widths) of ground-state mesons is developed. We calculate the M1 transition moments and use them subsequently to estimate the corresponding decay widths. These are compared with experimental data, where available, and with the results obtained in other approaches. Finally, we give the predictions for the static magnetic moments of all ground-state vector mesons including those containing heavy quarks. We have a good agreement with experimental data for the M1 decay rates of light as well as heavy mesons. Therefore, we expect our predictions for the static magnetic properties (i.e., usual magnetic moments) to be of sufficiently high quality, too. (orig.)
First observation of $^{13}$Li ground state
Kohley, Z; DeYoung, P A; Volya, A; Baumann, T; Bazin, D; Christian, G; Cooper, N L; Frank, N; Gade, A; Hall, C; Hinnefeld, J; Luther, B; Mosby, S; Peters, W A; Smith, J K; Snyder, J; Spyrou, A; Thoennessen, M
2013-01-01
The ground state of neutron-rich unbound $^{13}$Li was observed for the first time in a one-proton removal reaction from $^{14}$Be at a beam energy of 53.6 MeV/u. The $^{13}$Li ground state was reconstructed from $^{11}$Li and two neutrons giving a resonance energy of 120$^{+60}_{-80}$ keV. All events involving single and double neutron interactions in the Modular Neutron Array (MoNA) were analyzed, simulated, and fitted self-consistently. The three-body ($^{11}$Li+$n+n$) correlations within Jacobi coordinates showed strong dineutron characteristics. The decay energy spectrum of the intermediate $^{12}$Li system ($^{11}$Li+$n$) was described with an s-wave scattering length of greater than -4 fm, which is a smaller absolute value than reported in a previous measurement.
Magnetic properties of ground-state mesons
Simonis, Vytautas
2016-01-01
Starting with the bag model a method for the study of the magnetic properties (magnetic moments, magnetic dipole transition widths) of ground-state mesons is developed. We calculate the M1 transition moments and use them subsequently to estimate the corresponding decay widths. These are compared with experimental data, where available, and with the results obtained in other approaches. Finally, we give the predictions for the static magnetic moments of all ground-state vector mesons including those containing heavy quarks. We have a good agreement with experimental data for the M1 decay rates of light as well as heavy mesons. Therefore, we expect our predictions for the static magnetic properties (usual magnetic moments) to be of sufficiently high quality, too.
Thermal ground state and nonthermal probes
Grandou, Thierry
2015-01-01
The Euclidean formulation of SU(2) Yang-Mills thermodynamics admits periodic, (anti)selfdual solutions to the fundamental, classical equation of motion which possess one unit of topological charge: (anti)calorons. A spatial coarse graining over the central region in a pair of such localised field configurations with trivial holonomy generates an inert adjoint scalar field $\\phi$, effectively describing the pure quantum part of the thermal ground state in the induced quantum field theory. The latter's local vertices are mediated by just-not-resolved (anti)caloron centers of action $\\hbar$. This is the basic reason for a rapid convergence of the loop expansion of thermodynamical quantities, polarization tensors, etc., their effective loop momenta being severely constrained in entirely fixed and physical unitary-Coulomb gauge. Here we show for the limit of zero holonomy how (anti)calorons associate a temperature independent electric permittivity and magnetic permeability to the thermal ground state of SU(2)$_{\\t...
Strangeness in the baryon ground states
Semke, A
2012-01-01
We compute the strangeness content of the baryon ground states based on an analysis of recent lattice simulations of the BMW, PACS, LHPC and HSC groups for the pion-mass dependence of the baryon masses. Our results rely on the relativistic chiral Lagrangian and large-$N_c$ sum rule estimates of the counter terms relevant for the baryon masses at N$^3$LO. A partial summation is implied by the use of physical baryon and meson masses in the one-loop contributions to the baryon self energies. A simultaneous description of the lattice results of the BMW, LHPC, PACS and HSC groups is achieved. We predict the pion- and strangeness sigma terms and the pion-mass dependence of the octet and decuplet ground states at different strange quark masses.
Ground states for the fractional Schrodinger equation
Directory of Open Access Journals (Sweden)
Binhua Feng
2013-05-01
Full Text Available In this article, we show the existence of ground state solutions for the nonlinear Schrodinger equation with fractional Laplacian $$ (-Delta ^alpha u+ V(xu =lambda |u|^{p}uquadhbox{in $mathbb{R}^N$ for $alpha in (0,1$}. $$ We use the concentration compactness principle in fractional Sobolev spaces $H^alpha$ for $alpha in (0,1$. Our results generalize the corresponding results in the case $alpha =1$.
Immersing carbon nano-tubes in cold atomic gases
2013-01-01
We investigate the sympathetic relaxation of a free-standing, vibrating carbon nano-tube that is mounted on an atom chip and is immersed in a cloud of ultra-cold atoms. Gas atoms colliding with the nano-tube excite phonons via a Casimir-Polder potential. We use Fermi's Golden Rule to estimate the relaxation rates for relevant experimental parameters and develop a fully dynamic theory of relaxation for the multi-mode phononic field embedded in a thermal atomic reservoir. Based on currently ava...
Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors.
Khalilov, Umedjon; Bogaerts, Annemie; Neyts, Erik C
2015-12-22
Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level.
Electronic Ground State of Higher Acenes
Jiang, De-en
2007-01-01
We examine the electronic ground state of acenes with different number of fused benzene rings (up to 40) by using first principles density functional theory. Their properties are compared with those of infinite polyacene. We find that the ground state of acenes that consist of more than seven fused benzene rings is an antiferromagnetic (in other words, open-shell singlet) state, and we show that this singlet is not necessarily a diradical, because the spatially separated magnetizations for the spin-up and spin-down electrons increase with the size of the acene. For example, our results indicate that there are about four spin-up electrons localized at one zigzag edge of 20-acene. The reason that both acenes and polyacene have the antiferromagnetic ground state is due to the zigzag-shaped boundaries, which cause pi-electrons to localize and form spin orders at the edges. Both wider graphene ribbons and large rectangular-shaped polycyclic aromatic hydrocarbons have been shown to share this antiferromagnetic grou...
Kaiser, R. I.; Mebel, A. M.; Chang, A. H. H.; Lin, S. H.; Lee, Y. T.
1999-06-01
The crossed molecular beams technique was employed to investigate the reaction between ground state carbon atoms, C(3Pj), and allene, H2CCCH2(X 1A1), at two averaged collision energies of 19.6 and 38.8 kJ mol-1. Product angular distributions and time-of-flight spectra of C4H3 were recorded. Forward-convolution fitting of the data yields weakly polarized center-of-mass angular flux distributions isotropic at lower, but forward scattered with respect to the carbon beam at a higher collision energy. The maximum translational energy release and the angular distributions combined with ab initio and RRKM calculations are consistent with the formation of the n-C4H3 radical in its electronic ground state. The channel to the i-C4H3 isomer contributes less than 1.5%. Reaction dynamics inferred from the experimental data indicate that the carbon atom attacks the π-orbitals of the allenic carbon-carbon double bond barrierless via a loose, reactant-like transition state located at the centrifugal barrier. The initially formed cyclopropylidene derivative rotates in a plane almost perpendicular to the total angular momentum vector around its C-axis and undergoes ring opening to triplet butatriene. At higher collision energy, the butatriene complex decomposes within 0.6 ps via hydrogen emission to form the n-C4H3 isomer and atomic hydrogen through an exit transition state located 9.2 kJ mol-1 above the products. The explicit identification of the n-C4H3 radical under single collision represents a further example of a carbon-hydrogen exchange in reactions of ground state carbon atoms with unsaturated hydrocarbons. This channel opens a barrierless route to synthesize extremely reactive hydrocarbon radicals in combustion processes, interstellar chemistry, and hydrocarbon-rich atmospheres of Jupiter, Saturn, Titan, as well as Triton.
Thermodynamic Ground States of Complex Oxide Heterointerfaces
DEFF Research Database (Denmark)
Gunkel, F.; Hoffmann-Eifert, S.; Heinen, R. A.
2017-01-01
The formation mechanism of 2-dimensional electron gases (2DEGs) at heterointerfaces between nominally insulating oxides is addressed with a thermodynamical approach. We provide a comprehensive analysis of the thermodynamic ground states of various 2DEG systems directly probed in high temperature...... equilibrium conductivity measurements. We unambiguously identify two distinct classes of oxide heterostructures: For epitaxial perovskite/perovskite heterointerfaces (LaAlO3/SrTiO3, NdGaO3/SrTiO3, and (La,Sr)(Al,Ta)O3/SrTiO3), we find the 2DEG formation being based on charge transfer into the interface...
Superimposed particles in 1D ground states
Energy Technology Data Exchange (ETDEWEB)
Sueto, Andras, E-mail: suto@szfki.hu [Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, PO Box 49, H-1525 Budapest (Hungary)
2011-01-21
For a class of nonnegative, range-1 pair potentials in one-dimensional continuous space we prove that any classical ground state of lower density {>=}1 is a tower-lattice, i.e. a lattice formed by towers of particles the heights of which can differ only by 1, and the lattice constant is 1. The potential may be flat or may have a cusp at the origin; it can be continuous, but its derivative has a jump at 1. The result is valid on finite intervals or rings of integer length and on the whole line.
Reactions of carbon atoms in pulsed molecular beams
Energy Technology Data Exchange (ETDEWEB)
Reisler, H. [Univ. of Southern California, Los Angeles (United States)
1993-12-01
This research program consists of a broad scope of experiments designed to unravel the chemistry of atomic carbon in its two spin states, P and D, by using well-controlled initial conditions and state-resolved detection of products. Prerequisite to the proposed studies (and the reason why so little is known about carbon atom reactions), is the development of clean sources of carbon atoms. Therefore, in parallel with the studies of its chemistry and reaction dynamics, the authors continuously explore new, state-specific and efficient ways of producing atomic carbon. In the current program, C({sup 3}P) is produced via laser ablation of graphite, and three areas of study are being pursued: (i) exothermic reactions with small inorganic molecules (e.g., O{sub 2}, N{sub 2}O, NO{sub 2}) that can proceed via multiple pathways; (ii) the influence of vibrational and translational energy on endothermic reactions involving H-containing reactants that yield CH products (e.g., H{sub 2}O H{sub 2}CO); (iii) reactions of C({sup 3}P) with free radicals (e.g., HCO, CH{sub 3}O). In addition, the authors plan to develop a source of C({sup 1}D) atoms by exploiting the pyrolysis of diazotetrazole and its salts in the ablation source. Another important goal involves collaboration with theoreticians in order to obtain relevant potential energy surfaces, rationalize the experimental results and predict the roles of translational and vibrational energies.
Ground state for CH2 and symmetry for methane decomposition
Institute of Scientific and Technical Information of China (English)
Zhang Li; Luo Wen-Lang; Ruan Wen; Jiang Gang; Zhu Zheng-He
2008-01-01
Using the different level of methods B3P86, BLYP, B3PW91, HF, QCISD, CASSCF (4,4) and MP2 with the various basis functions 6-311G**, D95, cc-pVTZ and DGDZVP, the calculations of this paper confirm that the ground state is X3B1 with C2v group for CH2. Furthermore, the three kinds of theoretical methods, I.e. B3P86, CCSD(T, MP4) and G2 with the same basis set cc-pVTZ only are used to recalculate the zero-point energy revision which are modified by scaling factor 0.989 for the high level based on the virial theorem, and also with the correction for basis set superposition error. These results are also contrary to X3Σ-g for the ground state of CH2 in reference. Based on the atomic and molecular reaction statics, this paper proves that the decomposition type (1) I.e. CH4→CH2+H2, is forbidden and the decomposition type (2) I.e. CH4→CH3+H is allowed for CH4. This is similar to the decomposition of SiH4.
Interpretation of Hund's multiplicity rule for the carbon atom.
Hongo, Kenta; Maezono, Ryo; Kawazoe, Yoshiyuki; Yasuhara, Hiroshi; Towler, M D; Needs, R J
2004-10-15
Hund's multiplicity rule is investigated for the carbon atom using quantum Monte Carlo methods. Our calculations give an accurate account of electronic correlation and obey the virial theorem to high accuracy. This allows us to obtain accurate values for each of the energy terms and therefore to give a convincing explanation of the mechanism by which Hund's rule operates in carbon. We find that the energy gain in the triplet with respect to the singlet state is due to the greater electron-nucleus attraction in the higher spin state, in accordance with Hartree-Fock calculations and studies including correlation. The method used here can easily be extended to heavier atoms.
Craig, Norman C.
2010-06-01
Semi-experimental equilibrium structures are determined from ground state rotational constants derived from the analysis of rotational transitions in high-resolution spectra and from the quantum chemical calculation of spectroscopic alphas. In the full application of this method, spectra of numerous isotopic species must be investigated. Most of these isotopic species require specialized synthesis. We now propose focusing on the carbon atoms, for which microwave spectroscopy routinely yields spectra for polar molecules with 13C substitution in natural abundance. Needed spectroscopic alphas can be computed with Gaussian software. Application of the Kraitchman substitution relationships gives Cartesian coordinates for the carbon atoms and thence bond parameters for the carbon backbone. This method will be evaluated with ethylene, 1,1-difluoroethylene, 1,1-difluorocyclopropane, propene, and butadiene. The method will then be applied to cis-hexatriene and the two conformers of glycidol. R. D. Suenram, B. H. Pate, A. Lessari, J. L. Neill, S. Shipman, R. A. Holmes, M. C. Leyden, and N. C. Craig, J. Phys. Chem. A 113, 1864-1868 (2009). A. R. Conrad, N. H. Teumelsan, P. E. Wang, and M. J. Tubergen, J. Phys. Chem. A 114, 336-342 (2010).
Ground-state structures of Hafnium clusters
Energy Technology Data Exchange (ETDEWEB)
Ng, Wei Chun; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technoloty, Multimedia University, Melaca Campus, 75450 Melaka (Malaysia)
2015-04-24
Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.
Charge transfer to ground-state ions produces free electrons
You, D.; Fukuzawa, H.; Sakakibara, Y.; Takanashi, T.; Ito, Y.; Maliyar, G. G.; Motomura, K.; Nagaya, K.; Nishiyama, T.; Asa, K.; Sato, Y.; Saito, N.; Oura, M.; Schöffler, M.; Kastirke, G.; Hergenhahn, U.; Stumpf, V.; Gokhberg, K.; Kuleff, A. I.; Cederbaum, L. S.; Ueda, K.
2017-01-01
Inner-shell ionization of an isolated atom typically leads to Auger decay. In an environment, for example, a liquid or a van der Waals bonded system, this process will be modified, and becomes part of a complex cascade of relaxation steps. Understanding these steps is important, as they determine the production of slow electrons and singly charged radicals, the most abundant products in radiation chemistry. In this communication, we present experimental evidence for a so-far unobserved, but potentially very important step in such relaxation cascades: Multiply charged ionic states after Auger decay may partially be neutralized by electron transfer, simultaneously evoking the creation of a low-energy free electron (electron transfer-mediated decay). This process is effective even after Auger decay into the dicationic ground state. In our experiment, we observe the decay of Ne2+ produced after Ne 1s photoionization in Ne-Kr mixed clusters.
Charge transfer to ground-state ions produces free electrons
You, D.; Fukuzawa, H.; Sakakibara, Y.; Takanashi, T.; Ito, Y.; Maliyar, G. G.; Motomura, K.; Nagaya, K.; Nishiyama, T.; Asa, K.; Sato, Y.; Saito, N.; Oura, M.; Schöffler, M.; Kastirke, G.; Hergenhahn, U.; Stumpf, V.; Gokhberg, K.; Kuleff, A. I.; Cederbaum, L. S.; Ueda, K
2017-01-01
Inner-shell ionization of an isolated atom typically leads to Auger decay. In an environment, for example, a liquid or a van der Waals bonded system, this process will be modified, and becomes part of a complex cascade of relaxation steps. Understanding these steps is important, as they determine the production of slow electrons and singly charged radicals, the most abundant products in radiation chemistry. In this communication, we present experimental evidence for a so-far unobserved, but potentially very important step in such relaxation cascades: Multiply charged ionic states after Auger decay may partially be neutralized by electron transfer, simultaneously evoking the creation of a low-energy free electron (electron transfer-mediated decay). This process is effective even after Auger decay into the dicationic ground state. In our experiment, we observe the decay of Ne2+ produced after Ne 1s photoionization in Ne–Kr mixed clusters. PMID:28134238
Ground state structures and properties of small hydrogenated silicon clusters
Indian Academy of Sciences (India)
R Prasad
2003-01-01
We present results for ground state structures and properties of small hydrogenated silicon clusters using the Car–Parrinello molecular dynamics with simulated annealing. We discuss the nature of bonding of hydrogen in these clusters. We find that hydrogen can form a bridge like Si–H–Si bond connecting two silicon atoms. We find that in the case of a compact and closed silicon cluster hydrogen bonds to the silicon cluster from outside. To understand the structural evolutions and properties of silicon cluster due to hydrogenation, we have studied the cohesive energy and first excited electronic level gap of clusters as a function of hydrogenation. We find that first excited electronic level gap of Si and SiH fluctuates as function of size and this may provide a first principle basis for the short-range potential fluctuations in hydrogenated amorphous silicon. The stability of hydrogenated silicon clusters is also discussed.
Sympathetic cooling of molecular ion motion to the ground state
Rugango, Rene; Dixon, Thomas H; Gray, John M; Khanyile, Ncamiso; Shu, Gang; Clark, Robert J; Brown, Kenneth R
2014-01-01
We demonstrate sympathetic sideband cooling of a $^{40}$CaH$^{+}$ molecular ion co-trapped with a $^{40}$Ca$^{+}$ atomic ion in a linear Paul trap. Both axial modes of the two-ion chain are simultaneously cooled to near the ground state of motion. The center of mass mode is cooled to an average quanta of harmonic motion $\\overline{n}_{\\mathrm{COM}} = 0.13 \\pm 0.03$, corresponding to a temperature of $12.47 \\pm 0.03 ~\\mu$K. The breathing mode is cooled to $\\overline{n}_{\\mathrm{BM}} = 0.05 \\pm 0.02$, corresponding to a temperature of $15.36 \\pm 0.01~\\mu$K.
Neutral atomic carbon in dense molecular clouds
Zmuidzinas, J.; Betz, A. L.; Boreiko, R. T.; Goldhaber, D. M.
1988-01-01
The 370 micron 3P2-3P1 fine-structure line of neutral carbon was detected in seven sources: OMC 1, NGC 2024, S140, W3, DR 21, M17, and W51. Simultaneous analysis of J = 2-1 data and available observations of the J = 1-0 line make it possible to deduce optical depths and excitation temperatures for these lines. These data indicate that both C I lines are likely to be optically thin, and that the ratio of C I to CO column densities in these clouds is typically about 0.1.
Ground state of high-density matter
Copeland, ED; Kolb, Edward W.; Lee, Kimyeong
1988-01-01
It is shown that if an upper bound to the false vacuum energy of the electroweak Higgs potential is satisfied, the true ground state of high-density matter is not nuclear matter, or even strange-quark matter, but rather a non-topological soliton where the electroweak symmetry is exact and the fermions are massless. This possibility is examined in the standard SU(3) sub C tensor product SU(2) sub L tensor product U(1) sub Y model. The bound to the false vacuum energy is satisfied only for a narrow range of the Higgs boson masses in the minimal electroweak model (within about 10 eV of its minimum allowed value of 6.6 GeV) and a somewhat wider range for electroweak models with a non-minimal Higgs sector.
Ground State Properties of Neutron Magic Nuclei
Saxena, G
2016-01-01
A systematic study of the ground state properties of the entire chains of even even neutron magic nuclei represented by isotones of traditional neutron magic numbers N = 8, 20, 40, 50, 82 and 126 has been carried out using relativistic mean field (rmf) plus Bardeen Cooper Schrieffer (BCS) approach. Our present investigation includes deformation, binding energy, two proton separation energy, single particle energy, rms radii along with proton and neutron density profiles, etc. Several of these results are compared with the results calculated using non relativistic approach (Skyrme Hartree Fock method) along with available experimental data and indeed they are found with excellent agreement. In addition, the possible locations of the proton and neutron drip lines, the (Z,N) values for the new shell closures, disappearance of traditional shell closures as suggested by the detailed analyzes of results are also discussed in detail.
Thermodynamic ground states of platinum metal nitrides
Energy Technology Data Exchange (ETDEWEB)
Aberg, D; Sadigh, B; Crowhurst, J; Goncharov, A
2007-10-09
We have systematically studied the thermodynamic stabilities of various phases of the nitrides of the platinum metal elements using density functional theory. We show that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in which the metal ions occupy simple tetragonal lattice sites, have lower formation enthalpies at ambient conditions than any previously proposed structures. The region of stability can extend up to 17 GPa for PtN{sub 2}. Furthermore, we show that according to calculations using the local density approximation, these new compounds are also thermodynamically stable at ambient pressure and thus may be the ground state phases for these materials. We further discuss the fact that the local density and generalized gradient approximations predict different values of the absolute formation enthalpies as well different relative stabilities between simple tetragonal and the pyrite or marcasite structures.
Heterogeneous atoms in laser-induced synthesis of carbon black
Popovici, E.; Gavrila Florescu, L.; Soare, I.; Scarisoreanu, M.; Sandu, I.; Prodan, G.; Fleaca, C. T.; Morjan, I.; Voicu, I.
2009-03-01
Based on a high temperature hydrocarbon/heterogeneous atoms system of well-established composition, the formation of carbon nanostructures by laser-induced pyrolysis is related to the presence of heteroatoms in the reactants. In this paper, the goal is to underline the influence of some heteroatoms on the morphology and functionalizing nanostructured carbon materials by changing both gas composition and experimental parameters, with the focus to drive these materials into a regime where they can naturally interface with the surrounding matter. To investigate, in the versatile laser pyrolysis method, how to in situ modulate - through the presence of heterogeneous atoms - the characteristics of carbon nanopowders claimed by specific application is a challenge. Some preliminary results confirm experimentally their particular behavior during interaction with polymer matrices of some nanocomposites.
Ground State Properties of the 1/2 Flux Harper Hamiltonian
Kennedy, Colin; Burton, William Cody; Chung, Woo Chang; Ketterle, Wolfgang
2015-05-01
The Harper Hamiltonian describes the motion of charged particles in an applied magnetic field - the spectrum of which exhibits the famed Hofstadter's butterfly. Recent advances in driven optical lattices have made great strides in simulating nontrivial Hamiltonians, such as the Harper model, in the time-averaged sense. We report on the realization of the ground state of bosons in the Harper Hamiltonian for 1/2 flux per plaquette utilizing a tilted two-dimensional lattice with laser assisted tunneling. We detail progress in studying various ground state properties of the 1/2 flux Harper Hamiltonian including ground state degeneracies, gauge-dependent observables, effects of micromotion, adiabatic loading schemes, and emergence and decay of coherence. Additionally, we describe prospects for flux rectification using a period-tripled superlattice and generalizations to three dimensions. MIT-Harvard Center for Ultracold Atoms, Research Laboratory of Electronics, Department of Physics, Massachusetts Institute of Technology.
Tree based machine learning framework for predicting ground state energies of molecules
Himmetoglu, Burak
2016-10-01
We present an application of the boosted regression tree algorithm for predicting ground state energies of molecules made up of C, H, N, O, P, and S (CHNOPS). The PubChem chemical compound database has been incorporated to construct a dataset of 16 242 molecules, whose electronic ground state energies have been computed using density functional theory. This dataset is used to train the boosted regression tree algorithm, which allows a computationally efficient and accurate prediction of molecular ground state energies. Predictions from boosted regression trees are compared with neural network regression, a widely used method in the literature, and shown to be more accurate with significantly reduced computational cost. The performance of the regression model trained using the CHNOPS set is also tested on a set of distinct molecules that contain additional Cl and Si atoms. It is shown that the learning algorithms lead to a rich and diverse possibility of applications in molecular discovery and materials informatics.
Tree based machine learning framework for predicting ground state energies of molecules
Himmetoglu, Burak
2016-01-01
We present an application of the boosted regression tree algorithm for predicting ground state energies of molecules made up of C, H, N, O, P, and S (CHNOPS). The PubChem chemical compound database has been incorporated to construct a dataset of 16,242 molecules, whose electronic ground state energies have been computed using density functional theory. This dataset is used to train the boosted regression tree algorithm, which allows a computationally efficient and accurate prediction of molecular ground state energies. Predictions from boosted regression trees are compared with neural network regression, a widely used method in the literature, and shown to be more accurate with significantly reduced computational cost. The performance of the regression model trained using the CHNOPS set is also tested on a set of distinct molecules that contain additional Cl and Si atoms. It is shown that the learning algorithms lead to a rich and diverse possibility of applications in molecular discovery and materials inform...
Ground state configurations in antiferromagnetic ultrathin films with dipolar anisotropy
Energy Technology Data Exchange (ETDEWEB)
Leon, H., E-mail: hleon@imre.oc.uh.cu [Instituto de Ciencia y Tecnologia de Materiales, Universidad de La Habana, Zapata e/ Mazon y G. Vedado, 10400 La Habana (Cuba)
2013-02-15
The formalism developed in a previous work to calculate the dipolar energy in quasi-two-dimensional crystals with ferromagnetic order is now extended to collinear antiferromagnetic order. Numerical calculations of the dipolar energy are carried out for systems with tetragonally distorted fcc [001] structures, the case of NiO and MnO ultrathin film grown in non-magnetic substrates, where the magnetic phase is a consequence of superexchange and dipolar interactions. The employed approximation allows to demonstrate that dipolar coupling between atomic layers is responsible for the orientation of the magnetization when it differs from the one in a single layer. The ground state energy of a given NiO or MnO film is found to depend not only on the strain, but also on how much the interlayer separation and the 2D lattice constant are changed with respect to the ideal values corresponding to the non-distorted cubic structure. Nevertheless, it is shown that the orientation of the magnetization in the magnetic phase of any of these films is determined by the strain exclusively. A striped phase with the magnetization along the [112{sup Macron }] direction appears as the ground state configuration of NiO and MnO ultrathin films. In films with equally oriented stripes along the layers this magnetic phase is twofold degenerate, while in films with multidomain layers it is eightfold degenerate. These results are not in contradiction with experimentally observed out-of-plane or in-plane magnetization of striped phases in NiO and MnO ultrathin films. - Highlights: Black-Right-Pointing-Pointer Dipolar energy in collinear antiferromagnetic ultrathin films is calculated. Black-Right-Pointing-Pointer Numerical results are presented for distorted fcc [001] structures. Black-Right-Pointing-Pointer The lowest energy of a system depends on how the tetragonal distortion is achieved. Black-Right-Pointing-Pointer A striped phase with magnetization in the [112{sup Macron }] direction is the
Ground-State Transition in a Two-Dimensional Frenkel-Kontorova Model
Institute of Scientific and Technical Information of China (English)
YUAN Xiao-Ping; ZHENG Zhi-Gang
2011-01-01
The ground state of a generalized Frenkel-Kontorova model with a transversaJ degree of freedom is studied. When the coupling strength, K, and the frequency of & single-Atom vibration in the transversaJ direction, ωou are increased, the ground state of the model undergoes a transition from a two-dimensional configuration to a one-dimensional one. This transition can manifest in different ways. Furthermore, we find that the prerequisite of a two-dimensionai ground state is θ≠1//q.%The ground state of a generalized Frenkel-Kontorova model with a transversal degree of freedom is studied.When the coupling strength,K,and the frequency of a single-atom vibration in the transversal direction,ωoy,are increased,the ground state of the model undergoes a transition from a two-dimensional configuration to a one-dimensional one.This transition can manifest in different ways.Furthermore,we find that the prerequisite of a two-dimensional ground state is θ ≠ 1/q.In recent years,the Frenkel-Kontorova (FK) model has been applied to a variety of physical systems,such as adsorbed monolayers,[1,2] Josephsonjunction arrays,[3-5] tribology[6-8] and charge-density waves.[9,10] Experimental and large-scale simulation data at the nanoscale have become available,and more complicated FK-type models have been investigated using simulations of molecular dynamics.[11
Negative Differential Resistance in Atomic Carbon Chain-Graphene Junctions
Institute of Scientific and Technical Information of China (English)
安丽萍; 刘春梅; 刘念华
2012-01-01
We investigate the electronic transport properties of atomic carbon chain-graphene junctions by using the density-functionla theory combining with the non-equilibrium Green＇s functions. The results show that the transport properties are sensitively dependent on the contact geometry of carbon chain. From the calculated I-V curve we find negative differential resistance （NDR） in the two types of junctions. The NDR can be considered as a result of molecular orbitals moving related to the bias window.
New ground state for quantum gravity
Magueijo, Joao
2012-01-01
In this paper we conjecture the existence of a new "ground" state in quantum gravity, supplying a wave function for the inflationary Universe. We present its explicit perturbative expression in the connection representation, exhibiting the associated inner product. The state is chiral, dependent on the Immirzi parameter, and is the vacuum of a second quantized theory of graviton particles. We identify the physical and unphysical Hilbert sub-spaces. We then contrast this state with the perturbed Kodama state and explain why the latter can never describe gravitons in a de Sitter background. Instead, it describes self-dual excitations, which are composites of the positive frequencies of the right-handed graviton and the negative frequencies of the left-handed graviton. These excitations are shown to be unphysical under the inner product we have identified. Our rejection of the Kodama state has a moral tale to it: the semi-classical limit of quantum gravity can be the wrong path for making contact with reality (w...
Heat conduction in double-walled carbon nanotubes with intertube additional carbon atoms.
Cui, Liu; Feng, Yanhui; Tan, Peng; Zhang, Xinxin
2015-07-07
Heat conduction of double-walled carbon nanotubes (DWCNTs) with intertube additional carbon atoms was investigated for the first time using a molecular dynamics method. By analyzing the phonon vibrational density of states (VDOS), we revealed that the intertube additional atoms weak the heat conduction along the tube axis. Moreover, the phonon participation ratio (PR) demonstrates that the heat transfer in DWCNTs is dominated by low frequency modes. The added atoms cause the mode weight factor (MWF) of the outer tube to decrease and that of the inner tube to increase, which implies a lower thermal conductivity. The effects of temperature, tube length, and the number and distribution of added atoms were studied. Furthermore, an orthogonal array testing strategy was designed to identify the most important structural factor. It is indicated that the tendencies of thermal conductivity of DWCNTs with added atoms change with temperature and length are similar to bare ones. In addition, thermal conductivity decreases with the increasing number of added atoms, more evidently for atom addition concentrated at some cross-sections rather than uniform addition along the tube length. Simultaneously, the number of added atoms at each cross-section has a considerably more remarkable impact, compared to the tube length and the density of chosen cross-sections to add atoms.
Atomic Structure and Energy Distribution of Collapsed Carbon Nanotubes of Different Chiralities
Directory of Open Access Journals (Sweden)
Julia A. Baimova
2015-01-01
Full Text Available For carbon nanotubes of sufficiently large diameter at sufficiently low temperature, due to the action of the van der Waals forces, the ground state is a bilayer graphene with closed edges, the so-called collapsed configuration. Molecular dynamics simulation of collapsed carbon nanotubes is performed. The effect of length, diameter, and chirality of the nanotubes on their properties is investigated. It is shown that collapsed nanotubes after relaxation have rippled structure which is strongly dependent on the nanotube chirality. The structural properties are studied by calculating the radial distribution function and energy distribution along various regions in the collapsed carbon nanotubes.
Precision study of ground state capture in the 14N(p,gamma)15O reaction
Marta, M; Gyurky, Gy; Bemmerer, D; Broggini, C; Caciolli, A; Corvisiero, P; Costantini, H; Elekes, Z; Fülöp, Z; Gervino, G; Guglielmetti, A; Gustavino, C; Imbriani, G; Junker, M; Kunz, R; Lemut, A; Limata, B; Mazzocchi, C; Menegazzo, R; Prati, P; Roca, V; Rolfs, C; Romano, M; Alvarez, C Rossi; Somorjai, E; Straniero, O; Strieder, F; Terrasi, F; Trautvetter, H P; Vomiero, A
2008-01-01
The rate of the hydrogen-burning carbon-nitrogen-oxygen (CNO) cycle is controlled by the slowest process, 14N(p,gamma)15O, which proceeds by capture to the ground and several excited states in 15O. Previous extrapolations for the ground state contribution disagreed by a factor 2, corresponding to 15% uncertainty in the total astrophysical S-factor. At the Laboratory for Underground Nuclear Astrophysics (LUNA) 400 kV accelerator placed deep underground in the Gran Sasso facility in Italy, a new experiment on ground state capture has been carried out at 317.8, 334.4, and 353.3 keV center-of-mass energy. Systematic corrections have been reduced considerably with respect to previous studies by using a Clover detector and by adopting a relative analysis. The previous discrepancy has been resolved, and ground state capture no longer dominates the uncertainty of the total S-factor.
Ordering of carbon atoms in boron carbide structure
Energy Technology Data Exchange (ETDEWEB)
Ponomarev, V. I., E-mail: i2212@yandex.ru; Kovalev, I. D.; Konovalikhin, S. V.; Vershinnikov, V. I. [Russian Academy of Sciences, Institute of Structural Macrokinetics and Materials Science (Russian Federation)
2013-05-15
Boron carbide crystals have been obtained in the entire compositional range according to the phase diagram by self-propagating high-temperature synthesis (SHS). Based on the results of X-ray diffraction investigations, the samples were characterized by the unit-cell metric and reflection half-width in the entire range of carbon concentrations. A significant spread in the boron carbide unit-cell parameters for the same carbon content is found in the data in the literature; this spread contradicts the structural concepts for covalent compounds. The SHS samples have not revealed any significant spread in the unit-cell parameters. Structural analysis suggests that the spread of parameters in the literary data is related to the unique process of ordering of carbon atoms in the boron carbide structure.
Ground-state diagrams for lattice-gas models of catalytic CO oxidation
Directory of Open Access Journals (Sweden)
I.S.Bzovska
2007-01-01
Full Text Available Based on simple lattice models of catalytic carbon dioxide synthesis from oxygen and carbon monoxide, phase diagrams are investigated at temperature T=0 by incorporating the nearest-neighbor interactions on a catalyst surface. The main types of ground-state phase diagrams of two lattice models are classified describing the cases of clean surface and surface containing impurities. Nonuniform phases are obtained and the conditions of their existence dependent on the interaction parameters are established.
Luo, Ding
2014-01-01
Polycyclic hydrocarbons (PHs) with a singlet biradical ground state have recently attracted extensive interest in physical organic chemistry and materials science. Replacing the carbon radical center in the open-shell PHs with a more electronegative nitrogen atom is expected to result in the more stable aminyl radical. In this work, two kinetically blocked stable/persistent derivatives (1 and 2) of indolo[2,3-b]carbazole, an isoelectronic structure of the known indeno[2,1-b]fluorene, were synthesized and showed different ground states. Based on variable-temperature NMR/ESR measurements and density functional theory calculations, it was found that the indolo[2,3-b]carbazole derivative 1 is a persistent singlet biradical in the ground state with a moderate biradical character (y0 = 0.269) and a small singlet-triplet energy gap (ΔES-T ≅ -1.78 kcal mol-1), while the more extended dibenzo-indolo[2,3-b]carbazole 2 exhibits a quinoidal closed-shell ground state. The difference can be explained by considering the number of aromatic sextet rings gained from the closed-shell to the open-shell biradical resonance form, that is to say, two for compound 1 and one for compound 2, which determines their different biradical characters. The optical and electronic properties of 2 and the corresponding aromatic precursors were investigated by one-photon absorption, transient absorption and two-photon absorption (TPA) spectroscopies and electrochemistry. Amphoteric redox behaviour, a short excited lifetime and a moderate TPA cross section were observed for 2, which can be correlated to its antiaromaticity and small biradical character. Compound 2 showed high reactivity to protic solvents due to its extremely low-lying LUMO energy level. Unusual oxidative dimerization was also observed for the unblocked dihydro-indolo[2,3-b]carbazole precursors 6 and 11. Our studies shed light on the rational design of persistent aminyl biradicals with tunable properties in the future. This journal
Voronoi analysis of the short-range atomic structure in iron and iron-carbon melts
Sobolev, Andrey; Mirzoev, Alexander
2015-08-01
In this work, we simulated the atomic structure of liquid iron and iron-carbon alloys by means of ab initio molecular dynamics. Voronoi analysis was used to highlight changes in the close environments of Fe atoms as carbon concentration in the melt increases. We have found, that even high concentrations of carbon do not affect short-range atomic order of iron atoms — it remains effectively the same as in pure iron melts.
中性碳原子基态关联效应的多体理论计算%Many-body calculation on the ground state correlation effects of neutral Carbon
Institute of Scientific and Technical Information of China (English)
唐利强; 易有根; 袁建民; 高永毅; 周并举
2001-01-01
应用原子多体理论对开壳层原子中电子关联效应的有效哈密顿量及波算符的Goldston图进行了分析，在此基础上得到了计算有效哈密顿量的简单方法；以HFS模型为零级近似对中性碳原子基态的关联效应进行了计算并通过与实验结果及其他文献基于HF模型进行的计算相比较，得到了令人满意的结论。%Applying atomic many-body theory to analyse the Goldston diagrams of effective Hamiltonian and wave operator about electron-electron correlation for open shell atoms, we use a simple method to evaluate the effective Hamiltonian and calculate the correlation effectes of Corbon with HFS model as a zeroth order approximation. Making contrasts with the experiment and the calculation based on HF model we get pleased results.
Magnetic Ground State Properties of Transition Metals
DEFF Research Database (Denmark)
Andersen, O. K.; Madsen, J.; Poulsen, U. K.;
1977-01-01
approximations, be reduced to the Stoner model. Results for the volume dependence of the ferromagnetic moment and the electronic pressure of bcc, fcc and hcp Fe are presented, together with theoretical values for the equilibrium atomic volume, the bulk modulus, the ferromagnetic moment, the spin susceptibility...
Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance
Li, Zhaokai; Chen, Hongwei; Lu, Dawei; Whitfield, James D; Peng, Xinhua; Aspuru-Guzik, Alán; Du, Jiangfeng
2011-01-01
Quantum ground-state problems are computationally hard problems; for general many-body Hamiltonians, there is no classical or quantum algorithm known to be able to solve them efficiently. Nevertheless, if a trial wavefunction approximating the ground state is available, as often happens for many problems in physics and chemistry, a quantum computer could employ this trial wavefunction to project the ground state by means of the phase estimation algorithm (PEA). We performed an experimental realization of this idea by implementing a variational-wavefunction approach to solve the ground-state problem of the Heisenberg spin model with an NMR quantum simulator. Our iterative phase estimation procedure yields a high accuracy for the eigenenergies (to the 10^-5 decimal digit). The ground-state fidelity was distilled to be more than 80%, and the singlet-to-triplet switching near the critical field is reliably captured. This result shows that quantum simulators can better leverage classical trial wavefunctions than c...
Construction of the ground state in nonrelativistic QED by continuous flows
Bach, Volker; Könenberg, Martin
For a nonrelativistic hydrogen atom minimally coupled to the quantized radiation field we construct the ground state projection P by a continuous approximation scheme as an alternative to the iteration scheme recently used by Fröhlich, Pizzo, and the first author [V. Bach, J. Fröhlich, A. Pizzo, Infrared-finite algorithms in QED: The groundstate of an atom interacting with the quantized radiation field, Comm. Math. Phys. (2006), doi: 10.1007/s00220-005-1478-3]. That is, we construct P=limP as the limit of a continuously differentiable family ()t⩾0 of ground state projections of infrared regularized Hamiltonians H. Using the ODE solved by this family of projections, we show that the norm ‖P‖ of their derivative is integrable in t which in turn yields the convergence of P by the fundamental theorem of calculus.
Towards the measurement of the ground-state hyperfine splitting of antihydrogen
Energy Technology Data Exchange (ETDEWEB)
Juhasz, Bertalan, E-mail: bertalan.juhasz@oeaw.ac.at [Austrian Academy of Sciences, Stefan Meyer Institute for Subatomic Physics (Austria)
2012-12-15
The ASACUSA collaboration at the Antiproton Decelerator of CERN is planning to measure the ground-state hyperfine splitting of antihydrogen using an atomic beam line, which will consist of a superconducting cusp trap as a source of partially polarized antihydrogen atoms, a radiofrequency spin-flip cavity, a superconducting sextupole magnet as spin analyser, and an antihydrogen detector. This will be a measurement of the antiproton magnetic moment, and also a test of the CPT invariance. Monte Carlo simulations predict that the antihydrogen ground-state hyperfine splitting can be determined with a relative precision of better than {approx} 10{sup - 6}. The first preliminary measurements of the hyperfine transitions will start in 2011.
Properties of atomic intercalated carbon K4 crystals
Itoh, Masahiro; Takami, Seiichi; Kawazoe, Yoshiyuki; Adschiri, Tadafumi
2009-01-01
The stability of atomic intercalated carbon $K_{4}$ crystals, XC$_{2}$ (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by geometry optimization and frozen phonon analysis based on first principles calculations. Although C $K_{4}$ is unstable, NaC$_{2}$ and MgC$_{2}$ are found to be stable. It is shown that NaC$_{2}$ and MgC$_{2}$ are metallic and semi conducting, respectively.
Institute of Scientific and Technical Information of China (English)
E.Javadimanesh; H.Hassanabadi; A.A.Rajabi; H.Rahimov; S.Zarrinkamar
2012-01-01
We study the half-lives of some nuclei via the alpha-decay process from ground state to ground state. To go through the problem, we have considered a potential model with Yukawa proximity potential and have thereby calculated the half-lives. The comparison with the existing data is motivating.
Atomic-focuser imaging in electron nanodiffraction from carbon nanoshells
Cowley
2000-03-01
When nanodiffraction patterns are obtained by transmission through the top and bottom walls of near-spherical, hollow carbon nano-shells, using the focused probe of a STEM instrument, a graphitic crystal in one wall may act as an atomic focuser to produce high-resolution images of small regions of the other wall within the central beam and the diffraction disks of the nanodiffraction pattern. A theoretical analysis of the imaging process is given. Images showing one- and two-dimensional periodicities, with fringe spacings as small as 0.124 nm, and also images showing non-periodic features have been obtained from carbon nanoshells having diameters of the order of 100 nm.
Current-induced dynamics in carbon atomic contacts
DEFF Research Database (Denmark)
Lu, Jing Tao; Gunst, Tue; Brandbyge, Mads
2011-01-01
voltage, which can be used to explore current-induced vibrational instabilities due the NC/BP forces. Furthermore, using tight-binding and the Brenner potential we illustrate how Langevin-type molecular-dynamics calculations including the Joule heating effect for the carbon-chain systems can be performed...... of molecular-scale contacts. Systems based on molecules bridging electrically gated graphene electrodes may offer an interesting test-bed for these effects. Results: We employ a semi-classical Langevin approach in combination with DFT calculations to study the current-induced vibrational dynamics of an atomic...... carbon chain connecting electrically gated graphene electrodes. This illustrates how the device stability can be predicted solely from the modes obtained from the Langevin equation, including the current-induced forces. We point out that the gate offers control of the current, independent of the bias...
Creation of ultracold $^{87}$RbCs molecules in the rovibrational ground state
Molony, Peter K; Ji, Zhonghua; Lu, Bo; Köppinger, Michael P; Sueur, C Ruth Le; Blackley, Caroline L; Hutson, Jeremy M; Cornish, Simon L
2014-01-01
We report the creation of a sample of over 1000 ultracold $^{87}$RbCs molecules in the lowest rovibrational ground state, from an atomic mixture of $^{87}$Rb and Cs, by magnetoassociation on an interspecies Feshbach resonance followed by stimulated Raman adiabatic passage (STIRAP). We measure the binding energy of the RbCs molecule to be $h c \\times 3811.576(1)$ cm$^{-1}$ and the $|\
Ground state correlations and mean field in 16O
Heisenberg, Jochen H.; Mihaila, Bogdan
1999-03-01
We use the coupled cluster expansion [exp(S) method] to generate the complete ground state correlations due to the NN interaction. Part of this procedure is the calculation of the two-body G matrix inside the nucleus in which it is being used. This formalism is being applied to 16O in a configuration space of 50ħω. The resulting ground state wave function is used to calculate the binding energy and one- and two-body densities for the ground state of 16O.
Ground state correlations and mean-field in $^{16}$O
Heisenberg, J H; Heisenberg, Jochen H.; Mihaila, Bogdan.
1999-01-01
We use the coupled cluster expansion ($\\exp(S)$ method) to generate the complete ground state correlations due to the $NN$ interaction. Part of this procedure is the calculation of the two-body ${\\mathbf G}$ matrix inside the nucleus in which it is being used. This formalism is being applied to $^{16}$O in a configuration space of 35 $\\hbar\\omega$. The resulting ground state wave function is used to calculate the binding energy and one- and two-body densities for the ground state of~$^{16}$O.
Energy Technology Data Exchange (ETDEWEB)
Li, Yingfeng [State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources, North China Electric Power University, Beijing, 102206 (China); Li, Meicheng, E-mail: mcli@ncepu.edu.cn [State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources, North China Electric Power University, Beijing, 102206 (China); Su Zhou Institute, North China Electric Power University, Suzhou, 215123 (China); Gu, TianSheng [State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources, North China Electric Power University, Beijing, 102206 (China); Bai, Fan [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin, 150001 (China); Yu, Yue; Trevor, Mwenya [State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources, North China Electric Power University, Beijing, 102206 (China); Yu, Yangxin [Department of Chemical Engineering, Tsinghua University, Beijing, 100084 (China)
2013-11-01
By density functional theory (DFT) calculations, the early stages of the growth of graphene on copper (1 1 1) surface are investigated. At the very first time of graphene growth, the carbon atom sinks into subsurface. As more carbon atoms are adsorbed nearby the site, the sunken carbon atom will spontaneously form a dimer with one of the newly adsorbed carbon atoms, and the formed dimer will up-float on the top of the surface. We emphasize the role of the co-operative relaxation of the co-adsorbed carbon atoms in facilitating the sinking and up-floating of carbon atoms. In detail: when two carbon atoms are co-adsorbed, their co-operative relaxation will result in different carbon–copper interactions for the co-adsorbed carbon atoms. This difference facilitates the sinking of a single carbon atom into the subsurface. As a third carbon atom is co-adsorbed nearby, it draws the sunken carbon atom on top of the surface, forming a dimer. Co-operative relaxations of the surface involving all adsorbed carbon atoms and their copper neighbors facilitate these sinking and up-floating processes. This investigation is helpful for the deeper understanding of graphene synthesis and the choosing of optimal carbon sources or process.
Pace, Vittorio; Holzer, Wolfgang; Meng, Guangrong; Shi, Shicheng; Lalancette, Roger; Szostak, Roman; Szostak, Michal
2016-10-04
Herein, we show that acyclic amides that have recently enabled a series of elusive transition-metal-catalyzed N-C activation/cross-coupling reactions are highly twisted around the N-C(O) axis by a new destabilization mechanism of the amide bond. A unique effect of the N-glutarimide substituent, leading to uniformly high twist (ca. 90°) irrespective of the steric effect at the carbon side of the amide bond has been found. This represents the first example of a twisted amide that does not bear significant steric hindrance at the α-carbon atom. The (15) N NMR data show linear correlations between electron density at nitrogen and amide bond twist. This study strongly supports the concept of amide bond ground-state twist as a blueprint for activation of amides toward N-C bond cleavage. The new mechanism offers considerable opportunities for organic synthesis and biological processes involving non-planar amide bonds.
Current-induced dynamics in carbon atomic contacts
Directory of Open Access Journals (Sweden)
Jing-Tao Lü
2011-12-01
Full Text Available Background: The effect of electric current on the motion of atoms still poses many questions, and several mechanisms are at play. Recently there has been focus on the importance of the current-induced nonconservative forces (NC and Berry-phase derived forces (BP with respect to the stability of molecular-scale contacts. Systems based on molecules bridging electrically gated graphene electrodes may offer an interesting test-bed for these effects.Results: We employ a semi-classical Langevin approach in combination with DFT calculations to study the current-induced vibrational dynamics of an atomic carbon chain connecting electrically gated graphene electrodes. This illustrates how the device stability can be predicted solely from the modes obtained from the Langevin equation, including the current-induced forces. We point out that the gate offers control of the current, independent of the bias voltage, which can be used to explore current-induced vibrational instabilities due the NC/BP forces. Furthermore, using tight-binding and the Brenner potential we illustrate how Langevin-type molecular-dynamics calculations including the Joule heating effect for the carbon-chain systems can be performed. Molecular dynamics including current-induced forces enables an energy redistribution mechanism among the modes, mediated by anharmonic interactions, which is found to be vital in the description of the electrical heating.Conclusion: We have developed a semiclassical Langevin equation approach that can be used to explore current-induced dynamics and instabilities. We find instabilities at experimentally relevant bias and gate voltages for the carbon-chain system.
Atomic layer confined vacancies for atomic-level insights into carbon dioxide electroreduction
Gao, Shan; Sun, Zhongti; Liu, Wei; Jiao, Xingchen; Zu, Xiaolong; Hu, Qitao; Sun, Yongfu; Yao, Tao; Zhang, Wenhua; Wei, Shiqiang; Xie, Yi
2017-01-01
The role of oxygen vacancies in carbon dioxide electroreduction remains somewhat unclear. Here we construct a model of oxygen vacancies confined in atomic layer, taking the synthetic oxygen-deficient cobalt oxide single-unit-cell layers as an example. Density functional theory calculations demonstrate the main defect is the oxygen(II) vacancy, while X-ray absorption fine structure spectroscopy reveals their distinct oxygen vacancy concentrations. Proton transfer is theoretically/experimentally demonstrated to be a rate-limiting step, while energy calculations unveil that the presence of oxygen(II) vacancies lower the rate-limiting activation barrier from 0.51 to 0.40 eV via stabilizing the formate anion radical intermediate, confirmed by the lowered onset potential from 0.81 to 0.78 V and decreased Tafel slope from 48 to 37 mV dec−1. Hence, vacancy-rich cobalt oxide single-unit-cell layers exhibit current densities of 2.7 mA cm−2 with ca. 85% formate selectivity during 40-h tests. This work establishes a clear atomic-level correlation between oxygen vacancies and carbon dioxide electroreduction. PMID:28220847
Atomic layer confined vacancies for atomic-level insights into carbon dioxide electroreduction
Gao, Shan; Sun, Zhongti; Liu, Wei; Jiao, Xingchen; Zu, Xiaolong; Hu, Qitao; Sun, Yongfu; Yao, Tao; Zhang, Wenhua; Wei, Shiqiang; Xie, Yi
2017-02-01
The role of oxygen vacancies in carbon dioxide electroreduction remains somewhat unclear. Here we construct a model of oxygen vacancies confined in atomic layer, taking the synthetic oxygen-deficient cobalt oxide single-unit-cell layers as an example. Density functional theory calculations demonstrate the main defect is the oxygen(II) vacancy, while X-ray absorption fine structure spectroscopy reveals their distinct oxygen vacancy concentrations. Proton transfer is theoretically/experimentally demonstrated to be a rate-limiting step, while energy calculations unveil that the presence of oxygen(II) vacancies lower the rate-limiting activation barrier from 0.51 to 0.40 eV via stabilizing the formate anion radical intermediate, confirmed by the lowered onset potential from 0.81 to 0.78 V and decreased Tafel slope from 48 to 37 mV dec-1. Hence, vacancy-rich cobalt oxide single-unit-cell layers exhibit current densities of 2.7 mA cm-2 with ca. 85% formate selectivity during 40-h tests. This work establishes a clear atomic-level correlation between oxygen vacancies and carbon dioxide electroreduction.
Friesecke, Gero
2008-01-01
This paper is concerned with the Schr\\"odinger equation for atoms and ions with N=1 to 10 electrons. In the asymptotic limit of large nuclear charge $Z$, we determine explicitly the low-lying energy levels and eigenstates. The asymptotic energies and wavefunctions are in good quantitative agreement with experimental data for positive ions, and in excellent qualitative agreement even for neutral atoms ($Z=N$). In particular, the predicted ground state spin and angular momentum quantum numbers ($^1S$ for He, Be, Ne, $^2S$ for H and Li, $^4S$ for N, $^2P$ for B and F, and $^3P$ for C and O) agree with experiment in every case. The asymptotic Schr\\"odinger ground states agree, up to small corrections, with the semi-empirical hydrogen orbital configurations developed by Bohr, Hund and Slater to explain the periodic table. In rare cases where our results deviate from this picture, such as the ordering of the lowest ${}^1D^o$ and ${}^5S^o$ states of Carbon, experiment confirms our, not Hund's, predictions.
Theoretical Studies on Thermal Decomposition of Benzoyl Peroxide in Ground State
Institute of Scientific and Technical Information of China (English)
SUN Cheng-ke; YANG Si-ya; LIN Xue-fei; MA Si-yu; LI Zong-he
2003-01-01
Systematic studies of the thermal decomposition mechanism of benzoyl peroxide(BPO) in ground state, leading to various intermediates, products and the potential energy surface(PES) of possible dissociation reactions were made computationally. The structures of the transition states and the activation energies for all the paths causing the formation of the reaction products mentioned above were calculated by the AM1 semi-empirical method. This method is shown to to be one predict correctly the preferred pathway for the title reaction. It has been found that in ground state, the thermal decomposition of benzoyl peroxide has two kinds of paths. The first pathway PhC(O)O-OC(O)Ph→PhC(O)O*→Ph*+CO2 produces finally phenyl radicals and carbon dioxide. And the second pathway PhC(O)OO-C(O)Ph→PhC(O)OO*+PhC(O)*→PhC(O)*+O2→Ph*+CO+O2, via which the reaction takes place only in two steps, produces oxygen and PhC(O)* radicals, and the further thermal dissociation of PhC(O)* is quite difficult because of the high activation energy in ground state. The calculated activation energies and reaction enthalpies are in good agreement with the experimental values. The research results also show that also the thermal dissociation process of the two bonds or the three bonds for the benzoyl peroxide doesn′t take place in ground state.
The Unique Hoyle State of the Carbon Atom
Directory of Open Access Journals (Sweden)
Thorvaldsen, Steinar
2015-05-01
Full Text Available The famous astronomer Fred Hoyle (1915-2001 started his research career as an atheist. Hoyle’s most important contribution to astrophysics is the theory of nucleosynthesis, i.e. the idea that chemical elements such as carbon can form in stars on the basis of hydrogen and helium. Essentially here was his prediction that the carbon core has a state with a specific energy which is precisely adapted to the basic fusion process. This result was one of the most important breakthroughs in modern astrophysics, and the so called Hoyle state has become a cornerstone for state-ofthe- art nuclear theory. The calculations he made, eventually revealed a fine-tuning of the universe. Hoyle’s work in this area supported the anthropic principle that the universe was fine-tuned so that intelligent life would be possible. It is said that what really made him conclude that creation demanded intelligence, were his calculations of the special properties of the carbon atom. This shook his atheism fundamentally [1, p. 57]. In this paper we describe this discovery.
Ground state energy of the modified Nambu-Goto string
Hadasz, L
1998-01-01
We calculate, using zeta function regularization method, semiclassical energy of the Nambu-Goto string supplemented with the boundary, Gauss-Bonnet term in the action and discuss the tachyonic ground state problem.
ON GROUND STATE SOLUTIONS FOR SUPERLINEAR DIRAC EQUATION
Institute of Scientific and Technical Information of China (English)
张建; 唐先华; 张文
2014-01-01
This article is concerned with the nonlinear Dirac equations Under suitable assumptions on the nonlinearity, we establish the existence of ground state solutions by the generalized Nehari manifold method developed recently by Szulkin and Weth.
Classical ground states of symmetric Heisenberg spin systems
Schmidt, H J
2003-01-01
We investigate the ground states of classical Heisenberg spin systems which have point group symmetry. Examples are the regular polygons (spin rings) and the seven quasi-regular polyhedra including the five Platonic solids. For these examples, ground states with special properties, e.g. coplanarity or symmetry, can be completely enumerated using group-theoretical methods. For systems having coplanar (anti-) ground states with vanishing total spin we also calculate the smallest and largest energies of all states having a given total spin S. We find that these extremal energies depend quadratically on S and prove that, under certain assumptions, this happens only for systems with coplanar S = 0 ground states. For general systems the corresponding parabolas represent lower and upper bounds for the energy values. This provides strong support and clarifies the conditions for the so-called rotational band structure hypothesis which has been numerically established for many quantum spin systems.
Theory of ground state factorization in quantum cooperative systems.
Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio
2008-05-16
We introduce a general analytic approach to the study of factorization points and factorized ground states in quantum cooperative systems. The method allows us to determine rigorously the existence, location, and exact form of separable ground states in a large variety of, generally nonexactly solvable, spin models belonging to different universality classes. The theory applies to translationally invariant systems, irrespective of spatial dimensionality, and for spin-spin interactions of arbitrary range.
Quasiparticle Random Phase Approximation with an optimal Ground State
Simkovic, F; Raduta, A A
2001-01-01
A new Quasiparticle Random Phase Approximation approach is presented. The corresponding ground state is variationally determined and exhibits a minimum energy. New solutions for the ground state, some with spontaneously broken symmetry, of a solvable Hamiltonian are found. A non-iterative procedure to solve the non-linear QRPA equations is used and thus all possible solutions are found. These are compared with the exact results as well as with the solutions provided by other approaches.
Status Report: A Detector for Measuring the Ground State Hyperfine Splitting of Antihydrogen
Kolbinger, Bernadette
2016-01-01
The ASACUSA (Atomic Spectroscopy And Collisions Using Slow Antiprotons) collaboration at the Antiproton Decelerator at CERN aims to measure the ground state hyperfine structure of antihydrogen. A Rabi-like spectrometer line has been built for this purpose. A detector for counting antihydrogen is located at the end of the beam line. This contribution will focus on the tracking detector, whose challenging task it is to discriminate between background events and antiproton annihilations originating from antihydrogen atoms which are produced only in small amounts.
Antiferromagnetic ground state with pair-checkerboard order in FeSe
Cao, Hai-Yuan; Chen, Shiyou; Xiang, Hongjun; Gong, Xin-Gao
2015-01-01
A monolayer FeSe thin film grown on SrTiO3(001) (STO) shows the sign of Tc>77 K , which is higher than the Tc record of 56 K for bulk FeAs-based superconductors. However, little is known about the magnetic ground state of FeSe, which should be closely related to its unusual superconductivity. Previous studies presume the collinear stripe antiferromagnetic (AFM) state as the ground state of FeSe, the same as that in FeAs superconductors. Here we find a magnetic order named the "pair-checkerboard AFM" as the magnetic ground state of tetragonal FeSe. The pair-checkerboard order results from the interplay between the nearest-, next-nearest, and unnegligible next-next-nearest neighbor magnetic exchange couplings of Fe atoms. The monolayer FeSe in pair-checkerboard order shows an unexpected insulating behavior with a Dirac-cone-like band structure related to the specific orbital order of the dx z and dy z characters of Fe atoms, which could explain the recently observed insulator-superconductor transition. The present results cast insights on the magnetic ordering in FeSe monolayer and its derived superconductors.
Electromagnetically-induced-transparency ground-state cooling of long ion strings
Lechner, Regina; Maier, Christine; Hempel, Cornelius; Jurcevic, Petar; Lanyon, Ben P.; Monz, Thomas; Brownnutt, Michael; Blatt, Rainer; Roos, Christian F.
2016-05-01
Electromagnetically-induced-transparency (EIT) cooling is a ground-state cooling technique for trapped particles. EIT offers a broader cooling range in frequency space compared to more established methods. In this work, we experimentally investigate EIT cooling in strings of trapped atomic ions. In strings of up to 18 ions, we demonstrate simultaneous ground-state cooling of all radial modes in under 1 ms. This is a particularly important capability in view of emerging quantum simulation experiments with large numbers of trapped ions. Our analysis of the EIT cooling dynamics is based on a technique enabling single-shot measurements of phonon numbers, by rapid adiabatic passage on a vibrational sideband of a narrow transition.
Energy of ground state in B-B'-U-Hubbard model in approximation of static fluctuations
Mironov, G I
2002-01-01
To explain some features of CuO sub 2 base high-temperature superconductors (HTSC) one should take account of possibility of electron transfer to the crystalline structure mode next to the nearest one. It terms of approximation of static fluctuations one calculated the energy of ground state in two-dimensional B-B'-U Hubbard model. Lattice is assumed to consist of two sublattices formed by various type atoms. The calculation results of ground state energy are compared with the precise solution for one-dimensional Hubbard model derived previously. Comparison of the precise and the approximated solutions shows that approximation of static fluctuations describes adequately behavior of the Hubbard studied model within both weak and strong correlation ranges
Structure and analytical potential energy function for the ground state of the BCx (x=0, -1)
Institute of Scientific and Technical Information of China (English)
Geng Zhen-Duo; Zhang Yan-Song; Fan Xiao-Wei; Lu Zhan-Sheng; Luo Gai-Xia
2006-01-01
In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data (αe, ωe and ωeXe) of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.
Atomic-Scale Investigations of Multiwall Carbon Nanotube Growth
Behr, Michael John
The combination of unique mechanical, thermal, optical, and electronic properties of carbon nanotubes (CNTs) make them a desirable material for use in a wide range of applications. Many of these unique properties are highly sensitive to how carbon atoms are arranged within the graphene nanotube wall. Precise structural control of this arrangement remains the key challenge of CNT growth to realizing their technological potential. Plasma-enhanced chemical vapor deposition (PECVD) from methane-hydrogen gas mixtures using catalytic nanoparticles enables large-scale growth of CNT films and controlled spatial placement of CNTs on a substrate, however, much is still unknown about what happens to the catalyst particle during growth, the atomistic mechanisms involved, and how these dictate the final nanotube structure. To investigate the fundamental processes of CNT growth by PECVD, a suite of characterization techniques were implemented, including attenuated total-reflection Fourier transform infrared spectroscopy (ATR-FTIR), optical emission spectroscopy (OES), Raman spectroscopy, convergent-beam electron diffraction (CBED), high-resolution transmission and scanning-transmission electron microscopy (TEM, STEM), energy dispersive x-ray spectroscopy, and electron energy-loss spectroscopy (EELS). It is found that hydrogen plays a critical role in determining the final CNT structure through controlling catalyst crystal phase and morphology. At low hydrogen concentrations in the plasma iron catalysts are converted to Fe3C, from which high-quality CNTs grow; however, catalyst particles remain as pure iron when hydrogen is in abundance, and produce highly defective CNTs with large diameters. The initially faceted and equiaxed catalyst nanocrystals become deformed and are elongated into a teardrop morphology once a tubular CNT structure is formed around the catalyst particles. Although catalyst particles are single crystalline, they exhibit combinations of small-angle (˜1°-3
The Relativistic Effects on the Carbon-Carbon Coupling Constants Mediated by a Heavy Atom.
Wodyński, Artur; Malkina, Olga L; Pecul, Magdalena
2016-07-21
The (2)JCC, (3)JCC, and (4)JCC spin-spin coupling constants in the systems with a heavy atom (Cd, In, Sn, Sb, Te, Hg, Tl, Pb, Bi, and Po) in the coupling path have been calculated by means of density functional theory. The main goal was to estimate the relativistic effects on spin-spin coupling constants and to explore the factors which may influence them, including the nature of the heavy atom and carbon hybridization. The methods applied range, in order of reduced complexity, from the Dirac-Kohn-Sham (DKS) method (density functional theory with four-component Dirac-Coulomb Hamiltonian), through DFT with two- and one-component zeroth-order regular approximation (ZORA) Hamiltonians, to scalar effective core potentials (ECPs) with the nonrelativistic Hamiltonian. The use of DKS and ZORA methods leads to very similar results, and small-core ECPs of the MDF and MWB variety reproduce correctly the scalar relativistic effects. Scalar relativistic effects usually are larger than the spin-orbit coupling effects. The latter tend to influence the most the coupling constants of the sp(3)-hybridized carbon atoms and in compounds of the p-block heavy atoms. Large spin-orbit coupling contributions for the Po compounds are probably connected with the inverse of the lowest triplet excitation energy.
Rotational Spectrum and Carbon Atom Structure of Dihydroartemisinic Acid
Evangelisti, Luca; Seifert, Nathan A.; Spada, Lorenzo; Pate, Brooks
2016-06-01
Dihydroartemisinic acid (DHAA, C15H24O2, five chiral centers) is a precursor in proposed low-cost synthetic routes to the antimalarial drug artemisinin. In one reaction process being considered in pharmaceutical production, DHAA is formed from an enantiopure sample of artemisinic acid through hydrogenation of the alkene. This reaction needs to properly set the stereochemistry of the asymmetric carbon for the synthesis to produce artemisinin. A recrystallization process can purify the diastereomer mixture of the hydrogenation reaction if the unwanted epimer is produced in less than 10% abundance. There is a need in the process analytical chemistry to rapidly (less than 1 min) measure the diastereomer excess and current solutions, such a HPLC, lack the needed measurement speed. The rotational spectrum of DHAA has been measured at 300:1 signal-to-noise ratio in a chirped-pulsed Fourier transform microwave spectrometer operating from 2-8 GHz using simple heating of the compound. The 13C isotope analysis provides a carbon atom structure that confirms the diastereomer. This structure is in excellent agreement with quantum chemistry calculations at the B2PLYPD3/ 6-311++G** level of theory. The DHAA spectrum is expected to be fully resolved from the unwanted diastereomer raising the potential for fast diastereomer excess measurement by rotational spectroscopy in the pharmaceutical production process.
Behavior of pure and modified carbon/carbon composites in atomic oxygen environment
Institute of Scientific and Technical Information of China (English)
Xiao-chong Liu; Lai-fei Cheng; Li-tong Zhang; Xin-gang Luan; Hui Mei
2014-01-01
Atomic oxygen (AO) is considered the most erosive particle to spacecraft materials in low earth orbit (LEO). Carbon fiber, car-bon/carbon (C/C), and some modified C/C composites were exposed to a simulated AO environment to investigate their behaviors in LEO. Scanning electron microscopy (SEM), AO erosion rate calculation, and mechanical property testing were used to characterize the material properties. Results show that the carbon fiber and C/C specimens undergo significant degradation under the AO bombing. According to the effects of AO on C/C-SiC and CVD-SiC-coated C/C, a condensed CVD-SiC coat is a feasible approach to protect C/C composites from AO degradation.
Quench of a symmetry-broken ground state
Giampaolo, S. M.; Zonzo, G.
2017-01-01
We analyze the problem of how different ground states associated with the same set of Hamiltonian parameters evolve after a sudden quench. To realize our analysis we define a quantitative approach to the local distinguishability between different ground states of a magnetically ordered phase in terms of the trace distance between the reduced density matrices obtained by projecting two ground states in the same subset. Before the quench, regardless of the particular choice of subset, any system in a magnetically ordered phase is characterized by ground states that are locally distinguishable. On the other hand, after the quench, the maximum distinguishability shows an exponential decay in time. Hence, in the limit of very long times, all the information about the particular initial ground state is lost even if the systems are integrable. We prove our claims in the framework of the magnetically ordered phases that characterize both the X Y and the N -cluster Ising models. The fact that we find similar behavior in models within different classes of symmetry makes us confident about the generality of our results.
Ground-State Cooling of a Mechanical Oscillator by Interference in Andreev Reflection
Stadler, P.; Belzig, W.; Rastelli, G.
2016-11-01
We study the ground-state cooling of a mechanical oscillator linearly coupled to the charge of a quantum dot inserted between a normal metal and a superconducting contact. Such a system can be realized, e.g., by a suspended carbon nanotube quantum dot with a capacitive coupling to a gate contact. Focusing on the subgap transport regime, we analyze the inelastic Andreev reflections which drive the resonator to a nonequilibrium state. For small coupling, we obtain that vibration-assisted reflections can occur through two distinct interference paths. The interference determines the ratio between the rates of absorption and emission of vibrational energy quanta. We show that ground-state cooling of the mechanical oscillator can be achieved for many of the oscillator's modes simultaneously or for single modes selectively, depending on the experimentally tunable coupling to the superconductor.
Ferromagnetic Ground States in Face-Centered Cubic Hubbard Clusters
Souza, T. X. R.; Macedo, C. A.
2016-01-01
In this study, the ground state energies of face-centered cubic Hubbard clusters are analyzed using the Lanczos method. Examination of the ground state energy as a function of the number of particle per site n showed an energy minimum for face-centered cubic structures. This energy minimum decreased in n with increasing coulombic interaction parameter U. We found that the ground state energy had a minimum at n = 0.6, when U = 3W, where W denotes the non-interacting energy bandwidth and the face-centered cubic structure was ferromagnetic. These results, when compared with the properties of nickel, shows strong similarity with other finite temperature analyses in the literature and supports the Hirsh’s conjecture that the interatomic direct exchange interaction dominates in driving the system into a ferromagnetic phase. PMID:27583653
Probing quantum frustrated systems via factorization of the ground state.
Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio
2010-05-21
The existence of definite orders in frustrated quantum systems is related rigorously to the occurrence of fully factorized ground states below a threshold value of the frustration. Ground-state separability thus provides a natural measure of frustration: strongly frustrated systems are those that cannot accommodate for classical-like solutions. The exact form of the factorized ground states and the critical frustration are determined for various classes of nonexactly solvable spin models with different spatial ranges of the interactions. For weak frustration, the existence of disentangling transitions determines the range of applicability of mean-field descriptions in biological and physical problems such as stochastic gene expression and the stability of long-period modulated structures.
Analysis of ground state in random bipartite matching
Shi, Gui-Yuan; Liao, Hao; Zhang, Yi-Cheng
2015-01-01
In human society, a lot of social phenomena can be concluded into a mathematical problem called the bipartite matching, one of the most well known model is the marriage problem proposed by Gale and Shapley. In this article, we try to find out some intrinsic properties of the ground state of this model and thus gain more insights and ideas about the matching problem. We apply Kuhn-Munkres Algorithm to find out the numerical ground state solution of the system. The simulation result proves the previous theoretical analysis using replica method. In the result, we also find out the amount of blocking pairs which can be regarded as a representative of the system stability. Furthermore, we discover that the connectivity in the bipartite matching problem has a great impact on the stability of the ground state, and the system will become more unstable if there were more connections between men and women.
Directory of Open Access Journals (Sweden)
Logan D Andrews
2013-07-01
Full Text Available Enzymes stabilize transition states of reactions while limiting binding to ground states, as is generally required for any catalyst. Alkaline Phosphatase (AP and other nonspecific phosphatases are some of Nature's most impressive catalysts, achieving preferential transition state over ground state stabilization of more than 10²²-fold while utilizing interactions with only the five atoms attached to the transferred phosphorus. We tested a model that AP achieves a portion of this preference by destabilizing ground state binding via charge repulsion between the anionic active site nucleophile, Ser102, and the negatively charged phosphate monoester substrate. Removal of the Ser102 alkoxide by mutation to glycine or alanine increases the observed Pi affinity by orders of magnitude at pH 8.0. To allow precise and quantitative comparisons, the ionic form of bound P(i was determined from pH dependencies of the binding of Pi and tungstate, a P(i analog lacking titratable protons over the pH range of 5-11, and from the ³¹P chemical shift of bound P(i. The results show that the Pi trianion binds with an exceptionally strong femtomolar affinity in the absence of Ser102, show that its binding is destabilized by ≥10⁸-fold by the Ser102 alkoxide, and provide direct evidence for ground state destabilization. Comparisons of X-ray crystal structures of AP with and without Ser102 reveal the same active site and P(i binding geometry upon removal of Ser102, suggesting that the destabilization does not result from a major structural rearrangement upon mutation of Ser102. Analogous Pi binding measurements with a protein tyrosine phosphatase suggest the generality of this ground state destabilization mechanism. Our results have uncovered an important contribution of anionic nucleophiles to phosphoryl transfer catalysis via ground state electrostatic destabilization and an enormous capacity of the AP active site for specific and strong recognition of the
Ensemble Theory for Stealthy Hyperuniform Disordered Ground States
Directory of Open Access Journals (Sweden)
S. Torquato
2015-05-01
Full Text Available It has been shown numerically that systems of particles interacting with isotropic “stealthy” bounded long-ranged pair potentials (similar to Friedel oscillations have classical ground states that are (counterintuitively disordered, hyperuniform, and highly degenerate. Disordered hyperuniform systems have received attention recently because they are distinguishable exotic states of matter poised between a crystal and liquid that are endowed with novel thermodynamic and physical properties. The task of formulating an ensemble theory that yields analytical predictions for the structural characteristics and other properties of stealthy degenerate ground states in d-dimensional Euclidean space R^{d} is highly nontrivial because the dimensionality of the configuration space depends on the number density ρ and there is a multitude of ways of sampling the ground-state manifold, each with its own probability measure for finding a particular ground-state configuration. The purpose of this paper is to take some initial steps in this direction. Specifically, we derive general exact relations for thermodynamic properties (energy, pressure, and isothermal compressibility that apply to any ground-state ensemble as a function of ρ in any d, and we show how disordered degenerate ground states arise as part of the ground-state manifold. We also derive exact integral conditions that both the pair correlation function g_{2}(r and structure factor S(k must obey for any d. We then specialize our results to the canonical ensemble (in the zero-temperature limit by exploiting an ansatz that stealthy states behave remarkably like “pseudo”-equilibrium hard-sphere systems in Fourier space. Our theoretical predictions for g_{2}(r and S(k are in excellent agreement with computer simulations across the first three space dimensions. These results are used to obtain order metrics, local number variance, and nearest-neighbor functions across dimensions. We also derive
Ground states of the SU(N) Heisenberg model.
Kawashima, Naoki; Tanabe, Yuta
2007-02-02
The SU(N) Heisenberg model with various single-row representations is investigated by quantum Monte Carlo simulations. While the zero-temperature phase boundary agrees qualitatively with the theoretical predictions based on the 1/N expansion, some unexpected features are also observed. For N> or =5 with the fundamental representation, for example, it is suggested that the ground states possess exact or approximate U(1) degeneracy. In addition, for the representation of Young tableau with more than one column, the ground state shows no valence-bond-solid order even at N greater than the threshold value.
Toward Triplet Ground State NaLi Molecules
Ebadi, Sepehr; Jamison, Alan; Rvachov, Timur; Jing, Li; Son, Hyungmok; Jiang, Yijun; Zwierlein, Martin; Ketterle, Wolfgang
2016-05-01
The NaLi molecule is expected to have a long lifetime in the triplet ground-state due to its fermionic nature, large rotational constant, and weak spin-orbit coupling. The triplet state has both electric and magnetic dipole moments, affording unique opportunities in quantum simulation and ultracold chemistry. We have mapped the excited state NaLi triplet potential by means of photoassociation spectroscopy. We report on this and our further progress toward the creation of the triplet ground-state molecules using STIRAP. NSF, ARO-MURI, Samsung, NSERC.
Ensemble Theory for Stealthy Hyperuniform Disordered Ground States
Torquato, S.; Zhang, G.; Stillinger, F. H.
2015-04-01
It has been shown numerically that systems of particles interacting with isotropic "stealthy" bounded long-ranged pair potentials (similar to Friedel oscillations) have classical ground states that are (counterintuitively) disordered, hyperuniform, and highly degenerate. Disordered hyperuniform systems have received attention recently because they are distinguishable exotic states of matter poised between a crystal and liquid that are endowed with novel thermodynamic and physical properties. The task of formulating an ensemble theory that yields analytical predictions for the structural characteristics and other properties of stealthy degenerate ground states in d -dimensional Euclidean space Rd is highly nontrivial because the dimensionality of the configuration space depends on the number density ρ and there is a multitude of ways of sampling the ground-state manifold, each with its own probability measure for finding a particular ground-state configuration. The purpose of this paper is to take some initial steps in this direction. Specifically, we derive general exact relations for thermodynamic properties (energy, pressure, and isothermal compressibility) that apply to any ground-state ensemble as a function of ρ in any d , and we show how disordered degenerate ground states arise as part of the ground-state manifold. We also derive exact integral conditions that both the pair correlation function g2(r ) and structure factor S (k ) must obey for any d . We then specialize our results to the canonical ensemble (in the zero-temperature limit) by exploiting an ansatz that stealthy states behave remarkably like "pseudo"-equilibrium hard-sphere systems in Fourier space. Our theoretical predictions for g2(r ) and S (k ) are in excellent agreement with computer simulations across the first three space dimensions. These results are used to obtain order metrics, local number variance, and nearest-neighbor functions across dimensions. We also derive accurate analytical
Ground state properties of graphene in Hartree-Fock theory
Hainzl, Christian; Sparber, Christof
2012-01-01
We study the Hartree-Fock approximation of graphene in infinite volume, with instantaneous Coulomb interactions. First we construct its translation-invariant ground state and we recover the well-known fact that, due to the exchange term, the effective Fermi velocity is logarithmically divergent at zero momentum. In a second step we prove the existence of a ground state in the presence of local defects and we discuss some properties of the linear response to an external electric field. All our results are non perturbative.
Ground-state charge transfer as a mechanism for surface-enhanced Raman scattering
Lippitsch, Max E.
1984-03-01
A model is presented for the contribution of ground-state charge transfer between a metal and adsorbate to surface-enhanced Raman scattering (SERS). It is shown that this contribution can be understood using the vibronic theory for calculating Raman intensities. The enhancement is due to vibronic coupling of the molecular ground state to the metal states, the coupling mechanism being a modulation of the ground-state charge-transfer energy by the molecular vibrations. An analysis of the coupling operator gives the selection rules for this process, which turn out to be dependent on the overall symmetry of the adsorbate-metal system, even if the charge transfer is small enough for the symmetry of the adsorbate to remain the same as that of the free molecule. It is shown that the model can yield predictions on the properties of SERS, e.g., specificity to adsorption geometry, appearance of forbidden bands, dependence on the applied potential, and dependence on the excitation wavelength. The predictions are in good agreement with experimental results. It is also deduced from this model that in many cases atomic-scale roughness is a prerequisite for the observation of SERS. A result on the magnitude of the enhancement can only be given in a crude approximation. Although in most cases an additional electromagnetic enhancement seems to be necessary to give an observable signal, this charge-transfer mechanism should be important in many SERS systems.
Institute of Scientific and Technical Information of China (English)
魏奶萍; 李莉; 张相武; 张彦鹏; 李院院; 徐可为
2014-01-01
Van der Waals (vdW)interaction between alkali atoms and perfect surface of a metal Au is investigated. Taking into account the contribution to vdW from the electric quadruple,a theoretical model is presented to calcu-late C3 values of the vdW interaction between hyperfine levels of alkali atoms and perfect surface of a metal.C3 val-ues corresponding to hyperfine levels of 85 Rb and 133 Cs are calculated,where C3 values of 52 S1/2 (F=2)and 52 S1/2 (F=3)for 85 Rb are 2.2409KHzμm3 and 2.2425 KHzμm3 ,respectively,while 62 S1/2 (F=3)and 62 S1/2 (F=4)for 133 Cs 2.4480 KHzμm3 and 2.4538KHzμm3 .It is also shown that,the greater the F,the larger the C3 ,and the stronger the vdW interaction when z does not change,where z is the distance of an atom from the metal surface. This research on atomic imprisoned and quantum reflection from the dielectric surface has certain significance.%研究了基态碱金属原子与理想金属Au表面间的范德瓦尔斯(vdW)作用.通过分析电四极跃迁对vdW的贡献,构建了计算碱金属原子的超精细能级与理想金属表面间vdW作用系数C3的理论模型.以85 Rb、133 Cs为例,计算了其基态原子超精细能级的C3系数.其中85 Rb：52 S1/2(F=2)及52 S1/2(F=3)对应的C3系数分别为：2.2409KHzμm3及2.2425KHzμm3；133 Cs：62 S1/2(F=3)及62 S1/2(F=4)分别对应2.4480 KHzμm3及2.4538 KHzμm3.研究还发现随着F的增大,C3增大,z (原子与金属表面之间的距离)不变时,原子与理想金属表面间vdW作用增强.这一研究在实现原子囚禁及介质表面量子反射等方面有一定的意义.
Process of Energetic Carbon Atom Deposition on Si (001) Substrate by Molecular Dynamics Simulation
Institute of Scientific and Technical Information of China (English)
于威; 滕晓云; 李晓苇; 傅广生
2002-01-01
The process of energetic C atom deposition on Si (001)-(2×1) is studied by the molecular dynamics method using the semi-empirical many-bond Tersoff potential. It is found that the incident energy of the carbon atom has an important effect on the collision process and its diffusion process on the substrate. Most of the incident energy of the carbon atom is transferred to the substrate atoms within the initial two vibration periods of substrate atoms and its value increases with the incident energy. The spreading distance and penetration depth of the incident atom increasing with the incident energy are also identified. The simulated results imply that an important effect of energy of incident carbon on the film growth at Iow substrate temperature provides activation energy for silicon carbide formation through the vibration enhancement of local substrate atoms. In addition, suppressing carbon atom inhomogeneous collection and dispensing with the silicon diffusion process may be effectively promoted by the spreading and penetration of the energetic carbon atom in the silicon substrate.
Banerjee, Jayita; Carollo, Ryan; Bellos, Michael; Eyler, Edward E; Gould, Phillip L; Stwalley, William C
2012-01-01
We report continuous direct photoassociative formation of ultracold KRb molecules in the lowest vibrational levels $(v"=0 -10)$ of the electronic ground state $(X ^1\\Sigma^+)$, starting from $^{39}$K and $^{85}$Rb atoms in a magneto-optical trap. The process exploits a newfound resonant coupling between the $2(1), v'=165$ and $4(1), v'=61$ levels, which exhibit an almost equal admixture of the uncoupled eigenstates. The production rate of the $X^1\\Sigma^+$ ($v"$=0) level is estimated to be $5\\times10^3$ molecules/sec.
Ground State and Single Vortex for Bose-Einstein Condensates in Anisotropic Traps
Institute of Scientific and Technical Information of China (English)
XU Zhi-Jun; CAI Ping-Gen
2007-01-01
For Bose-Einstein condensation of neutral atoms in anisotropic traps at zero temperature, we present simple analytical methods for computing the properties of ground state and single vortex of Bose-Einstein condensates,and compare those results to extensive numerical simulations. The critical angular velocity for production of vortices is calculated for both positive and negative scattering lengths a, and find an analytical expression for the large-N limit of the vortex critical angular velocity for a ＞ 0, and the critical number for condensate population approaches the point of collapse for a ＜ 0, by using approximate variational method.
Advantages of Unfair Quantum Ground-State Sampling.
Zhang, Brian Hu; Wagenbreth, Gene; Martin-Mayor, Victor; Hen, Itay
2017-04-21
The debate around the potential superiority of quantum annealers over their classical counterparts has been ongoing since the inception of the field. Recent technological breakthroughs, which have led to the manufacture of experimental prototypes of quantum annealing optimizers with sizes approaching the practical regime, have reignited this discussion. However, the demonstration of quantum annealing speedups remains to this day an elusive albeit coveted goal. We examine the power of quantum annealers to provide a different type of quantum enhancement of practical relevance, namely, their ability to serve as useful samplers from the ground-state manifolds of combinatorial optimization problems. We study, both numerically by simulating stoquastic and non-stoquastic quantum annealing processes, and experimentally, using a prototypical quantum annealing processor, the ability of quantum annealers to sample the ground-states of spin glasses differently than thermal samplers. We demonstrate that (i) quantum annealers sample the ground-state manifolds of spin glasses very differently than thermal optimizers (ii) the nature of the quantum fluctuations driving the annealing process has a decisive effect on the final distribution, and (iii) the experimental quantum annealer samples ground-state manifolds significantly differently than thermal and ideal quantum annealers. We illustrate how quantum annealers may serve as powerful tools when complementing standard sampling algorithms.
On the Ground State Wave Function of Matrix Theory
Lin, Ying-Hsuan
2014-01-01
We propose an explicit construction of the leading terms in the asymptotic expansion of the ground state wave function of BFSS SU(N) matrix quantum mechanics. Our proposal is consistent with the expected factorization property in various limits of the Coulomb branch, and involves a different scaling behavior from previous suggestions. We comment on some possible physical implications.
On the ground state wave function of matrix theory
Lin, Ying-Hsuan; Yin, Xi
2015-11-01
We propose an explicit construction of the leading terms in the asymptotic expansion of the ground state wave function of BFSS SU( N ) matrix quantum mechanics. Our proposal is consistent with the expected factorization property in various limits of the Coulomb branch, and involves a different scaling behavior from previous suggestions. We comment on some possible physical implications.
^{66}Ga ground state β spectrum
DEFF Research Database (Denmark)
Severin, Gregory; Knutson, L. D.; Voytas, P. A.;
2014-01-01
The ground state branch of the β decay of 66Ga is an allowed Fermi (0+ → 0+) transition with a relatively high f t value. The large f t and the isospin-forbidden nature of the transition indicates that the shape of the β spectrum of this branch may be sensitive to higher order contributions...
Magnetic excitons in singlet-ground-state ferromagnets
DEFF Research Database (Denmark)
Birgeneau, R.J.; Als-Nielsen, Jens Aage; Bucher, E.
1971-01-01
The authors report measurements of the dispersion of singlet-triplet magnetic excitons as a function of temperature in the singlet-ground-state ferromagnets fcc Pr and Pr3Tl. Well-defined excitons are observed in both the ferromagnetic and paramagnetic regions, but with energies which are nearly...
Exchange of carbon-bound hydrogen atoms ortho to the hydroxyl group in tyrosine.
Martin, R B; Morlino, V J
1965-10-22
The carbon-bound hydrogen atoms of tyrosine that exchange with solvent protons in strongly acid solutions at about 100 degrees C are not the methylene hydrogen atoms but a pair on the aromatic ring. Of the two pairs of protons on the aromatic ring, observed in the proton magnetic resonance spectra, the pair at higher field undergoes exchange in 2.4N DCI at 100 degrees C. Other hydrogen atoms, attached either to aliphatic or aromatic carbon atoms, exhibit no noticeable exchange under the same conditions. From a chemicalshift analysis the exchanging protons are assigned as those ortho to the hydroxyl group on the aromatic ring.
Surface reactions of molecular and atomic oxygen with carbon phosphide films.
Gorham, Justin; Torres, Jessica; Wolfe, Glenn; d'Agostino, Alfred; Fairbrother, D Howard
2005-11-01
The surface reactions of atomic and molecular oxygen with carbon phosphide films have been studied using X-ray photoelectron spectroscopy (XPS) and atomic force microscopy (AFM). Carbon phosphide films were produced by ion implantation of trimethylphosphine into polyethylene. Atmospheric oxidation of carbon phosphide films was dominated by phosphorus oxidation and generated a carbon-containing phosphate surface film. This oxidized surface layer acted as an effective diffusion barrier, limiting the depth of phosphorus oxidation within the carbon phosphide film to phosphorus atoms as well as the degree of phosphorus oxidation. For more prolonged AO exposures, a highly oxidized phosphate surface layer formed that appeared to be inert toward further AO-mediated erosion. By utilizing phosphorus-containing hydrocarbon thin films, the phosphorus oxides produced during exposure to AO were found to desorb at temperatures >500 K under vacuum conditions. Results from this study suggest that carbon phosphide films can be used as AO-resistant surface coatings on polymers.
Carbon Nanotube Atomic Force Microscopy for Proteomics and Biological Forensics
Energy Technology Data Exchange (ETDEWEB)
Noy, A; De Yoreo, J J; Malkin, A J
2002-01-01
The Human Genome Project was focused on mapping the complete genome. Yet, understanding the structure and function of the proteins expressed by the genome is the real end game. But there are approximately 100,000 proteins in the human body and the atomic structure has been determined for less than 1% of them. Given the current rate at which structures are being solved, it will take more than one hundred years to complete this task. The rate-limiting step in protein structure determination is the growth of high-quality single crystals for X-ray diffraction. Synthesis of the protein stock solution as well as X-ray diffraction and analysis can now often be done in a matter of weeks, but developing a recipe for crystallization can take years and, especially in the case of membrane proteins, is often completely unsuccessful. Consequently, techniques that can either help to elucidate the factors controlling macromolecular crystallization, increase the amount of structural information obtained from crystallized macromolecules or eliminate the need for crystallization altogether are of enormous importance. In addition, potential applications for those techniques extend well beyond the challenges of proteomics. The global spread of modern technology has brought with it an increasing threat from biological agents such as viruses. As a result, developing techniques for identifying and understanding the operation of such agents is becoming a major area of forensic research for DOE. Previous to this project, we have shown that we can use in situ atomic force microscopy (AFM) to image the surfaces of growing macromolecular crystals with molecular resolution (1-5) In addition to providing unprecedented information about macromolecular nucleation, growth and defect structure, these results allowed us to obtain low-resolution phase information for a number of macromolecules, providing structural information that was not obtainable from X-ray diffraction(3). For some virus systems
Pastore, Roberto; Bueno Morles, Ramon; Micheli, Davide
2016-07-01
, by the purpose to integrate the carbon nanostructures in the carbon fibers by means of chemical vapor deposition (CVD) method, in order to develop the basic substrate of advanced carbon-based nanocomposite for atomic oxygen protection. The nanostructures grown onto the carbon fibers can be used to create multiscale hybrid carbon nanotube/carbon fiber composites where individual carbon fibers, which are several microns in diameter, are surrounded by nanotubes. The present objective is the setting-up of the CVD parameters for a reliable growth of carbon nanostructures on carbon fiber surface; after that, the results of a preliminary characterization related to atomic oxygen effects testing by means of a ground LEO simulation facility are reported and discussed.
Detection and quantized conductance of neutral atoms near a charged carbon nanotube.
Ristroph, Trygve; Goodsell, Anne; Golovchenko, J A; Hau, Lene Vestergaard
2005-02-18
We describe a novel single atom detector that uses the high electric field surrounding a charged single-walled carbon nanotube to attract and subsequently field-ionize neutral atoms. A theoretical study of the field-ionization tunneling rates for atomic trajectories in the attractive potential near a nanowire shows that a broadly applicable, high spatial resolution, low-power, neutral-atom detector with nearly 100% efficiency is realizable with present-day technology. Calculations also show that the system can provide the first opportunity to study quantized conductance phenomena when detecting cold neutral atoms with mean velocities less than 15 m/s.
Ab initio study of semiconductor atoms impurities in zigzag edge (10,0) carbon nanotubes
Muttaqien, Fahdzi; Suprijadi
2015-04-01
The substitutional impurities in zigzag edge (10,0) carbon nanotubes have been studied by using first principles calculations. Silicon (Si), gallium (Ga), and arsenic (As) atom have been chosen as semiconductor based-atom for replacing carbon atoms in CNT's surface. The silicon atom changes the energy gap of pristine zigzag (10,0) CNT, it is 0.19 eV more narrow than that of pristine CNT. Geometrically, the silicon atom creates sp3 bond with three adjacent carbon atoms, where the tetrahedral form of its sp3 bond is consisted of free unoccupied state. The silicon atom does not induce magnetism to zigzag CNT. Due to gallium (Ga) and arsenic (As) atom substitution, the zigzag CNT becomes metallic and has magnetic moment of 1 µB. The valance and conduction band are crossed each other, then the energy gap is vanished. The electronic properties of GaAs-doped CNT are dominantly affected by gallium atom and its magnetic properties are dominantly affected by arsenic atom. These results prove that the CNT with desired properties can be obtained with substitutional impurities without any giving structural defect.
Lee, Shih-Huang; Chen, Wei-Kan; Chin, Chih-Hao; Huang, Wen-Jian
2013-11-01
We investigated the dynamics of the reaction of 3P atomic carbon with propene (C3H6) at reactant collision energy 3.8 kcal mol-1 in a crossed molecular-beam apparatus using synchrotron vacuum-ultraviolet ionization. Products C4H5, C4H4, C3H3, and CH3 were observed and attributed to exit channels C4H5 + H, C4H4 + 2H, and C3H3 + CH3; their translational-energy distributions and angular distributions were derived from the measurements of product time-of-flight spectra. Following the addition of a 3P carbon atom to the C=C bond of propene, cyclic complex c-H2C(C)CHCH3 undergoes two separate stereoisomerization mechanisms to form intermediates E- and Z-H2CCCHCH3. Both the isomers of H2CCCHCH3 in turns decompose to C4H5 + H and C3H3 + CH3. A portion of C4H5 that has enough internal energy further decomposes to C4H4 + H. The three exit channels C4H5 + H, C4H4 + 2H, and C3H3 + CH3 have average translational energy releases 13.5, 3.2, and 15.2 kcal mol-1, respectively, corresponding to fractions 0.26, 0.41, and 0.26 of available energy deposited to the translational degrees of freedom. The H-loss and 2H-loss channels have nearly isotropic angular distributions with a slight preference at the forward direction particularly for the 2H-loss channel. In contrast, the CH3-loss channel has a forward and backward peaked angular distribution with an enhancement at the forward direction. Comparisons with reactions of 3P carbon atoms with ethene, vinyl fluoride, and vinyl chloride are stated.
Collective excitations, instabilities, and ground state in dense quark matter
Gorbar, E V; Miransky, V A; Shovkovy, I A; Hashimoto, Michio
2006-01-01
We study the spectrum of light plasmons in the (gapped and gapless) two-flavor color superconducting phases and its connection with the chromomagnetic instabilities and the structure of the ground state. It is revealed that the chromomagnetic instabilities in the 4-7th and 8th gluonic channels correspond to two very different plasmon spectra. These spectra lead us to the unequivocal conclusion about the existence of gluonic condensates (some of which can be spatially inhomogeneous) in the ground state. We also argue that spatially inhomogeneous gluonic condensates should exist in the three-flavor quark matter with the values of the mass of strange quark corresponding to the gapless color-flavor locked state.
Ground-State Phase Diagram of S = 1 Diamond Chains
Hida, Kazuo; Takano, Ken'ichi
2017-03-01
We investigate the ground-state phase diagram of a spin-1 diamond chain. Owing to a series of conservation laws, any eigenstate of this system can be expressed using the eigenstates of finite odd-length chains or infinite chains with spins 1 and 2. The ground state undergoes quantum phase transitions with varying λ, a parameter that controls frustration. Exact upper and lower bounds for the phase boundaries between these phases are obtained. The phase boundaries are determined numerically in the region not explored in a previous work [Takano et al., https://doi.org/10.1088/0953-8984/8/35/009" xlink:type="simple">J. Phys.: Condens. Matter 8, 6405 (1996)].
Coherent Control of Ground State NaK Molecules
Yan, Zoe; Park, Jee Woo; Loh, Huanqian; Will, Sebastian; Zwierlein, Martin
2016-05-01
Ultracold dipolar molecules exhibit anisotropic, tunable, long-range interactions, making them attractive for the study of novel states of matter and quantum information processing. We demonstrate the creation and control of 23 Na40 K molecules in their rovibronic and hyperfine ground state. By applying microwaves, we drive coherent Rabi oscillations of spin-polarized molecules between the rotational ground state (J=0) and J=1. The control afforded by microwave manipulation allows us to pursue engineered dipolar interactions via microwave dressing. By driving a two-photon transition, we are also able to observe Ramsey fringes between different J=0 hyperfine states, with coherence times as long as 0.5s. The realization of long coherence times between different molecular states is crucial for applications in quantum information processing. NSF, AFOSR- MURI, Alfred P. Sloan Foundation, DARPA-OLE
Cluster expansion for ground states of local Hamiltonians
Bastianello, Alvise; Sotiriadis, Spyros
2016-08-01
A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.
Non-uniform ground state for the Bose gas
2000-01-01
We study the ground state, sum a_X |X>, of N hard-core bosons on a finite lattice in configuration space, X={x_1,...,x_N}. All a_X being positive, the ratios a_X / sum a_Y can be interpreted as probabilities P_a (X). Let E denote the energy of the ground state and B_X the number of nearest-neighbor particle-hole pairs in the configuration X. We prove the concentration of P_a to X's with B_X in a sqrt(|E|)-neighborhood of |E|, show that the average of a_X over configurations with B_X=n increas...
Cluster expansion for ground states of local Hamiltonians
Directory of Open Access Journals (Sweden)
Alvise Bastianello
2016-08-01
Full Text Available A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.
The ground state in a spin-one color superconductor
Schmitt, A
2004-01-01
Color superconductors in which quarks of the same flavor form Cooper pairs are investigated. These Cooper pairs carry total spin one. A systematic group-theoretical classification of possible phases in a spin-one color superconductor is presented, revealing parallels and differences to the theory of superfluid $^3$He. General expressions for the gap parameter, the critical temperature, and the pressure are derived and evaluated for several spin-one phases, with special emphasis on the angular structure of the gap equation. It is shown that, in a spin-one color superconductor, the (transverse) A phase is expected to be the ground state. This is in contrast to $^3$He, where the ground state is in the B phase.
Asymptotics of Ground State Degeneracies in Quiver Quantum Mechanics
Cordova, Clay
2015-01-01
We study the growth of the ground state degeneracy in the Kronecker model of quiver quantum mechanics. This is the simplest quiver with two gauge groups and bifundamental matter fields, and appears universally in the context of BPS state counting in four-dimensional N=2 systems. For large ranks, the ground state degeneracy is exponential with slope a modular function that we are able to compute at integral values of its argument. We also observe that the exponential of the slope is an algebraic number and determine its associated algebraic equation explicitly in several examples. The speed of growth of the degeneracies, together with various physical features of the bound states, suggests a dual string interpretation.
Cluster expansion for ground states of local Hamiltonians
Energy Technology Data Exchange (ETDEWEB)
Bastianello, Alvise, E-mail: abastia@sissa.it [SISSA, via Bonomea 265, 34136 Trieste (Italy); INFN, Sezione di Trieste (Italy); Sotiriadis, Spyros [SISSA, via Bonomea 265, 34136 Trieste (Italy); INFN, Sezione di Trieste (Italy); Institut de Mathématiques de Marseille (I2M), Aix Marseille Université, CNRS, Centrale Marseille, UMR 7373, 39, rue F. Joliot Curie, 13453, Marseille (France); University of Roma Tre, Department of Mathematics and Physics, L.go S.L. Murialdo 1, 00146 Roma (Italy)
2016-08-15
A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.
Room temperature skyrmion ground state stabilized through interlayer exchange coupling
Energy Technology Data Exchange (ETDEWEB)
Chen, Gong, E-mail: gchenncem@gmail.com; Schmid, Andreas K. [NCEM, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Mascaraque, Arantzazu [Depto. Física de Materiales, Universidad Complutense de Madrid, 28040 Madrid (Spain); Unidad Asociada IQFR (CSIC) - UCM, 28040 Madrid (Spain); N' Diaye, Alpha T. [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
2015-06-15
Possible magnetic skyrmion device applications motivate the search for structures that extend the stability of skyrmion spin textures to ambient temperature. Here, we demonstrate an experimental approach to stabilize a room temperature skyrmion ground state in chiral magnetic films via exchange coupling across non-magnetic spacer layers. Using spin polarized low-energy electron microscopy to measure all three Cartesian components of the magnetization vector, we image the spin textures in Fe/Ni films. We show how tuning the thickness of a copper spacer layer between chiral Fe/Ni films and perpendicularly magnetized Ni layers permits stabilization of a chiral stripe phase, a skyrmion phase, and a single domain phase. This strategy to stabilize skyrmion ground states can be extended to other magnetic thin film systems and may be useful for designing skyrmion based spintronics devices.
Terahertz spectroscopy of ground state HD18O
Yu, Shanshan; Pearson, John C.; Drouin, Brian J.; Miller, Charles E.; Kobayashi, Kaori; Matsushima, Fusakazu
2016-10-01
Terahertz absorption spectroscopy was employed to measure the ground state pure rotational transitions of the water isotopologue HD18O . A total of 105 pure rotational transitions were observed in the 0.5-5.0 THz region with ∼ 100 kHz accuracy for the first time. The observed positions were fit to experimental accuracy using the Euler series expansion of the asymmetric-top Hamiltonian together with the literature Microwave, Far-IR and IR data in the ground state and ν2 . The new measurements and predictions reported here support the analysis of astronomical observations by high-resolution spectroscopic telescopes such as SOFIA and ALMA where laboratory rest frequencies with uncertainties of 1 MHz or less are required for proper analysis of velocity resolved astrophysical data.
Van der Waals and Casimir interactions between atoms and carbon nanotubes
Klimchitskaya, G. L.(Central Astronomical Observatory at Pulkovo of the Russian Academy of Sciences, 196140, St. Petersburg, Russia); Blagov, E. V.; Mostepanenko, V. M.
2008-01-01
The van der Waals and Casimir interactions of a hydrogen atom (molecule) with a single-walled and a multiwalled carbon nanotubes are compared. It is shown that the macroscopic concept of graphite dielectric permittivity is already applicable for nanotubes with only two or three walls. The absorption of hydrogen atoms by a nanotube at separations below one nanometer is considered. The lateral force due to exchange repulsion moves the atom to a position above the cell center, where it is absorb...
Quantitative Atomic Force Microscopy with Carbon Monoxide Terminated Tips
Sun, Zhixiang; Boneschanscher, Mark P.; Swart, Ingmar; Vanmaekelbergh, Daniel; Liljeroth, Peter
2011-01-01
Noncontact atomic force microscopy (AFM) has recently progressed tremendously in achieving atomic resolution imaging through the use of small oscillation amplitudes and well-defined modification of the tip apex. In particular, it has been shown that picking up simple inorganic molecules (such as CO)
Liao, Quanwen; Zeng, Lingping; Liu, Zhichun; Liu, Wei
2016-10-07
Tailoring the thermal conductivity of polymers is central to enlarge their applications in the thermal management of flexible integrated circuits. Progress has been made over the past decade by fabricating materials with various nanostructures, but a clear relationship between various functional groups and thermal properties of polymers remains to be established. Here, we numerically study the thermal conductivity of single-stranded carbon-chain polymers with multiple substituents of hydrogen atoms through atomic mass modification. We find that their thermal conductivity can be tuned by atomic mass modifications as revealed through molecular dynamics simulations. The simulation results suggest that heavy homogeneous substituents do not assist heat transport and trace amounts of heavy substituents can in fact hinder heat transport substantially. Our analysis indicates that carbon chain has the biggest contribution (over 80%) to the thermal conduction in single-stranded carbon-chain polymers. We further demonstrate that atomic mass modifications influence the phonon bands of bonding carbon atoms, and the discrepancies of phonon bands between carbon atoms are responsible for the remarkable drops in thermal conductivity and large thermal resistances in carbon chains. Our study provides fundamental insight into how to tailor the thermal conductivity of polymers through variable substituents.
Ground state solutions for non-local fractional Schrodinger equations
Directory of Open Access Journals (Sweden)
Yang Pu
2015-08-01
Full Text Available In this article, we study a time-independent fractional Schrodinger equation with non-local (regional diffusion $$ (-\\Delta^{\\alpha}_{\\rho}u + V(xu = f(x,u \\quad \\text{in }\\mathbb{R}^{N}, $$ where $\\alpha \\in (0,1$, $N > 2\\alpha$. We establish the existence of a non-negative ground state solution by variational methods.
0{sup +} ground state dominance in many-body systems
Energy Technology Data Exchange (ETDEWEB)
Zhao, Yu-Min [Southeast Univ., Dept. of Physics, Nanjing (China); Arima, Akito [The House of Councilors, Tokyo (Japan); Yoshinaga, Naotaka [Saitama Univ., Physics Dept., Saitama (Japan)
2002-12-01
We propose a simple approach to predict the angular momentum I ground states (Ig.s.) probabilities of many-body systems without diagonalization of the hamiltonian using random interactions. It is suggested that the 0g.s. dominance in boson systems and even valence nucleon systems is not given by the model space as previously assumed, but by specific two-body interactions. (author)
Detecting topological order in a ground state wave function
2005-01-01
A large class of topological orders can be understood and classified using the string-net condensation picture. These topological orders can be characterized by a set of data (N, d_i, F^{ijk}_{lmn}, \\delta_{ijk}). We describe a way to detect this kind of topological order using only the ground state wave function. The method involves computing a quantity called the ``topological entropy'' which directly measures the quantum dimension D = \\sum_i d^2_i.
Carbon nanotubes as tips for atomic force microscopy
Institute of Scientific and Technical Information of China (English)
国立秋; 徐宗伟; 赵铁强; 赵清亮; 张飞虎; 董申
2004-01-01
Ordinary AFM probes' characters prevent the AFM' s application in various scopes. Carbon nanotubes represent ideal AFM probe materials for their higher aspect ratio, larger Young' s modulus, unique chemical structure, and well-defined electronic property. Carbon nanotube AFM probes are obtained by using a new method of attaching carbon nanotubes to the end of ordinary AFM probes, and are then used for doing AFM experiments. These experiments indicated that carbon nanotube probes have higher elastic deformation, higher resolution and higher durability. And it was also found that carbon nanotube probes can accurately reflect the morphology of deep narrow gaps, while ordinary probes can not reflect.
Reduced M(atrix) theory models: ground state solutions
López, J L
2015-01-01
We propose a method to find exact ground state solutions to reduced models of the SU($N$) invariant matrix model arising from the quantization of the 11-dimensional supermembrane action in the light-cone gauge. We illustrate the method by applying it to lower dimensional toy models and for the SU(2) group. This approach could, in principle, be used to find ground state solutions to the complete 9-dimensional model and for any SU($N$) group. The Hamiltonian, the supercharges and the constraints related to the SU($2$) symmetry are built from operators that generate a multicomponent spinorial wave function. The procedure is based on representing the fermionic degrees of freedom by means of Dirac-like gamma matrices, as was already done in the first proposal of supersymmetric (SUSY) quantum cosmology. We exhibit a relation between these finite $N$ matrix theory ground state solutions and SUSY quantum cosmology wave functions giving a possible physical significance of the theory even for finite $N$.
Striped spin liquid crystal ground state instability of kagome antiferromagnets.
Clark, Bryan K; Kinder, Jesse M; Neuscamman, Eric; Chan, Garnet Kin-Lic; Lawler, Michael J
2013-11-01
The Dirac spin liquid ground state of the spin 1/2 Heisenberg kagome antiferromagnet has potential instabilities. This has been suggested as the reason why it does not emerge as the ground state in large-scale numerical calculations. However, previous attempts to observe these instabilities have failed. We report on the discovery of a projected BCS state with lower energy than the projected Dirac spin liquid state which provides new insight into the stability of the ground state of the kagome antiferromagnet. The new state has three remarkable features. First, it breaks spatial symmetry in an unusual way that may leave spinons deconfined along one direction. Second, it breaks the U(1) gauge symmetry down to Z(2). Third, it has the spatial symmetry of a previously proposed "monopole" suggesting that it is an instability of the Dirac spin liquid. The state described herein also shares a remarkable similarity to the distortion of the kagome lattice observed at low Zn concentrations in Zn-paratacamite and in recently grown single crystals of volborthite suggesting it may already be realized in these materials.
Mixed configuration ground state in iron(II) phthalocyanine
Energy Technology Data Exchange (ETDEWEB)
Fernandez-Rodriguez, Javier; Toby, Brian; van Veenendaal, Michel
2015-06-23
We calculate the angular dependence of the x-ray linear and circular dichroism at the L2,3 edges of α-Fe(II) Phthalocyanine (FePc) thin films using a ligand-field model with full configuration interaction. We find the best agreement with the experimental spectra for a mixed ground state of 3E (a2 e3b1 ) and 3B (a1 e4b1 ) g 1g g 2g 2g 1g g 2g with the two configurations coupled by the spin-orbit interaction. The 3Eg(b) and 3B2g states have easy-axis and easy-plane anisotropies, respectively. Our model accounts for an easy-plane magnetic anisotropy and the measured magnitudes of the in-plane orbital and spin moments. The proximity in energy of the two configurations allows a switching of the magnetic anisotropy from easy plane to easy axis with a small change in the crystal field, as recently observed for FePc adsorbed on an oxidized Cu surface. We also discuss the possibility of a quintet ground state (5A1g is 250 meV above the ground state) with planar anisotropy by manipulation of the Fe-C bond length by depositing the complex on a substrate that is subjected to a mechanical strain.
Alternative ground states enable pathway switching in biological electron transfer
Abriata, Luciano A.; Álvarez-Paggi, Damián; Ledesma, Gabriela N.; Blackburn, Ninian J.; Vila, Alejandro J.; Murgida, Daniel H.
2012-01-01
Electron transfer is the simplest chemical reaction and constitutes the basis of a large variety of biological processes, such as photosynthesis and cellular respiration. Nature has evolved specific proteins and cofactors for these functions. The mechanisms optimizing biological electron transfer have been matter of intense debate, such as the role of the protein milieu between donor and acceptor sites. Here we propose a mechanism regulating long-range electron transfer in proteins. Specifically, we report a spectroscopic, electrochemical, and theoretical study on WT and single-mutant CuA redox centers from Thermus thermophilus, which shows that thermal fluctuations may populate two alternative ground-state electronic wave functions optimized for electron entry and exit, respectively, through two different and nearly perpendicular pathways. These findings suggest a unique role for alternative or “invisible” electronic ground states in directional electron transfer. Moreover, it is shown that this energy gap and, therefore, the equilibrium between ground states can be fine-tuned by minor perturbations, suggesting alternative ways through which protein–protein interactions and membrane potential may optimize and regulate electron–proton energy transduction. PMID:23054836
Jensen, Benjamin D.; Wise, Kristopher E.; Odegard, Gregory M.
2015-01-01
The fracture of carbon materials is a complex process, the understanding of which is critical to the development of next generation high performance materials. While quantum mechanical (QM) calculations are the most accurate way to model fracture, the fracture behavior of many carbon-based composite engineering materials, such as carbon nanotube (CNT) composites, is a multi-scale process that occurs on time and length scales beyond the practical limitations of QM methods. The Reax Force Field (ReaxFF) is capable of predicting mechanical properties involving strong deformation, bond breaking and bond formation in the classical molecular dynamics framework. This has been achieved by adding to the potential energy function a bond-order term that varies continuously with distance. The use of an empirical bond order potential, such as ReaxFF, enables the simulation of failure in molecular systems that are several orders of magnitude larger than would be possible in QM techniques. In this work, the fracture behavior of an amorphous carbon (AC) matrix reinforced with CNTs was modeled using molecular dynamics with the ReaxFF reactive forcefield. Care was taken to select the appropriate simulation parameters, which can be different from those required when using traditional fixed-bond force fields. The effect of CNT arrangement was investigated with three systems: a single-wall nanotube (SWNT) array, a multi-wall nanotube (MWNT) array, and a SWNT bundle system. For each arrangement, covalent bonds are added between the CNTs and AC, with crosslink fractions ranging from 0-25% of the interfacial CNT atoms. The SWNT and MWNT array systems represent ideal cases with evenly spaced CNTs; the SWNT bundle system represents a more realistic case because, in practice, van der Waals interactions lead to the agglomeration of CNTs into bundles. The simulation results will serve as guidance in setting experimental processing conditions to optimize the mechanical properties of CNT
Cong, Chunxiao
2013-02-01
In-plane and out-of-plane arrangements of carbon atoms in graphene layers play critical roles in the fundamental physics and practical applications of these novel two-dimensional materials. Here, we report initial results on the edge/crystal orientations and stacking orders of bi-and tri-layer graphene (BLG and TLG) from Raman spectroscopy and transmission electron microscopy (TEM) experiments performed on the same sample. We introduce a new method of transferring graphene flakes onto a normal TEM grid. Using this novel method, we probed the BLG and TLG flakes that had been previously investigated by Raman scattering with high-resolution (atomic) TEM.
Energy Technology Data Exchange (ETDEWEB)
Christiansen, P.A.; Pitzer, K.S.
1980-07-01
The dissociation curve for the ground state of TlH was computed using a relativistic {omega}-{omega} coupling formalism. The relativistic effects represented by the Dirac equation were introduced using effective potentials generated from atomic Dirac-Fock wave functions using a generalization of the improved effective potential formulation of Christiansen, Lee, and Pitzer. The multiconfiguration SCF treatment used is a generalization of the two-component molecular spinor formalism of Lee, Ermler, and Pitzer. Using a five configuration wave function we were able to obtain approximately 85% of the experimental dissociation energy. Our computations indicate that the bond is principally sigma in form, despite the large spin-orbit splitting in atomic thallium. Furthermore the bond appears to be slightly ionic (Tl{sup +}H{sup -}) with about 0.3 extra electron charge on the hydrogen.
Unexpected Huge Dimerization Ratio in One-Dimensional Carbon Atomic Chains.
Lin, Yung-Chang; Morishita, Shigeyuki; Koshino, Masanori; Yeh, Chao-Hui; Teng, Po-Yuan; Chiu, Po-Wen; Sawada, Hidetaka; Suenaga, Kazutomo
2017-01-11
Peierls theory predicted atomic distortion in one-dimensional (1D) crystal due to its intrinsic instability in 1930. Free-standing carbon atomic chains created in situ in transmission electron microscope (TEM)1-3 are an ideal example to experimentally observe the dimerization behavior of carbon atomic chain within a finite length. We report here a surprisingly huge distortion found in the free-standing carbon atomic chains at 773 K, which is 10 times larger than the value expected in the system. Such an abnormally distorted phase only dominates at the elevated temperatures, while two distinct phases, distorted and undistorted, coexist at lower or ambient temperatures. Atom-by-atom spectroscopy indeed shows considerable variations in the carbon 1s spectra at each atomic site but commonly observes a slightly downshifted π* peak, which proves its sp(1) bonding feature. These results suggest that the simple model, relaxed and straight, is not fully adequate to describe the realistic 1D structure, which is extremely sensitive to perturbations such as external force or boundary conditions.
Energy Technology Data Exchange (ETDEWEB)
Ng, T.Y.; Ren, Y.X. [School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore); Liew, K.M. [Department of Building and Construction, City University of Hong Kong, Tat Chee Avenue, Kowloon (China)
2010-05-15
In the present work, we present a systematic analysis of the chemisorption process pathway of hydrogen atoms onto the exterior wall of (5,5) carbon nanotubes using the ONIOM2 (B3LYP(6-31+G(d,p):UFF)) scheme, and we avoid the gross assumption of fixing any of the carbon atoms during the simulation. It is shown that the adsorption of hydrogen atoms onto the sidewall of CNTs are energetically favorable and the most stable state is to form two H-C {sigma}-bonds while the original {sigma}-bond between the carbon atoms is totally severed. In particular, we examined the molecular thermodynamics properties for the reaction at a range of temperatures from 77 K to 1000 K, and the results suggests that the reaction is possible at ambient temperature, but it is less favorable than that at lower temperatures. (author)
Büschleb, Martin; Dorich, Stéphane; Hanessian, Stephen; Tao, Daniel; Schenthal, Kyle B; Overman, Larry E
2016-03-18
Strategies for the total synthesis of complex natural products that contain two or more contiguous stereogenic quaternary carbon atoms in their intricate structures are reviewed with 12 representative examples. Emphasis has been put on methods to create quaternary carbon stereocenters, including syntheses of the same natural product by different groups, thereby showcasing the diversity of thought and individual creativity. A compendium of selected natural products containing two or more contiguous stereogenic quaternary carbon atoms and key reactions in their total or partial syntheses is provided in the Supporting Information.
Influence of Intertube Additional Atoms on Sliding Behaviors of Double-Walled Carbon Nanotube
Institute of Scientific and Technical Information of China (English)
宋海洋; 耿淑芳; 查新未; 孙建
2012-01-01
The effects of intertube additional atoms on （DWCNTs） are investigated using molecular dynamics （MD） the sliding behaviors of double-walled carbon nanotubes simulation method. The interaction between carbon atoms is modeled using the second-generation reactive empirical bond-order potential coupled with the Lennard-Jones potential. The simulations indicate that intertube additional atoms of DWCNT can significantly enhance the load transfer between neighboring tubes of DWCNT. The improvement in load transfer is guaranteed by the addition of intertube atoms which are covalently bonded to the inner and outer tubes of DWCNT. The results also show that the sliding behaviors of DWCNT are strongly dependent of additional atom numbers. The results presented here demonstrate that the superior mechanical properties of DWCNT can be realized by controlling intertube coupling. The general conclusions derived from this work may be of importance in devising high-performance CNT composites.
Metal-carbon clusters: The origin of the delayed atomic ion
Davis, K. M.; Peppernick, S. J.; Castleman, A. W.
2006-04-01
Studies of the emission of electrons from excited metal-carbon cluster systems that include the Met-Car (M8C12, where M is Ti, Zr, and V) also have revealed the evolution of a delayed atomic ion. The source of the delayed atomic ion, which involves the emission of ionized atoms on the microsecond time scale, is the focus of this investigation. By studying the delayed ionization of mixed zirconium and titanium carbon complexes produced in a laser vaporization source coupled to a time-of-flight mass spectrometer, for the first time both the zirconium and titanium delayed atomic ions were observed to be emitted in the same experiment. These studies allowed a determination that the source of the delayed atomic ion is an excited metal dicarbide. A plausible mechanism involving the excitation of a high Rydberg state of the metal dicarbide prior to an excited ion pair separation is proposed.
Inelastic processes in atomic collisions involving ground state and laser-prepared atoms
Planje, Willem Gilles
2001-01-01
In dit proefschrift worden experimenten beschreven waarbij ionen of atomen met een bepaalde snelheid op een ensemble van doelwitatomen worden gericht. Wanneer twee deeltjes elkaar voldoende genaderd hebben, vindt er wissel- werking plaats waarbij allerlei processen kunnen optreden. Deze processen re
Theoretical study of the ground-state structures and properties of niobium hydrides under pressure
Gao, Guoying; Hoffmann, Roald; Ashcroft, N. W.; Liu, Hanyu; Bergara, Aitor; Ma, Yanming
2013-11-01
As part of a search for enhanced superconductivity, we explore theoretically the ground-state structures and properties of some hydrides of niobium over a range of pressures and particularly those with significant hydrogen content. A primary motivation originates with the observation that under normal conditions niobium is the element with the highest superconducting transition temperature (Tc), and moreover some of its compounds are metals again with very high Tc's. Accordingly, combinations of niobium with hydrogen, with its high dynamic energy scale, are also of considerable interest. This is reinforced further by the suggestion that close to its insulator-metal transition, hydrogen may be induced to enter the metallic state somewhat prematurely by the addition of a relatively small concentration of a suitable transition metal. Here, the methods used correctly reproduce some ground-state structures of niobium hydrides at even higher concentrations of niobium. Interestingly, the particular stoichiometries represented by NbH4 and NbH6 are stabilized at fairly low pressures when proton zero-point energies are included. While no paired H2 units are found in any of the hydrides we have studied up to 400 GPa, we do find complex and interesting networks of hydrogens around the niobiums in high-pressure NbH6. The Nb-Nb separations in NbHn are consistently larger than those found in Nb metal at the respective pressures. The structures found in the ground states of the high hydrides, many of them metallic, suggest that the coordination number of hydrogens around each niobium atom grows approximately as 4n in NbHn (n = 1-4), and is as high as 20 in NbH6. NbH4 is found to be a plausible candidate to become a superconductor at high pressure, with an estimated Tc ˜ 38 K at 300 GPa.
Study on nitrogen doped carbon atom chains with negative differential resistance effect
Shen, Ji-Mei; Liu, Jing; Min, Yi; Zhou, Li-Ping
2016-05-01
Recent calculations (Mahmoud and Lugli, 2013, [21]) of gold leads sandwiching carbon chains which are separated by diphenyl-dimethyl demonstrated that the negative differential resistance (NDR) effect appears only for ;odd; numbers of carbon atoms. In this paper, according to a first-principles study based on non-equilibrium Green's function combining density functional theory, we find that the NDR effect appears both for ;odd; and for ;even; numbers of carbon atoms when the chains are doped by nitrogen atom. Our calculations remove the restriction of ;odd/even; chains for the NDR effect, which may promise the potential applications of carbon chains in the nano-scale or molecular devices in the future.
Atomic Layer Deposition on Carbon Nanotubes and their Assemblies
Stano, Kelly Lynn
Global issues related to energy and the environment have motivated development of advanced material solutions outside of traditional metals ceramics, and polymers. Taking inspiration from composites, where the combination of two or more materials often yields superior properties, the field of organic-inorganic hybrids has recently emerged. Carbon nanotube (CNT)-inorganic hybrids have drawn widespread and increasing interest in recent years due to their multifunctionality and potential impact across several technologically important application areas. Before the impacts of CNT-inorganic hybrids can be realized however, processing techniques must be developed for their scalable production. Optimization in chemical vapor deposition (CVD) methods for synthesis of CNTs and vertically aligned CNT arrays has created production routes both high throughput and economically feasible. Additionally, control of CVD parameters has allowed for growth of CNT arrays that are able to be drawn into aligned sheets and further processed to form a variety of aligned 1, 2, and 3-dimensional bulk assemblies including ribbons, yarns, and foams. To date, there have only been a few studies on utilizing these bulk assemblies for the production of CNT-inorganic hybrids. Wet chemical methods traditionally used for fabricating CNT-inorganic hybrids are largely incompatible with CNT assemblies, since wetting and drying the delicate structures with solvents can destroy their structure. It is therefore necessary to investigate alternative processing strategies in order to advance the field of CNT-inorganic hybrids. In this dissertation, atomic layer deposition (ALD) is evaluated as a synthetic route for the production of large-scale CNT-metal oxide hybrids as well as pure metal oxide architectures utilizing CNT arrays, ribbons, and ultralow density foams as deposition templates. Nucleation and growth behavior of alumina was evaluated as a function of CNT surface chemistry. While highly graphitic
Energy Technology Data Exchange (ETDEWEB)
Moribayashi, Kengo; Sasaki, Akira; Tajima, Toshiki [Japan Atomic Energy Research Inst., Neyagawa, Osaka (Japan). Kansai Research Establishment
1998-07-01
An ultrafast inner-shell ionization process with X-ray emission stimulated by high-intensity short-pulse X-ray is studied. Carbon and sodium atoms are treated as target matter. It is shown that atomic processes of the target determine the necessary X-ray intensity for X-ray laser emission as well as the features of X-ray laser such as wavelength and duration time. The intensity also depends on the density of initial atoms. Furthermore, we show that as the intensity of X-ray source becomes high, the multi-inner-shell ionization predominates, leading to the formation of hollow atoms. As the density of hollow atoms is increased by the pumping X-ray power, the emission of X-rays is not only of significance for high brightness X-ray measurement but also is good for X-ray lasing. New classes of experiments of pump X-ray probe and X-ray laser are suggested. (author)
Ground State Correlations and the Multiconfiguration Mixing Method
Pillet, N; Van Giai, N; Berger, J F; Giai, Nguyen Van
2004-01-01
We study the convergence properties of a truncation scheme in describing the ground state properties of a many-particle system of fermions. The model wave function is built within a multiconfiguration mixing approach where the many-body wave function is described as a superposition of multiparticle-multihole configurations constructed upon a Slater determinant. The convergence properties of physical quantities such as correlation energies and single-particle occupation probabilities in terms of the increasing number of particle-hole configurations are investigated for the case of an exactly solvable pairing hamiltonian.
Ground-state spin of {sup 59}Mn
Energy Technology Data Exchange (ETDEWEB)
Oinonen, M.; Koester, U.; Aeystoe, J. [CERN, Geneva (Switzerland). EP Div.; Fedoseyev, V.; Mishin, V. [Rossijskaya Akademiya Nauk, Troitsk (Russian Federation). Inst. Spektroskopii; Huikari, J.; Jokinen, A.; Nieminen, A.; Peraejaervi, K. [Jyvaeskylae Univ. (Finland). Dept. of Physics; Knipper, A.; Walter, G. [Institute de Recherches Subatomiques, 67 - Strasbourg (France)
2001-02-01
Beta-decay of {sup 59}Mn has been studied at PSB-ISOLDE, CERN. The intense and pure Mn beam was produced using the Resonance Ionization Laser Ion Source (RILIS). Based on the measured {beta}-decay rates the ground-state spin and parity are proposed to be J{sup {pi}} = 5/2{sup -}. This result is consistent with the systematic trend of the odd-A Mn nuclei and extends the systematics one step further towards the neutron drip line. (orig.)
Triaxiality near the 110Ru ground state from Coulomb excitation
Doherty, D. T.; Allmond, J. M.; Janssens, R. V. F.; Korten, W.; Zhu, S.; Zielińska, M.; Radford, D. C.; Ayangeakaa, A. D.; Bucher, B.; Batchelder, J. C.; Beausang, C. W.; Campbell, C.; Carpenter, M. P.; Cline, D.; Crawford, H. L.; David, H. M.; Delaroche, J. P.; Dickerson, C.; Fallon, P.; Galindo-Uribarri, A.; Kondev, F. G.; Harker, J. L.; Hayes, A. B.; Hendricks, M.; Humby, P.; Girod, M.; Gross, C. J.; Klintefjord, M.; Kolos, K.; Lane, G. J.; Lauritsen, T.; Libert, J.; Macchiavelli, A. O.; Napiorkowski, P. J.; Padilla-Rodal, E.; Pardo, R. C.; Reviol, W.; Sarantites, D. G.; Savard, G.; Seweryniak, D.; Srebrny, J.; Varner, R.; Vondrasek, R.; Wiens, A.; Wilson, E.; Wood, J. L.; Wu, C. Y.
2017-03-01
A multi-step Coulomb excitation measurement with the GRETINA and CHICO2 detector arrays was carried out with a 430-MeV beam of the neutron-rich 110Ru (t1/2 = 12 s) isotope produced at the CARIBU facility. This represents the first successful measurement following the post-acceleration of an unstable isotope of a refractory element. The reduced transition probabilities obtained for levels near the ground state provide strong evidence for a triaxial shape; a conclusion confirmed by comparisons with the results of beyond-mean-field and triaxial rotor model calculations.
Evidence for the ground-state resonance of 26O
Lunderberg, E; Kohley, Z; Attanayake, H; Baumann, T; Bazin, D; Christian, G; Divaratne, D; Grimes, S M; Haagsma, A; Finck, J E; Frank, N; Luther, B; Mosby, S; Nagy, T; Peaslee, G F; Schiller, A; Snyder, J; Spyrou, A; Strongman, M J; Thoennessen, M
2012-01-01
Evidence for the ground state of the neutron-unbound nucleus 26O was observed for the first time in the single proton-knockout reaction from a 82 MeV/u 27F beam. Neutrons were measured in coincidence with 24O fragments. 26O was determined to be unbound by 150+50-150 keV from the observation of low-energy neutrons. This result agrees with recent shell model calculations based on microscopic two- and three-nucleon forces.
First Observation of Ground State Dineutron Decay: Be16
Spyrou, A.; Kohley, Z.; Baumann, T.; Bazin, D.; Brown, B. A.; Christian, G.; Deyoung, P. A.; Finck, J. E.; Frank, N.; Lunderberg, E.; Mosby, S.; Peters, W. A.; Schiller, A.; Smith, J. K.; Snyder, J.; Strongman, M. J.; Thoennessen, M.; Volya, A.
2012-03-01
We report on the first observation of dineutron emission in the decay of Be16. A single-proton knockout reaction from a 53MeV/u B17 beam was used to populate the ground state of Be16. Be16 is bound with respect to the emission of one neutron and unbound to two-neutron emission. The dineutron character of the decay is evidenced by a small emission angle between the two neutrons. The two-neutron separation energy of Be16 was measured to be 1.35(10) MeV, in good agreement with shell model calculations, using standard interactions for this mass region.
Ground state of a confined Yukawa plasma including correlation effects
Henning, C; Filinov, A; Piel, A; Bonitz, M
2007-01-01
The ground state of an externally confined one-component Yukawa plasma is derived analytically using the local density approximation (LDA). In particular, the radial density profile is computed. The results are compared with the recently obtained mean-field (MF) density profile \\cite{henning.pre06}. While the MF results are more accurate for weak screening, LDA with correlations included yields the proper description for large screening. By comparison with first-principle simulations for three-dimensional spherical Yukawa crystals we demonstrate that both approximations complement each other. Together they accurately describe the density profile in the full range of screening parameters.
Fate of the Superconducting Ground State on the Moyal Plane
Basu, Prasad; Vaidya, Sachindeo
2009-01-01
It is known that Berry curvature of the band structure of certain crystals can lead to effective noncommutativity between spatial coordinates. Using the techniques of twisted quantum field theory, we investigate the question of the formation of a paired state of twisted fermions in such a system. We find that to leading order in the noncommutativity parameter, the gap between the non-interacting ground state and the paired state is {\\it smaller} compared to its commutative counterpart. This suggests that BCS type superconductivity, if present in such systems, is more fragile and easier to disrupt.
Tetraphenylhexaazaanthracenes: 16π Weakly Antiaromatic Species with Singlet Ground States.
Constantinides, Christos P; Zissimou, Georgia A; Berezin, Andrey A; Ioannou, Theodosia A; Manoli, Maria; Tsokkou, Demetra; Theodorou, Eleni; Hayes, Sophia C; Koutentis, Panayiotis A
2015-08-21
Tetraphenylhexaazaanthracene, TPHA-1, is a fluorescent zwitterionic biscyanine with a closed-shell singlet ground state. TPHA-1 overcomes its weak 16π antiaromaticity by partitioning its π system into 6π positive and 10π negative cyanines. The synthesis of TPHA-1 is low yielding and accompanied by two analogous TPHA isomers: the deep red, non-charge-separated, quinoidal TPHA-2, and the deep green TPHA-3 that partitions into two equal but oppositely charged 8π cyanines. The three TPHA isomers are compared.
Ground state hyperfine splitting of high Z hydrogenlike ions
Shabaev, V M; Kühl, T; Artemiev, A N; Yerokhin, V A
1997-01-01
The ground state hyperfine splitting values of high Z hydrogenlike ions are calculated. The relativistic, nuclear and QED corrections are taken into account. The nuclear magnetization distribution correction (the Bohr-Weisskopf effect) is evaluated within the single particle model with the g_{S}-factor chosen to yield the observed nuclear moment. An additional contribution caused by the nuclear spin-orbit interaction is included in the calculation of the Bohr-Weisskopf effect. It is found that the theoretical value of the wavelength of the transition between the hyperfine splitting components in ^{165}Ho^{66+} is in good agreement with experiment.
Analytical Potential Energy Function for the Ground State X1∑+ of Lanthanum Monofluoride
Institute of Scientific and Technical Information of China (English)
CHEN Lin-Hong; SHANG Ren-Cheng
2003-01-01
The equilibrium geometry, harmonic frequency and bond dissociation energy of lanthanum monofluoride have been calculated using Density-Functional Theory (DFT), post-HF methods MP2 and CCSD(T) with the energyconsistent relativistic effective core potentials. The possible electronic state and reasonable dissociation limit of the ground state of LaF are determined based on atomic and molecular reaction statics. Potential energy curve scans for the ground state X 1∑+ have been performed at B3LYP and CCSD(T) levels, due to their better results of harmonic frequency and bond dissociation energy. We find that the potential energy calculated with CCSD(T) is about 0.6 eV larger than the bond dissociation energy, when the internuclear distance is as large as 0.8 nm. The problem that single-reference ab initio methods do not meet dissociation limit during calculations of lanthanide heavy-metal elements is analyzed. We propose the calculation scheme to derive the analytical Murrell-Sorbie potential energy function. Vibrotational spectroscopic constants Be, ωe, ωeχe, αe, βe, De and He obtained by the standard Dunham treatment coincide well with the results of rotational analyses on spectroscopic experiments.
Ground-state properties of two-dimensional quantum fluid helium and hydrogen mixtures
Um, C I; Oh, H G
1998-01-01
Using a variational Jastrow wavefunction extended to include a three-body correlation function and a hypernetted chain scheme with the contributions of elementary diagrams, we analyze the ground-state energies and the structural properties of two-dimensional H- sup 4 He and H sub 2 - sup 4 He mixtures. The mixtures are in equilibrium at a lower density compared to a pure sup 4 He system because of the large zero-point energies of the hydrogen atom and molecule. We evaluate the lowering of the ground-state energies as a function of the impurity concentration and total density of mixtures. Comparing the result with boson sup 3 He- sup 4 He mixtures, we show that the shifts of energy mainly come from the difference of the zero-point energies of the impurities rather than from the interatomic potentials.We also analyze the enthalpies to study the miscibility and conclude that boson-boson mixtures are completely phase separated in their equilibria.
Laboratory rotational ground state transitions of NH$_3$D$^+$ and CF$^+$
Stoffels, Alexander; Schlemmer, Stephan; Brünken, Sandra
2016-01-01
Aims. This paper reports accurate laboratory frequencies of the rotational ground state transitions of two astronomically relevant molecular ions, NH3D+ and CF+. Methods. Spectra in the millimeter-wave band were recorded by the method of rotational state-selective attachment of He-atoms to the molecular ions stored and cooled in a cryogenic ion trap held at 4 K. The lowest rotational transition in the A state (ortho state) of NH$_3$D$^+$ ($J_K = 1_0 - 0_0$), and the two hyperfine components of the ground state transition of CF$^+$($J = 1 - 0$) were measured with a relative precision better than $10^{-7}$. Results. For both target ions the experimental transition frequencies agree with recent observations of the same lines in different astronomical environments. In the case of NH$_3$D$^+$ the high-accuracy laboratory measurements lend support to its tentative identification in the interstellar medium. For CF$^+$ the experimentally determined hyperfine splitting confirms previous quantum-chemical calculations a...
Institute of Scientific and Technical Information of China (English)
刘洪毓
2007-01-01
Atoms(原子)are all around us.They are something like the bricks (砖块)of which everything is made. The size of an atom is very,very small.In just one grain of salt are held millions of atoms. Atoms are very important.The way one object acts depends on what
Uniqueness of ground states of some coupled nonlinear Schrodinger systems and their application
MA,LI; Lin ZHAO
2007-01-01
We establish the uniqueness of ground states of some coupled nonlinear Schrodinger systems in the whole space. We firstly use Schwartz symmetrization to obtain the existence of ground states for a more general case. To prove the uniqueness of ground states, we use the radial symmetry of the ground states to transform the systems into an ordinary differential system, and then we use the integral forms of the system. More interestingly, as an application of our uniqueness results, we derive a s...
Choi, J
2016-01-01
We report our detailed analysis of a table-top system for the measurement of the weak-force-induced electric dipole moment of a ground state hyperfine transition carried out in an atomic beam geometry. We describe an experimental configuration of conductors for application of orthogonal r.f. and static electric fields, with cavity enhancement of the r.f. field amplitude, that allows confinement of the r.f. field to a region in which the static fields are uniform and well-characterized. We carry out detailed numerical simulations of the field modes, and analyze the expected magnitude of statistical and systematic limits to the measurement of this transition amplitude in atomic cesium. The combination of an atomic beam with this configuration leads to strong suppression of magnetic dipole contributions to the atomic signal. The application of this technique to the measurement of extremely weak transition amplitudes in other atomic systems, especially alkali metals, seems very feasible.
Ground-state electronic structure of actinide monocarbides and mononitrides
DEFF Research Database (Denmark)
Petit, Leon; Svane, Axel; Szotek, Z.
2009-01-01
The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of the actinide ions in the actinide monocarbides, AC (A=U,Np,Pu,Am,Cm), and the actinide mononitrides, AN. The electronic structure is characterized by a gradually...... increasing degree of f electron localization from U to Cm, with the tendency toward localization being slightly stronger in the (more ionic) nitrides compared to the (more covalent) carbides. The itinerant band picture is found to be adequate for UC and acceptable for UN, while a more complex manifold...... of competing localized and delocalized f-electron configurations underlies the ground states of NpC, PuC, AmC, NpN, and PuN. The fully localized 5f-electron configuration is realized in CmC (f7), CmN (f7), and AmN (f6). The observed sudden increase in lattice parameter from PuN to AmN is found to be related...
Au42: A possible ground-state noble metallic nanotube
Wang, Jing; Ning, Hua; Ma, Qing-Min; Liu, Ying; Li, You-Cheng
2008-10-01
A large hollow tubelike Au42 is predicted as a new ground-state configuration based on the scalar relativistic density functional theory. The shape of this new Au42 cluster is similar to a (5,5) single-wall gold nanotube, the two ends of which are capped by half of a fullerenelike Au32. In the same way, a series of Aun (n =37,42,47,52,57,62,67,72,…, Δn =5) tubelike structures has been constructed. The highest occupied molecular orbital-lowest unoccupied molecular orbital gaps suggested a significant semiconductor-conductor alternation in n ɛ[32,47]. Similar to the predictions and speculation of Daedalus [D. E. H. Jones, New Sci. 32, 245 (1966); E. Osawa, Superaromaticity (Kagaku, Kyoto, 1970), Vol. 25, pp. 854-863; Z. Yoshida and E. Osawa, Aromaticity Chemical Monograph (Kagaku Dojin, Kyoto, Japan, 1971), Vol. 22, pp. 174-176; D. A. Bochvar and E. G. Gal'pern, Dokl. Akad. Nauk SSSR 209, 610 (1973)], here a large hollow ground-state gold nanotube was predicted theoretically.
Ground states of fermionic lattice Hamiltonians with permutation symmetry
Kraus, Christina V.; Lewenstein, Maciej; Cirac, J. Ignacio
2013-08-01
We study the ground states of lattice Hamiltonians that are invariant under permutations, in the limit where the number of lattice sites N→∞. For spin systems, these are product states, a fact that follows directly from the quantum de Finetti theorem. For fermionic systems, however, the problem is very different, since mode operators acting on different sites do not commute, but anticommute. We construct a family of fermionic states, F, from which such ground states can be easily computed. They are characterized by few parameters whose number only depends on M, the number of modes per lattice site. We also give an explicit construction for M=1,2. In the first case, F is contained in the set of Gaussian states, whereas in the second it is not. Inspired by that construction, we build a set of fermionic variational wave functions, and apply it to the Fermi-Hubbard model in two spatial dimensions, obtaining results that go beyond the generalized Hartree-Fock theory.
Spatial competition of the ground states in 1111 iron pnictides
Lang, G.; Veyrat, L.; Gräfe, U.; Hammerath, F.; Paar, D.; Behr, G.; Wurmehl, S.; Grafe, H.-J.
2016-07-01
Using nuclear quadrupole resonance, the phase diagram of 1111 R FeAsO1 -xFx (R =La , Ce, Sm) iron pnictides is constructed as a function of the local charge distribution in the paramagnetic state, which features low-doping-like (LD-like) and high-doping-like (HD-like) regions. Compounds based on magnetic rare earths (Ce, Sm) display a unified behavior, and comparison with La-based compounds reveals the detrimental role of static iron 3 d magnetism on superconductivity, as well as a qualitatively different evolution of the latter at high doping. It is found that the LD-like regions fully account for the orthorhombicity of the system, and are thus the origin of any static iron magnetism. Orthorhombicity and static magnetism are not hindered by superconductivity but limited by dilution effects, in agreement with two-dimensional (2D) (respectively three-dimensional) nearest-neighbor square lattice site percolation when the rare earth is nonmagnetic (respectively magnetic). The LD-like regions are not intrinsically supportive of superconductivity, contrary to the HD-like regions, as evidenced by the well-defined Uemura relation between the superconducting transition temperature and the superfluid density when accounting for the proximity effect. This leads us to propose a complete description of the interplay of ground states in 1111 pnictides, where nanoscopic regions compete to establish the ground state through suppression of superconductivity by static magnetism, and extension of superconductivity by proximity effect.
On the nature of the oligoacene ground state
Hachmann, Johannes; Dorando, Jonathan; Aviles, Michael; Kin-Lic Chan, Garnet
2007-03-01
The nature of the oligoacene ground state - its spin, singlet-triplet gap, and diradical character as a function of chain-length - is a question of ongoing theoretical and experimental interest with notable technological implications. Previous computational studies have given inconclusive answers to this challenging electronic structure problem (see e.g. [1]). In the present study we exploit the capabilities of the local ab initio Density Matrix Renormalization Group (DMRG) [2], which allows the numerically exact (FCI) solution of the Schr"odinger equation in a chosen 1-particle basis and active space for quasi-one-dimensional systems. We compute the singlet-triplet gap from first principles as a function of system length ranging from naphthalene to tetradecacene, correlating the full π-space (i.e. up to 58 electrons in 58 orbitals) and converging the results to a few μEh accuracy [3]. In order to study the diradical nature of the oligoacene ground state we calculate expectation values over different diradical occupation and pair-correlation operators. Furthermore we study the natural orbitals and their occupation. [1] Bendikov, Duong, Starkey, Houk, Carter, Wudl, JACS 126 (2004), 7416. [2] Hachmann, Cardoen, Chan, JCP 125 (2006), 144101. [3] Hachmann, Dorando, Avil'es, Chan, in preparation.
Ground state energies from converging and diverging power series expansions
Lisowski, C.; Norris, S.; Pelphrey, R.; Stefanovich, E.; Su, Q.; Grobe, R.
2016-10-01
It is often assumed that bound states of quantum mechanical systems are intrinsically non-perturbative in nature and therefore any power series expansion methods should be inapplicable to predict the energies for attractive potentials. However, if the spatial domain of the Schrödinger Hamiltonian for attractive one-dimensional potentials is confined to a finite length L, the usual Rayleigh-Schrödinger perturbation theory can converge rapidly and is perfectly accurate in the weak-binding region where the ground state's spatial extension is comparable to L. Once the binding strength is so strong that the ground state's extension is less than L, the power expansion becomes divergent, consistent with the expectation that bound states are non-perturbative. However, we propose a new truncated Borel-like summation technique that can recover the bound state energy from the diverging sum. We also show that perturbation theory becomes divergent in the vicinity of an avoided-level crossing. Here the same numerical summation technique can be applied to reproduce the energies from the diverging perturbative sums.
Weighing a single atom using a coupled plasmon–carbon nanotube system
Directory of Open Access Journals (Sweden)
Jin-Jin Li and Ka-Di Zhu
2012-01-01
Full Text Available We propose an optical weighing technique with a sensitivity down to a single atom, using a surface plasmon and a doubly clamped carbon nanotube resonator. The mass of a single atom is determined via the vibrational frequency shift of the carbon nanotube while the atom attaches to the nanotube surface. Owing to the ultralight mass and high quality factor of the carbon nanotube, and the spectral enhancement by the use of surface plasmon, this method results in a narrow linewidth (kHz and high sensitivity (2.3×10−28 Hzcenterdot g−1, which is five orders of magnitude more sensitive than traditional electrical mass detection techniques.
Synthesis of novel amorphous calcium carbonate by sono atomization for reactive mixing.
Kojima, Yoshiyuki; Kanai, Makoto; Nishimiya, Nobuyuki
2012-03-01
Droplets of several micrometers in size can be formed in aqueous solution by atomization under ultrasonic irradiation at 2 MHz. This phenomenon, known as atomization, is capable of forming fine droplets for use as a reaction field. This synthetic method is called SARM (sono atomization for reactive mixing). This paper reports on the synthesis of a novel amorphous calcium carbonate formed by SARM. The amorphous calcium carbonate, obtained at a solution concentration of 0.8 mol/dm(3), had a specific surface area of 65 m(2)/g and a composition of CaCO(3)•0.5H(2)O as determined using thermogravimetric/differential thermal analysis (TG-DTA). Because the ACC had a lower hydrate composition than conventional amorphous calcium carbonate (ACC), the ACC synthesized in this paper was very stable at room temperature.
Ultra-Low-Temperature Reactions of Carbon Atoms with Hydrogen Molecules
Krasnokutski, S A; Renzler, M; Jäger, C; Henning, Th; Scheier, P
2016-01-01
The reactions of carbon atoms with dihydrogen have been investigated in liquid helium droplets at $T$ = 0.37 K. A calorimetric technique was applied to monitor the energy released in the reaction. The barrierless reaction between a single carbon atom and a single dihydrogen molecule was detected. Reactions between dihydrogen clusters and carbon atoms have been studied by high-resolution mass spectrometry. The formation of hydrocarbon cations of the type C$_m$H$_n^+$, with $m$ = 1-4 and $n$ = 1-15 was observed. With enhanced concentration of dihydrogen, the mass spectra demonstrated the main "magic" peak assigned to the CH$_5^+$ cation. A simple formation pathway and the high stability of this cation suggest its high abundance in the interstellar medium.
Liao, Quanwen; Liu, Zhichun; Liu, Wei
2016-01-01
Tailoring the thermal conductivity of polymers is central to enlarge their applications in the thermal management of flexible integrated circuits. Progress has been made over the past decade by fabricating materials with various nanostructures, but a clear relationship between various functional groups and thermal properties of polymers remains to be established. Here, we numerically study the thermal conductivity of single-stranded carbon-chain polymers with multiple substituents of hydrogen atoms through atomic mass modification. We find that their thermal conductivity can be tuned by atomic mass modifications as revealed through molecular dynamics simulations. The simulation results suggest that heavy homogeneous substituents do not assist heat transport and trace amounts of heavy substituents can in fact hinder heat transport substantially. Our analysis indicates that carbon chain has the biggest contribution (over 80%) to the thermal conduction in single-stranded carbon-chain polymers. We further demonst...
Integrating Carbon Nanotubes For Atomic Force Microscopy Imaging Applications
Ye, Qi; Cassell, Alan M.; Liu, Hongbing; Han, Jie; Meyyappan, Meyya
2004-01-01
Carbon nanotube (CNT) related nanostructures possess remarkable electrical, mechanical, and thermal properties. To produce these nanostructures for real world applications, a large-scale controlled growth of carbon nanotubes is crucial for the integration and fabrication of nanodevices and nanosensors. We have taken the approach of integrating nanopatterning and nanomaterials synthesis with traditional silicon micro fabrication techniques. This integration requires a catalyst or nanomaterial protection scheme. In this paper, we report our recent work on fabricating wafer-scale carbon nanotube AFM cantilever probe tips. We will address the design and fabrication considerations in detail, and present the preliminary scanning probe test results. This work may serve as an example of rational design, fabrication, and integration of nanomaterials for advanced nanodevice and nanosensor applications.
Directory of Open Access Journals (Sweden)
Yingfeng Li
2013-05-01
Full Text Available The ways in which carbon atoms coalesce over the steps on copper (111 surface are ascertained by density functional theory (DFT calculations in the context of chemical vapor deposition (CVD growth of graphene. Two strategies, (1 by putting carbon atoms on and under the steps separately and (2 by importing additional carbon atoms between the ones separated by the steps, have been attempted to investigate if an over-step coalescence of carbon atoms could take place. Based on analyses about the optimized configurations and adsorption energies of carbon atoms nearby the steps, as well as the energy evolution curve of the system throughout the geometry optimizations process, we determined the main way in which graphene grows over the steps continuously: the carbon atoms, adsorbed additionally on the locations between the already existing ones which are separated by the steps, link them (these carbon atoms separated by the steps together. The direct over-step coalescence of the carbon atoms separated by the steps is very difficult, although the energy barrier preventing their coalescence can be weakened by importing carbon atoms on and under the steps gradually. Our results imply potential applications in directing the fabrication of graphene with particular structure by controlling the surface topography of copper substrate.
van der Waals energy under strong atom-field coupling in doped carbon nanotubes
Bondarev, Igor; Lambin, Philippe
2004-01-01
Using a unified macroscopic QED formalism, we derive an integral equation for the van der Waals energy of a two-level atomic system near a carbon nanotube. The equation is valid for both strong and weak atom-vacuum-field coupling. By solving it numerically, we demonstrate the inapplicability of weak-coupling-based van der Waals interaction models in a close vicinity of the nanotube surface.
van der Waals energy under strong atom field coupling in doped carbon nanotubes
Bondarev, I. V.; Lambin, Ph.
2004-10-01
Using a unified macroscopic QED formalism, we derive an integral equation for the van der Waals energy of a two-level atomic system near a carbon nanotube. The equation is valid for both strong and weak atom-vacuum-field coupling. By solving it numerically, we demonstrate the inapplicability of weak-coupling-based van der Waals interaction models in a close vicinity of the nanotube surface.
Ground State Geometries of Polyacetylene Chains from Many-Particle Quantum Mechanics.
Barborini, Matteo; Guidoni, Leonardo
2015-09-08
Due to the crucial role played by electron correlation, the accurate determination of ground state geometries of π-conjugated molecules is still a challenge for many quantum chemistry methods. Because of the high parallelism of the algorithms and their explicit treatment of electron correlation effects, Quantum Monte Carlo calculations can offer an accurate and reliable description of the electronic states and of the geometries of such systems, competing with traditional quantum chemistry approaches. Here, we report the structural properties of polyacetylene chains H-(C₂H₂)(N)-H up to N = 12 acetylene units, by means of Variational Monte Carlo (VMC) calculations based on the multi-determinant Jastrow Antisymmetrized Geminal Power (JAGP) wave function. This compact ansatz can provide for such systems an accurate description of the dynamical electronic correlation as recently detailed for the 1,3-butadiene molecule [J. Chem. Theory Comput. 2015 11 (2), 508-517]. The calculated Bond Length Alternation (BLA), namely the difference between the single and double carbon bonds, extrapolates, for N → ∞, to a value of 0.0910(7) Å, compatible with the experimental data. An accurate analysis was able to distinguish between the influence of the multi-determinantal AGP expansion and of the Jastrow factor on the geometrical properties of the fragments. Our size-extensive and self-interaction-free results provide new and accurate ab initio references for the structures of the ground state of polyenes.
Institute of Scientific and Technical Information of China (English)
苏长荣; 李家明
2002-01-01
We present an optimum metallic-bond scheme to study the geometric structures of sodium clusters Nan (n≤15) systematically by combining the characteristics of metallic bonds and the first principle molecular dynamics simulation. The scheme provides an optimum way to examine almost all stable structures of sodium clusters and to determine their ground state structures. It is interesting to note that for the larger sodium clusters (13≤n≤15), there are some plane-like substructures on their surfaces, which resemble the fragments of the (110) plane with the highest atomic area density in the bulk bcc sodium crystal. We also propose a possible way to understand the formation of large icosahedral sodium clusters (1500＜n＜22000).
The ground state of the ${\\rm H}_3^+$ molecular ion: a physics behind
Turbiner, A V
2012-01-01
Five physics mechanisms of interaction leading to binding of the ${\\rm H}_3^+$ molecular ion are identified, realized in a form of variational trial functions and their respective total energies are calculated. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer (BO) ground state energy among (two-three-seven)-parametric trial functions being correspondingly, H$_2$-molecule plus proton (two variational parameters), H$_2^+$-ion plus H-atom (three variational parameters) and generalized Guillemin-Zener (seven variational parameters). These trial functions are chosen following a criterion of physical adequacy, they include the electronic correlation in the exponential form $\\sim\\exp{(\\gamma r_{12})}$, where $\\gamma$ is a variational parameter. Superpositions of two different mechanisms of binding are investigated and a particular one, which is a generalized Guillemin-Zener plus H$_2$-molecule plus proton (ten variational parameters), provides the total energy at the equili...
Yadav, Umesh K.
2017-07-01
Combined effects of correlated electron hopping, electron correlations and orbital magnetic field are studied on ground state properties of spinless Falicov-Kimball model (FKM). Results are obtained for finite size triangular lattice with periodic boundary conditions using numerical diagonalization and Monte-Carlo simulation techniques. It is found that the ground state configurations of electrons strongly depend on correlated electron hopping, onsite Coulomb interaction and orbital magnetic field. Several interesting configurations e.g. regular, segregated, axial and diagonal striped and hexagonal phases are found with change in correlated hopping and magnetic field. Study of density of states reveals that magnetic field induces a metal to insulator transition accompanied by segregated phase to an ordered phase. These results are applicable to the systems of recent interest like GdI2, NaTiO2 and MgV2O4 and can also be seen experimentally in cold atomic set up.
Atomic carbon chains as spin-transmitters: An ab initio transport study
DEFF Research Database (Denmark)
Fürst, Joachim Alexander; Brandbyge, Mads; Jauho, Antti-Pekka
2010-01-01
An atomic carbon chain joining two graphene flakes was recently realized in a ground-breaking experiment by Jin et al. (Phys. Rev. Lett., 102 (2009) 205501). We present ab initio results for the electron transport properties of such chains and demonstrate complete spin-polarization of the transmi......An atomic carbon chain joining two graphene flakes was recently realized in a ground-breaking experiment by Jin et al. (Phys. Rev. Lett., 102 (2009) 205501). We present ab initio results for the electron transport properties of such chains and demonstrate complete spin...
Borgardt, N. I.; Prihodko, A. S.; Seibt, M.
2016-12-01
The atomic structure of carbon materials is studied using the example of pyrocarbon and boronrich pyrocarbon by means of the method of reconstruction of the wave function in transmission electron microscopy. It is shown that the digital processing of the phase distributions of these functions allows us to find the average distance between the basal planes. Using the method of molecular dynamics for the formation of the test structures and obtaining for them the calculated phase distributions, the effect of depletion of the basal planes of the carbon atoms on the interplanar distance in the pyrocarbon materials is quantified.
Catalytic conversion of alcohols having at least three carbon atoms to hydrocarbon blendstock
Narula, Chaitanya K.; Davison, Brian H.
2015-11-13
A method for producing a hydrocarbon blendstock, the method comprising contacting at least one saturated acyclic alcohol having at least three and up to ten carbon atoms with a metal-loaded zeolite catalyst at a temperature of at least 100°C and up to 550°C, wherein the metal is a positively-charged metal ion, and the metal-loaded zeolite catalyst is catalytically active for converting the alcohol to the hydrocarbon blendstock, wherein the method directly produces a hydrocarbon blendstock having less than 1 vol % ethylene and at least 35 vol % of hydrocarbon compounds containing at least eight carbon atoms.
Fan, Lili; Liu, Peng Fei; Yan, Xuecheng; Gu, Lin; Yang, Zhen Zhong; Yang, Hua Gui; Qiu, Shilun; Yao, Xiangdong
2016-02-01
Hydrogen production through electrochemical process is at the heart of key renewable energy technologies including water splitting and hydrogen fuel cells. Despite tremendous efforts, exploring cheap, efficient and durable electrocatalysts for hydrogen evolution still remains as a great challenge. Here we synthesize a nickel-carbon-based catalyst, from carbonization of metal-organic frameworks, to replace currently best-known platinum-based materials for electrocatalytic hydrogen evolution. This nickel-carbon-based catalyst can be activated to obtain isolated nickel atoms on the graphitic carbon support when applying electrochemical potential, exhibiting highly efficient hydrogen evolution performance with high exchange current density of 1.2 mA cm-2 and impressive durability. This work may enable new opportunities for designing and tuning properties of electrocatalysts at atomic scale for large-scale water electrolysis.
Ground-state rotational constants of 12CH 3D
Chackerian, C.; Guelachvili, G.
1980-12-01
An analysis of ground-state combination differences in the ν2( A1) fundamental band of 12CH 3D ( ν0 = 2200.03896 cm -1) has been made to yield values for the rotational constants B0, D0J, D0JK, H0JJJ, H0JJK, H0JKK, LJJJJ, L0JJJK, and order of magnitude values for L0JJKK and L0JKKK. These constants should be useful in assisting radio searches for this molecule in astrophysical sources. In addition, splittings of A1A2 levels ( J ≥ 17, K = 3) have been measured in both the ground and excited vibrational states of this band.
LABS problem and ground state spin glasses system
Leukhin, A. N.; Bezrodnyi, V. I.; Kozlova, Yu. A.
2016-12-01
In our work we demonstrate the new results of an exhaustive search for optimal binary sequences with minimum peak sidelobe (MPS) up to length N=85. The design problem for law autocorrelation binary sequences (LABS) is a notoriously difficult computational problem which is numbered as the problem number 005 in CSPLib. In statistical physics LABS problem can be interrepted as the energy of N iteracting Ising spins. This is a Bernasconi model. Due to this connection to physics we refer a binary sequence as one-dimensional spin lattice. At this assumption optimal binary sequences by merit factor (MF) criteria are the ground-state spin system without disorder which exhibits a glassy regime.
Ground-state correlations within a nonperturbative approach
De Gregorio, G.; Herko, J.; Knapp, F.; Lo Iudice, N.; Veselý, P.
2017-02-01
The contribution of the two-phonon configurations to the ground state of 4He and 16O is evaluated nonperturbatively using a Hartree-Fock basis within an equation-of-motion phonon method using a nucleon-nucleon optimized chiral potential. Convergence properties of energies and root-mean-square radii versus the harmonic oscillator frequency and space dimensions are investigated. The comparison with the second-order perturbation theory calculations shows that the higher-order terms have an appreciable repulsive effect and yield too-small binding energies and nuclear radii. It is argued that four-phonon configurations, through their strong coupling to two phonons, may provide most of the attractive contribution necessary for filling the gap between theoretical and experimental quantities. Possible strategies for accomplishing such a challenging task are discussed.
Potential Energy Surfaces of Nitrogen Dioxide for the Ground State
Institute of Scientific and Technical Information of China (English)
SHAO Ju-Xiang; ZHU Zheng-He; CHENG Xin-Lu; YANG Xiang-Dong
2007-01-01
The potential energy function of nitrogen dioxide with the C2v symmetry in the ground state is represented using the simplified Sorbie-Murrell many-body expansion function in terms of the symmetry of NO2. Using the potential energy function, some potential energy surfaces of NO2(C2v, X2A1), such as the bond stretching contour plot for a fixed equilibrium geometry angle θ and contour for O moving around N-O (R1), in which R1 is fixed at the equilibrium bond length, are depicted. The potential energy surfaces are analysed. Moreover, the equilibrium parameters for NO2 with the C2v, Cs and D8h symmetries, such as equilibrium geometry structures and energies, are calculated by the ab initio (CBS-Q) method.
Eigenvectors in the superintegrable model II: ground-state sector
Energy Technology Data Exchange (ETDEWEB)
Au-Yang, Helen; Perk, Jacques H H [Department of Physics, Oklahoma State University, 145 Physical Sciences, Stillwater, OK 74078-3072 (United States)], E-mail: helenperk@yahoo.com, E-mail: perk@okstate.edu
2009-09-18
In 1993, Baxter gave 2{sup m{sub Q}} eigenvalues of the transfer matrix of the N-state superintegrable chiral Potts model with the spin-translation quantum number Q, where m{sub Q} = lfloor(NL - L - Q)/Nrfloor. In our previous paper we studied the Q = 0 ground-state sector, when the size L of the transfer matrix is chosen to be a multiple of N. It was shown that the corresponding {tau}{sub 2} matrix has a degenerate eigenspace generated by the generators of r = m{sub 0} simple sl{sub 2} algebras. These results enable us to express the transfer matrix in the subspace in terms of these generators E{sup {+-}}{sub m} and H{sub m} for m = 1, ..., r. Moreover, the corresponding 2{sup r} eigenvectors of the transfer matrix are expressed in terms of rotated eigenvectors of H{sub m}.
Theoretical study on thermal decomposition of azoisobutyronitrile in ground state
Institute of Scientific and Technical Information of China (English)
SUN Chengke; ZHAO Hongmei; LI Zonghe
2004-01-01
The thermal decomposition mechanisms of azoisobutyronitrile (AIBN) in the ground state have been investigated systematically. Based on the potential energy surfaces (PES) of various possible dissociation paths obtained using the semiempirical AM1 method with partial optimization, the density function theory B3LYP/6-311G* method was employed to optimize the geometric parameters of the reactants, the intermediates, the products and the transition states,which were further confirmed by the vibrational analysis. The obtained results show that the reaction process of the two-bond (three-body) simultaneous cleavage Me2(CN)C-N=Nleading to the reaction proceeding in the former pathway. The calculation results were consistent with all the experimental facts.
Ground-state properties of neutron magic nuclei
Energy Technology Data Exchange (ETDEWEB)
Saxena, G., E-mail: gauravphy@gmail.com [Govt. Women Engineering College, Department of Physics (India); Kaushik, M. [Shankara Institute of Technology, Department of Physics (India)
2017-03-15
A systematic study of the ground-state properties of the entire chains of even–even neutron magic nuclei represented by isotones of traditional neutron magic numbers N = 8, 20, 40, 50, 82, and 126 has been carried out using relativistic mean-field plus Bardeen–Cooper–Schrieffer approach. Our present investigation includes deformation, binding energy, two-proton separation energy, single-particle energy, rms radii along with proton and neutron density profiles, etc. Several of these results are compared with the results calculated using nonrelativistic approach (Skyrme–Hartree–Fock method) along with available experimental data and indeed they are found with excellent agreement. In addition, the possible locations of the proton and neutron drip-lines, the (Z, N) values for the new shell closures, disappearance of traditional shell closures as suggested by the detailed analyzes of results are also discussed in detail.
Quantitative analysis of carbon in cementite using pulsed laser atom probe
Energy Technology Data Exchange (ETDEWEB)
Kitaguchi, H.S., E-mail: hiroto.kitaguchi@twi.co.uk; Lozano-Perez, S.; Moody, M.P.
2014-12-15
Carbon quantification and the standardisation in a pure cementite were conducted using pulsed-laser atom probe tomography (APT). The results were analysed to investigate a dependence on three distinct experimental parameters; the laser pulse energy, the cryogenic specimen temperature and the laser pulse frequency. All the measurements returned an apparent carbon content of 25.0±1.0 at%. Carbon content measurements showed no clear dependence on the cryogenic temperature or the laser pulse frequency. However, the results did demonstrate a strong correlation with the laser pulse energy. For lower laser pulse energies, the analysis returned carbon contents higher than the stoichiometric ratio. It was suggested that this effect is due to pile up of {sup 56}Fe{sup ++} at the detector and as a consequence there is a systematic preferential loss of these ions throughout the course of the experiment. Conversely, in experiments utilising higher laser pulse energies, it was found that the carbon contents were smaller than the stoichiometric ratio. In these experiments an increasing fraction of the larger carbon molecular ions (e.g., C{sub 5} ions) were detected as part of a multiple detection events, which could affect the quantification measurements. - Highlights: • This paper describes carbon quantifications in cementite. • Laser pulsed atom probe tomography successfully quantified the carbon content. • A unique background subtraction method was applied. • Deviations from the stoichiometry were discussed.
A Density Functional Study of Atomic Carbon Adsorption on δ-Pu(111)Surface
Institute of Scientific and Technical Information of China (English)
WEI Hong-Yuan; XIONG Xiao-Ling; SONG Hong-Tao; LUO Shun-Zhong
2010-01-01
@@ Adsorption of atomic carbon on δ-Pu(111)surface is investigated systematically using density functional theory with RPBE functional.The adsorption energies,adsorption structures,Mulliken population,work functions,layer and projected density of states are calculated in wide ranges of coverage,which have never been studied before as far as we know.
Quantification of tip-broadening in non-contact atomic force microscopy with carbon nanotube tips
DEFF Research Database (Denmark)
Meinander, Kristoffer; Jensen, Thomas N.; Simonsen, Soren B.
2012-01-01
Carbon nanotube terminated atomic force microscopy (AFM) probes have been used for the imaging of 5 nm wide surface supported Pt nanoclusters by non-contact (dynamic mode) AFM in an ultra-high vacuum. The results are compared to AFM measurements done with conventional Si-tips, as well...
Lisowski, W.; Keim, E.G.; Berg, van den A.H.J.; Smithers, M.A.
2005-01-01
The interaction of atomic (D) and molecular (D2) deuterium, as present in a (D + D2) gas mixture, with single-wall carbon nanotubes (SWNTs) has been studied by means of a combination of scanning electron microscopy, transmission electron microscopy and X-ray photoelectron spectroscopy. The SWNT samp
Phase transitions of adsorbed atoms on the surface of a carbon nanotube.
Wang, Zenghui; Wei, Jiang; Morse, Peter; Dash, J Gregory; Vilches, Oscar E; Cobden, David H
2010-01-29
Phase transitions of adsorbed atoms and molecules on two-dimensional substrates are well explored, but similar transitions in the one-dimensional limit have been more difficult to study experimentally. Suspended carbon nanotubes can act as nanoscale resonators with remarkable electromechanical properties and the ability to detect adsorption at the level of single atoms. We used single-walled carbon nanotube resonators to study the phase behavior of adsorbed argon and krypton atoms as well as their coupling to the substrate electrons. By monitoring the resonance frequency in the presence of gases, we observed the formation of monolayers on the cylindrical surface, phase transitions within them, and simultaneous modification of the electrical conductance.
Multiphoton inner-shell ionization of the carbon atom
Rey, H F
2015-01-01
We apply time-dependent R-matrix theory to study inner-shell ionization of C atoms in ultra-short high-frequency light fields with a photon energy between 170 and 245 eV. At an intensity of 10$^{17}$ W/cm$^2$, ionization is dominated by single-photon emission of a $2\\ell$ electron, with two-photon emission of a 1s electron accounting for about 2-3\\% of all emission processes, and two-photon emission of $2\\ell$ contributing about 0.5-1\\%. Three-photon emission of a 1s electron is estimated to contribute about 0.01-0.03\\%. Around a photon energy of 225 eV, two-photon emission of a 1s electron, leaving C$^+$ in either 1s2s2p$^3$ or 1s2p$^4$ is resonantly enhanced by intermediate 1s2s$^2$2p$^3$ states. The results demonstrate the capability of time-dependent R-matrix theory to describe inner-shell ionization processes including rearrangement of the outer electrons.
Directory of Open Access Journals (Sweden)
Qing-Sheng Yang
2014-01-01
Full Text Available This investigation focuses on the design of functionalization configuration at the atomic level to determine the influence of atomic structure on the mechanical properties of functionalized carbon nanotubes (F-CNTs and their composites. Tension and compressive buckling behaviors of different configurations of CNTs functionalized by H atoms are studied by a molecular dynamics (MD method. It is shown that H-atom functionalization reduces Young’s modulus of CNTs, but Young’s modulus is not sensitive to the functionalization configuration. The configuration does, however, affect the tensile strength and critical buckling stress of CNTs. Further, the stress-strain relations of composites reinforced by nonfunctionalized and various functionalized CNTs are analyzed.
Indian Academy of Sciences (India)
Rajavelu Murali Sankar; Tapta Kanchan Roy; Tushar Jana
2011-07-01
We report a novel synthetic approach for the attachment of the polyazido nitrogen rich molecule on to the hydroxyl terminated polybutadiene (HTPB) backbone. The terminal carbon atoms of the HTPB are functionalized by attaching cyanuric chloride (CYC) covalently on the HTPB backbone. Further reaction of this modified HTPB with sodium azide yields polyazido nitrogen rich HTPB. The unique physico-chemical properties and the microstructure of the HTPB do not get affected upon modification. IR, gel permeable chromatography (GPC) and absorption spectroscopy studies prove that the polyazido nitrogen rich molecules are covalently attached at the terminal carbon atoms of the HTPB. The π electron delocalization owing to long butadiene chain, strong electron withdrawing effect of the triazine molecules are the major driving forces for the covalent attachment of the triazine at the terminal carbon atoms of the HTPB. The disruption of the intermolecular hydrogen bonding between the terminal hydroxyl groups of the HTPB chains and the presence of hydrogen bonding between the N atoms of the triazine ring with OH group of the HTPB are observed. Theoretical study also reveals the existence of the hydrogen bonding between the OH and N. Theoretical calculation shows that the detonation performance of the polyazido nitrogen rich HTPB are very promising.
Ground-state properties of neutron-rich Mg isotopes
Watanabe, Shin; Shimada, Mitsuhiro; Tagami, Shingo; Kimura, Masaaki; Takechi, Maya; Fukuda, Mitsunori; Nishimura, Daiki; Suzuki, Takeshi; Matsumoto, Takuma; Shimizu, Yoshifumi R; Yahiro, Masanobu
2014-01-01
We analyze recently-measured total reaction cross sections for 24-38Mg isotopes incident on 12C targets at 240 MeV/nucleon by using the folding model and antisymmetrized molecular dynamics(AMD). The folding model well reproduces the measured reaction cross sections, when the projectile densities are evaluated by the deformed Woods-Saxon (def-WS) model with AMD deformation. Matter radii of 24-38Mg are then deduced from the measured reaction cross sections by ?ne-tuning the parameters of the def-WS model. The deduced matter radii are largely enhanced by nuclear deformation. Fully-microscopic AMD calculations with no free parameter well reproduce the deduced matter radii for 24-36Mg, but still considerably underestimate them for 37,38Mg. The large matter radii suggest that 37,38Mg are candidates for deformed halo nucleus. AMD also reproduces other existing measured ground-state properties (spin-parity, total binding energy, and one-neutron separation energy) of Mg isotopes. Neutron-number (N) dependence of defor...
Continuous Vibrational Cooling of Ground State Rb2
Tallant, Jonathan; Marcassa, Luis
2014-05-01
The process of photoassociation generally results in a distribution of vibrational levels in the electronic ground state that is energetically close to the dissociation limit. Several schemes have appeared that aim to transfer the population from the higher vibrational levels to lower ones, especially the ground vibrational state. We demonstrate continuous production of vibrationally cooled Rb2 using optical pumping. The vibrationally cooled molecules are produced in three steps. First, we use a dedicated photoassociation laser to produce molecules in high vibrational levels of the X1Σg+ state. Second, a broadband fiber laser at 1071 nm is used to transfer the molecules to lower vibrational levels via optical pumping through the A1Σu+ state. This process transfers the molecules from vibrational levels around ν ~= 113 to a distribution of levels where ν superluminescent diode near 685 nm that has its frequency spectrum shaped. The resulting vibrational distributions are probed using resonance-enhanced multiphoton ionization with a pulsed dye laser near 670 nm. The results are presented and compared with theoretical simulations. This work was supported by Fapesp and INCT-IQ.
Silicon solar cell performance deposited by diamond like carbon thin film ;Atomic oxygen effects;
Aghaei, Abbas Ail; Eshaghi, Akbar; Karami, Esmaeil
2017-09-01
In this research, a diamond-like carbon thin film was deposited on p-type polycrystalline silicon solar cell via plasma-enhanced chemical vapor deposition method by using methane and hydrogen gases. The effect of atomic oxygen on the functioning of silicon coated DLC thin film and silicon was investigated. Raman spectroscopy, field emission scanning electron microscopy, atomic force microscopy and attenuated total reflection-Fourier transform infrared spectroscopy were used to characterize the structure and morphology of the DLC thin film. Photocurrent-voltage characteristics of the silicon solar cell were carried out using a solar simulator. The results showed that atomic oxygen exposure induced the including oxidation, structural changes, cross-linking reactions and bond breaking of the DLC film; thus reducing the optical properties. The photocurrent-voltage characteristics showed that although the properties of the fabricated thin film were decreased after being exposed to destructive rays, when compared with solar cell without any coating, it could protect it in atomic oxygen condition enhancing solar cell efficiency up to 12%. Thus, it can be said that diamond-like carbon thin layer protect the solar cell against atomic oxygen exposure.
Liu, Chun-Sheng; An, Hui; Guo, Ling-Ju; Zeng, Zhi; Ju, Xin
2011-01-14
The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H(2) on the H-terminated chain, we show that two Li (Na) atoms each capping one end of the odd- or even-numbered carbon chain can hold ten H(2) molecules with optimal binding energies for room temperature storage. The hybridization of the Li 2p states with the H(2)σ orbitals contributes to the H(2) adsorption. However, the binding mechanism of the H(2) molecules on Na arises only from the polarization interaction between the charged Na atom and the H(2). Interestingly, additional H(2) molecules can be bound to the carbon atoms at the chain ends due to the charge transfer between Li 2s2p (Na 3s) and C 2p states. More importantly, dimerization of these isolated metal-capped chains does not affect the hydrogen binding energy significantly. In addition, a single chain can be stabilized effectively by the C(60) fullerenes termination. With a hydrogen uptake of ∼10 wt.% on Li-coated C(60)-C(n)-C(60) (n = 5, 8), the Li(12)C(60)-C(n)-Li(12)C(60) complex, keeping the number of adsorbed H(2) molecules per Li and stabilizing the dispersion of individual Li atoms, can serve as better building blocks of polymers than the (Li(12)C(60))(2) dimer. These findings suggest a new route to design cluster-assembled hydrogen storage materials based on terminated sp carbon chains.
Adsorption Sites of Hydrogen Atom on Pure and Mg-Doped Multi-Walled Carbon Nanotubes
Directory of Open Access Journals (Sweden)
A. A. Al-Ghamdi
2012-01-01
Full Text Available Hydrogen adsorption sites on pure multiwalled carbon nanotube (MWCNT and Mg-doped MWCNTs material system have been investigated using molecular dynamics (MD simulations as well as quantum chemical calculations. Through combining MWCNTs with Mg, the hydrogen adsorption sites energy on this Mg-MWCNTs system is found to be larger than that of the pure MWCNTs. Additionally, it was found that, through Mg-doping, new adsorption sites for hydrogen molecules are created in comparison with undoped nanotubes. It is also found that H atom is preferably adsorbed at every place near magnesium atom.
Tunable Adsorption and Desorption of Hydrogen Atoms on Single-Walled Carbon Nanotubes
Institute of Scientific and Technical Information of China (English)
赵明文; 夏日源; 马玉臣; 英敏菊; 刘向东; 梅良模
2002-01-01
Chemical adsorption and desorption of hydrogen atoms on single-walled carbon nanotubes (SWNTs) are investi-gated by using molecular dynamics simulations. It is found that the adsorption and desorption energy of hydrogenatoms depend on the hydrogen coverage and the diameter of the SWNTs. Hydrogen-adsorption geometry at thecoverage of 1.0 is more energetically stable. The adsorption energy decreases with the increasing diameter ofthe armchair tubes. The adsorption and desorption energy of hydrogen atoms can be modified reversibly byexternally radial deformation. The averaged C-H bond energy on the high curvature sites of the deformed tubeincreases with increasing radial deformation, while that on the low curvature sites decreases.
Zero-Point Fluctuations in the Nuclear Born-Oppenheimer Ground State
Zettili, Nouredine
The small-amplitude oscillations of rigid nuclei around the equilibrium state are described by means of the nuclear Born-Oppenheimer (NBO) method. In this limit, the method is shown to give back the random phase approximation (RPA) equations of motion. The contribution of the zero-point fluctuations to the ground state are examined, and the NBO ground state energy derived is shown to be identical to the RPA ground state energy.
Ground state properties of a Bose-Einstein condensate confined in an anharmonic external potential
Institute of Scientific and Technical Information of China (English)
Wang Deng-Long; Yan Xiao-Hong; Tang Yi
2004-01-01
In light of the interference experiment of Bose-Einstein condensates, we present an anharmonic external potential model to study ground state properties of Bose-Einstein condensates. The ground state energy and the chemical potential have been analytically obtained, which are lower than those in harmonic trap. Additionally, it is found that the anharmonic strength of the external potential has an important effect on density and velocity distributions of the ground state for the Thomas-Fermi model.
Upper Bounds on the Degeneracy of the Ground State in Quantum Field Models
Directory of Open Access Journals (Sweden)
Asao Arai
2016-01-01
Full Text Available Axiomatic abstract formulations are presented to derive upper bounds on the degeneracy of the ground state in quantum field models including massless ones. In particular, given is a sufficient condition under which the degeneracy of the ground state of the perturbed Hamiltonian is less than or equal to the degeneracy of the ground state of the unperturbed one. Applications of the abstract theory to models in quantum field theory are outlined.
Exact many-electron ground states on diamond and triangle Hubbard chains
2008-01-01
We construct exact ground states of interacting electrons on triangle and diamond Hubbard chains. The construction requires (i) a rewriting of the Hamiltonian into positive semidefinite form, (ii) the construction of a many-electron ground state of this Hamiltonian, and (iii) the proof of the uniqueness of the ground state. This approach works in any dimension, requires no integrability of the model, and only demands sufficiently many microscopic parameters in the Hamiltonian which have to fu...
Study of the Ground-State Geometry of Silicon Clusters Using Artificial Neural Networks
Directory of Open Access Journals (Sweden)
M.R. Lemes
2002-09-01
Full Text Available Theoretical determination of the ground-state geometry of Si clusters is a difficult task. As the number of local minima grows exponentially with the number of atoms, to find the global minimum is a real challenge. One may start the search procedure from a random distribution of atoms but it is probably wiser to make use of any available information to restrict the search space. Here, we introduce a new approach, the Assisted Genetic Optimization (AGO that couples an Artificial Neural Network (ANN to a Genetic Algorithm (GA. Using available information on small Silicon clusters, we trained an ANN to predict good starting points (initial population for the GA. AGO is applied to Si10 and Si20 and compared to pure GA. Our results indicate: i AGO is, at least, 5 times faster than pure GA in our test case; ii ANN training can be made very fast and successfully plays the role of an experienced investigator; iii AGO can easily be adapted to other optimization problems.
Lower bounds for the ground-state degeneracies of frustrated systems on fractal lattices
Curado; Nobre
2000-12-01
The total number of ground states for nearest-neighbor-interaction Ising systems with frustrations, defined on hierarchical lattices, is investigated. A simple method is presented, which allows one to factorize the ground-state degeneracy, at a given hierarchy level n, in terms of contributions due to all hierarchy levels. Such a method may yield the exact ground-state degeneracy of uniformly frustrated systems, whereas it works as an approximation for randomly frustrated models. In the latter cases, it is demonstrated that such an approximation yields lower-bound estimates for the ground-state degeneracies.
Ground-State Analysis for an Exactly Solvable Coupled-Spin Hamiltonian
Directory of Open Access Journals (Sweden)
Eduardo Mattei
2013-11-01
Full Text Available We introduce a Hamiltonian for two interacting su(2 spins. We use a mean-field analysis and exact Bethe ansatz results to investigate the ground-state properties of the system in the classical limit, defined as the limit of infinite spin (or highest weight. Complementary insights are provided through investigation of the energy gap, ground-state fidelity, and ground-state entanglement, which are numerically computed for particular parameter values. Despite the simplicity of the model, a rich array of ground-state features are uncovered. Finally, we discuss how this model may be seen as an analogue of the exactly solvable p+ip pairing Hamiltonian.
Ground state solutions for asymptotically periodic Schrodinger equations with critical growth
Directory of Open Access Journals (Sweden)
Hui Zhang
2013-10-01
Full Text Available Using the Nehari manifold and the concentration compactness principle, we study the existence of ground state solutions for asymptotically periodic Schrodinger equations with critical growth.
Kresse, T.
2013-09-01
In patented and cold-drawn pearlitic steel wires dissociation of cementite occurs during mechanical deformation. In this study the influence of the carbon decomposition on the diffusion of nickel in ferrite is investigated by means of atom probe tomography. In the temperature range 423-523 K we observed a much smaller activation energy of Ni diffusion than for self-diffusion in body-centered cubic iron, indicating an increased vacancy density owing to enhanced formation of vacancy-carbon complexes. © 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
Santos, Elson C; Neto, Abel F G; Maneschy, Carlos E; Chen, James; Ramalho, Teodorico C; Neto, A M J C
2015-05-01
Here we analyzed several physical behaviors through computational simulation of systems consisting of a zig-zag type carbon nanotube and relaxed cold atoms (Rb, Au, Si and Ar). These atoms were chosen due to their different chemical properties. The atoms individually were relaxed on the outside of the nanotube during the simulations. Each system was found under the influence of a uniform electric field parallel to the carbon nanotube and under the thermal effect of the initial temperature at the simulations. Because of the electric field, the cold atoms orbited the carbon nanotube while increasing the initial temperature allowed the variation of the radius of the orbiting atoms. We calculated the following quantities: kinetic energy, potential energy and total energy and in situ temperature, molar entropy variation and average radius of the orbit of the atoms. Our data suggest that only the action of electric field is enough to generate the attractive potential and this system could be used as a selected atoms sensor.
Small angle neutron and X-ray studies of carbon structures with metal atoms
Lebedev, V. T.; Szhogina, A. A.; Bairamukov, V. Yu
2017-05-01
Encapsulation of metal atoms inside carbon single-wall cages or within multi-layer cells has been realized using molecular precursors and high temperature processes transforming them into desirable structures. Endohedral fullerenols Fe@C60(OH)X with 3d-metal (iron) have been studied by SANS in aqueous solutions where they form stable globular clusters with radii R C ∼ 10-12 nm and aggregation numbers N C ∼ 104. This self-assembly is a crucial feature of paramagnetic fullerenols as perspective contrast agents for Magneto-Resonance Imaging in medicine. Cellular carbon-metal structures have been created by the pyrolysis of diphthalocyanines of lanthanides and actinides. It was established that these ultra porous matrices consist of globular cells of molecular precursor size (∼ 1 nm) which are aggregated into superstructures. This provides retain of metal atoms inside matrices which may serve for safety storage of spent fuel of nuclear power plants.
Doping of carbon nanotubes with aluminum atom to improve Pt adsorption
Energy Technology Data Exchange (ETDEWEB)
Ganji, M.D., E-mail: ganji_md@yahoo.com [Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr (Iran, Islamic Republic of); Ahangari, M. Ghorbanzadeh [Department of Mechanical Engineering, Mazandaran University, Babolsar (Iran, Islamic Republic of); Khosravi, A. [Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr (Iran, Islamic Republic of)
2014-01-30
We implement the ab initio van der Waals (vdW) calculations at the density functional level of theory (vdW-DF) for the investigation of Pt adsorption ability of Al-doped carbon nanotubes (Al-CNTs). We present and discuss the energetically favorable sites for a single Pt atom adsorbed on the surface of Al-CNTs. Our results show significantly increment in the binding energy of Pt on the Al-CNT compared with pristine CNTs. We also find that Pt adsorption ability of Al-CNTs is more stronger than that of B- and N-doped CNTs. This is explained by the negative charges introduced in the neighboring C atoms by dopant atom. Our results verify that Al-doped CNTs seems to be more suitable materials for Pt adsorption than pure and also B- and N-doped CNTs.
Doping of carbon nanotubes with aluminum atom to improve Pt adsorption
Ganji, M. D.; Ahangari, M. Ghorbanzadeh; Khosravi, A.
2014-01-01
We implement the ab initio van der Waals (vdW) calculations at the density functional level of theory (vdW-DF) for the investigation of Pt adsorption ability of Al-doped carbon nanotubes (Al-CNTs). We present and discuss the energetically favorable sites for a single Pt atom adsorbed on the surface of Al-CNTs. Our results show significantly increment in the binding energy of Pt on the Al-CNT compared with pristine CNTs. We also find that Pt adsorption ability of Al-CNTs is more stronger than that of B- and N-doped CNTs. This is explained by the negative charges introduced in the neighboring C atoms by dopant atom. Our results verify that Al-doped CNTs seems to be more suitable materials for Pt adsorption than pure and also B- and N-doped CNTs.
Influence of substitutional atoms on the Snoek peak of carbon in b.c.c. iron
Energy Technology Data Exchange (ETDEWEB)
Saitoh, Hajime; Yoshinaga, Naoki; Ushioda, Kohsaku
2004-03-08
The influence of substitutional atoms (Mn, P, Si, Al, Cr, Co) on the C Snoek peak in b.c.c. iron was investigated. In the dilute range of the substitutes, the addition of Co, Mn, Cr, Si, P and Al resulted in the decreases in Snoek peak height in this ascending order. However, the addition of Mn to the Fe-C-P alloy hardly changes Snoek peak height. There is even a case that Snoek peak height is increased by further Mn addition to this alloy. They can be explained systematically by the proposed model wherein the solute carbon present in the influence region where the lattice distortion around the substitute is greater than the threshold value cannot contribute to the Snoek peak. The strain field generated by a substitutional atom due to the difference in atomic size is concluded to be the main reason for the reduction in Snoek peak height.
DEFF Research Database (Denmark)
Kageshima, M.; Jensenius, Henriette; Dienwiebel, M.
2002-01-01
A force sensor for noncontact atomic force microscopy in liquid environment was developed by combining a multiwalled carbon nanotube (MWNT) probe with a quartz tuning fork. Solvation shells of octamethylcyclotetrasiloxane surface were detected both in the frequency shift and dissipation. Due...... to the high aspect ratio of the CNT probe, the long-range background force was barely detectable in the solvation region. (C) 2002 Elsevier Science B.V. All rights reserved....
Ground-state Properties of Inhomogeneous Graphene Sheets
Polini, Marco
2009-03-01
When inter-valley scattering is weak and gauge fields due to e.g. ripples are neglected, doped and gated graphene sheets can be described using an envelope-function Hamiltonian with a new sublattice pseudospin degree-of freedom, an ultrarelativistic massless-Dirac free-fermion term, a pseudospin scalar disorder potential, and a non-relativistic instantaneous Coulombic interaction term. There is considerable evidence from experiment that this simplified description of a honeycomb lattice of Carbon atoms is usually a valid starting point for theories of those observables that depend solely on the electronic properties of π-electrons near the graphene Dirac point [1]. Although the use of this model simplifies the physics considerably it still leaves us with a many-body problem without translational invariance, which we do not know how to solve. In this talk we present a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous scalar external potentials and electron-electron interactions on an equal footing [2]. The theory is able to account for the unusual property that the exchange-correlation contribution to chemical potential increases with carrier density in graphene [3,4]. Consequences of this property, and advantages and disadvantages of using the DFT approach to describe it, are discussed. The approach is illustrated by solving the Kohn-Sham-Dirac equations self-consistently for a model random potential describing charged point-like impurities located close to the graphene plane. The influence of electron-electron interactions on these non-linear screening calculations is discussed at length, in the light of recent experiments [5,6] reporting evidence for the presence of electron-hole puddles in nearly-neutral graphene sheets. [4pt] [1] A.K. Geim and K.S. Novoselov, Nature Mater. 6, 183 (2007); A.K. Geim and A.H. MacDonald, Phys. Today 60, 35 (2007); A.H. Castro Neto, F. Guinea, N.M.R. Peres, K
IMPROVED FABRICATION METHOD FOR CARBON NANOTUBE PROBE OF ATOMIC FORCE MICROSCOPY(AFM)
Institute of Scientific and Technical Information of China (English)
XU Zongwei; DONG Shen; GUO Liqiu; ZHAO Qingliang
2006-01-01
An improved arc discharge method is developed to fabricate carbon nanotube probe of atomic force microscopy (AFM) here. First, silicon probe and carbon nanotube are manipulated under an optical microscope by two high precision microtranslators. When silicon probe and carbon nanotube are very close, several tens voltage is applied between them. And carbon nanotube is divided and attached to the end of silicon probe, which mainly due to the arc welding function.Comparing with the arc discharge method before, the new method here needs no coat silicon probe with metal film in advance, which can greatly reduce the fabrication's difficulty. The fabricated carbon nanotube probe shows good property of higher aspect ratio and can more accurately reflect the true topography of silicon grating than silicon probe. Under the same image drive force, carbon nanotube probe had less indentation depth on soft triblock copolymer sample than silicon probe. This showed that carbon nanotube probe has lower spring constant and less damage to the scan sample than silicon probe.
Xu, Jianxiong; Gao, Yong; Li, Huaming
2011-02-01
Theophylline imprinted polymers were synthesized on the surface of multiwalled carbon nanotubes via atom transfer radical polymerization using brominated multiwalled carbon nanotubes as an initiator. The nanotube-based initiator was prepared by directly reacting acyl chloride-modified multiwalled carbon nanotubes with 2-hydroxylethyl-2'-bromoisobutyrate. The grafting copolymerization of 2-hydroxyethyl-2-methyl-2-propenoate and ethylene glycol dimethacrylate in the presence of template theophylline led to thin molecularly imprinted polymer films coating multiwalled carbon nanotubes. The thickness of molecularly imprinted polymer films prepared in this study was about 5 nm as determined by transmission electron microscopy. Fourier-transform infrared spectroscopy was utilized to follow the introduction of initiator groups as well as polymers on the carbon nanotube surfaces. Thermogravimetric analysis indicated that the molecularly imprinted polymers were successfully grown from the carbon nanotube surfaces, with the final products having a polymer weight percentage of ca. 50 wt%. The adsorption properties, such as adsorption dynamics, special binding and selective recognition capacity, of the as-prepared molecularly imprinted polymer films were evaluated. The results demonstrated that the composite of molecularly imprinted polymers and multiwalled carbon nanotubes not only possessed a rapid dynamics but also exhibited a good selectivity toward theophylline, compared to caffeine.
ATOMIC-LEVEL IMAGING OF CO2 DISPOSAL AS A CARBONATE MINERAL: OPTIMIZING REACTION PROCESS DESIGN
Energy Technology Data Exchange (ETDEWEB)
M.J. McKelvy; R. Sharma; A.V.G. Chizmeshya; H. Bearat; R.W. Carpenter
2002-11-01
Fossil fuels, especially coal, can support the energy demands of the world for centuries to come, if the environmental problems associated with CO{sub 2} emissions can be overcome. Permanent and safe methods for CO{sub 2} capture and disposal/storage need to be developed. Mineralization of stationary-source CO{sub 2} emissions as carbonates can provide such safe capture and long-term sequestration. Mg-rich lamellar-hydroxide based minerals (e.g., brucite and serpentine) offer a class of widely available, low-cost materials, with intriguing mineral carbonation potential. Carbonation of such materials inherently involves dehydroxylation, which can disrupt the material down to the atomic level. As such, controlled dehydroxylation, before and/or during carbonation, may provide an important parameter for enhancing carbonation reaction processes. Mg(OH){sub 2} was chosen as the model material for investigating lamellar hydroxide mineral dehydroxylation/carbonation mechanisms due to (1) its structural and chemical simplicity, (2) interest in Mg(OH){sub 2} gas-solid carbonation as a potentially cost-effective CO{sub 2} mineral sequestration process component, and (3) its structural and chemical similarity to other lamellar-hydroxide-based minerals (e.g., serpentine-based minerals) whose carbonation reaction processes are being explored due to their low-cost CO{sub 2} sequestration potential. Fundamental understanding of the mechanisms that govern dehydroxylation/carbonation processes is essential for minimizing the cost of any lamellar-hydroxide-based mineral carbonation sequestration process. This final report covers the overall progress of this grant.
Energy Technology Data Exchange (ETDEWEB)
Ozaki, Jun-ichi, E-mail: jozaki@cee.gunma-u.ac.j [Department of Chemical and Environmental Engineering, Graduate School of Engineering, Gunma University, 1-5-1, Tenjin-cho, Kiryu, Gunma 376-8515 (Japan); Tanifuji, Shin-ichi; Furuichi, Atsuya; Yabutsuka, Katsutoshi [Department of Chemical and Environmental Engineering, Graduate School of Engineering, Gunma University, 1-5-1, Tenjin-cho, Kiryu, Gunma 376-8515 (Japan)
2010-02-15
Nanoshell carbon is a type of catalytically grown nanocarbon with a hollow, round, shell-like structure, with a diameter in the range of approximately 20-50 nm. It has been shown to possess the electrocatalytic activity for oxygen reduction reaction (ORR) and is also expected to be a non-Pt catalyst for polymer electrolyte fuel cells. This paper reports the synergetic enhancement of the ORR activity of nanoshell carbons caused by the coexistence of nitrogen atoms. The nanoshell carbons were prepared by the carbonization of furan resin in the presence of acetylacetonates (AAs) and of phthalocyanines (Pcs), which contained Fe, Co, and Ni. The Pc-derived nanoshells (MP-T series; M = Co or Fe, T = carbonization temperature) showed higher ORR activities than the AA-derived nanoshells (MA-T series; M = Co or Fe, T = carbonization temperature) when the same metal elements were employed. An XPS study revealed that nitrogen species were introduced to the surface of the nanoshells when Pcs were used as the nanoshell-forming catalysts, and that no metal species remained on the nanoshells. Principally, the ORR activity of the carbons was governed by the presence of the nanoshells and further enhancement could be achieved by the introduction of nitrogen atoms. 0.78 V of OCV and 0.21 W cm{sup -2} of the maximum power density were observed for a fuel cell whose MEA consisted of 3CoP1000 cathode and a commercial Pt/C anode, when it was operated at 80 deg. C under a pressurized condition of 0.35 MPa.
Morton, Kirstin Claire
Carbon is one of the most remarkable elements due to its wide abundance on Earth and its many allotropes, which include diamond and graphite. Many carbon allotropes are conductive and in recent decades scientists have discovered and synthesized many new forms of carbon, including graphene and carbon nanotubes. The work in this thesis specifically focuses on the fabrication and characterization of pyrolyzed parylene C (PPC), a conductive pyrocarbon, as an electrode material for diodes, as a conductive coating for atomic force microscopy (AFM) probes and as an ultramicroelectrode (UME) for the electrochemical interrogation of cellular systems in vitro. Herein, planar and three-dimensional (3D) PPC electrodes were microscopically, spectroscopically and electrochemically characterized. First, planar PPC films and PPC-coated nanopipettes were utilized to detect a model redox species, Ru(NH3) 6Cl3. Then, free-standing PPC thin films were chemically doped, with hydrazine and concentrated nitric acid, to yield p- and n-type carbon films. Doped PPC thin films were positioned in conjunction with doped silicon to create Schottky and p-n junction diodes for use in an alternating current half-wave rectifier circuit. Pyrolyzed parylene C has found particular merit as a 3D electrode coating of AFM probes. Current sensing-atomic force microscopy imaging in air of nanoscale metallic features was undertaken to demonstrate the electronic imaging applicability of PPC AFM probes. Upon further insulation with parylene C and modification with a focused ion beam, a PPC UME was microfabricated near the AFM probe apex and utilized for electrochemical imaging. Subsequently, scanning electrochemical microscopy-atomic force microscopy imaging was undertaken to electrochemically quantify and image the spatial location of dopamine exocytotic release, elicited mechanically via the AFM probe itself, from differentiated pheochromocytoma 12 cells in vitro.
Properties of the {sup 7}He ground state from {sup 8}He neutron knockout
Energy Technology Data Exchange (ETDEWEB)
Aksyutina, Yu. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Fundamental Fysik, Chalmers Tekniska Hoegskola, S-412 96 Goeteborg (Sweden); Johansson, H.T. [Fundamental Fysik, Chalmers Tekniska Hoegskola, S-412 96 Goeteborg (Sweden); Aumann, T.; Boretzky, K. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Borge, M.J.G. [Instituto Estructura de la Materia, CSIC, E-28006 Madrid (Spain); Chatillon, A. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Chulkov, L.V. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Kurchatov Institute, RU-123182 Moscow (Russian Federation); Cortina-Gil, D. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); University of Santiago de Compostela, 15706 Santiago de Compostela (Spain); Pramanik, U. Datta [Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 700064 (India); Emling, H. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Forssen, C. [Fundamental Fysik, Chalmers Tekniska Hoegskola, S-412 96 Goeteborg (Sweden); Fynbo, H.O.U. [Department of Physics and Astronomy, University of Aarhus, DK-8000 Aarhus C (Denmark); Geissel, H.; Ickert, G. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Jonson, B. [Fundamental Fysik, Chalmers Tekniska Hoegskola, S-412 96 Goeteborg (Sweden)], E-mail: bjn@fy.chalmers.se; Kulessa, R. [Instytut Fizyki, Universytet Jagiellonski, PL-30-059 Krakow (Poland); Langer, C. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Lantz, M. [Fundamental Fysik, Chalmers Tekniska Hoegskola, S-412 96 Goeteborg (Sweden); LeBleis, T. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Lindahl, A.O. [Institutionen foer Fysik, University of Gothenburg, S-412 96 Goeteborg (Sweden)] (and others)
2009-08-24
The unbound nucleus {sup 7}He, produced in neutron-knockout reactions with a 240 MeV/u {sup 8}He beam in a liquid-hydrogen target, has been studied in an experiment at the ALADIN-LAND setup at GSI. From an R-matrix analysis the resonance parameters for {sup 7}He as well as the spectroscopic factor for the {sup 6}He(0{sup +}) + n configuration in its ground-state have been obtained. The spectroscopic factor is 0.61 confirming that {sup 7}He is not a pure single-particle state. An analysis of {sup 5}He data from neutron-knockout reactions of {sup 6}He in a carbon target reveals the presence of an s-wave component at low energies in the {alpha}+n relative energy spectrum. A possible low-lying exited state in {sup 7}He observed in neutron knockout data from {sup 8}He in a carbon target and tentatively interpreted as a I{sup {pi}}=1/2{sup -} state, could not be observed in the present experiment. Possible explanations of the shape difference between the {sup 7}He resonance obtained in the two knockout reactions are discussed in terms of target-dependence or different reaction mechanisms at relativistic energies.
Revised Iterative Solution of Ground State of Double-Well Potential
Institute of Scientific and Technical Information of China (English)
ZHAO Wei-Qin
2005-01-01
The revised new iterative method for solving the ground state of Schrodinger equation is deduced. Based on Green functions defined by quadratures along a single trajectory this iterative method is applied to solve the ground state of the double-well potential. The result is compared to the one based on the original iterative method. The limitation of the asymptotic expansion is also discussed.
Ground state solutions for nonlinear fractional Schrodinger equations involving critical growth
Directory of Open Access Journals (Sweden)
Hua Jin
2017-03-01
Full Text Available This article concerns the ground state solutions of nonlinear fractional Schrodinger equations involving critical growth. We obtain the existence of ground state solutions when the potential is not a constant and not radial. We do not use the Ambrosetti-Rabinowitz condition, or the monotonicity condition on the nonlinearity.
Ground state correlations and mean field using the exp(S) method
Heisenberg, J H; Heisenberg, Jochen H.; Mihaila, Bogdan
1999-01-01
This document gives a detailed account of the terms used in the computation of the ground state mean field and the ground state correlations. While the general approach to this description is given in a separate paper (nucl-th/9802029) we give here the explicite expressions used.
The study of magnetization of the spin systm in the ground state
Institute of Scientific and Technical Information of China (English)
Jiang Wei; Wang Xi-Kun; Zhao Qiang
2006-01-01
Within the framework of the effective-field theory with self-spin correlations and the differential operator technique,the ground state magnetizations of the biaxial crystal field spin system on the honeycomb lattices have been studied.The influences of the biaxial crystal field on the magnetization in the ground state have been investigated in detail.
Improved lower bounds on the ground-state entropy of the antiferromagnetic Potts model.
Chang, Shu-Chiuan; Shrock, Robert
2015-05-01
We present generalized methods for calculating lower bounds on the ground-state entropy per site, S(0), or equivalently, the ground-state degeneracy per site, W=e(S(0)/k(B)), of the antiferromagnetic Potts model. We use these methods to derive improved lower bounds on W for several lattices.
Derivation of novel human ground state naive pluripotent stem cells.
Gafni, Ohad; Weinberger, Leehee; Mansour, Abed AlFatah; Manor, Yair S; Chomsky, Elad; Ben-Yosef, Dalit; Kalma, Yael; Viukov, Sergey; Maza, Itay; Zviran, Asaf; Rais, Yoach; Shipony, Zohar; Mukamel, Zohar; Krupalnik, Vladislav; Zerbib, Mirie; Geula, Shay; Caspi, Inbal; Schneir, Dan; Shwartz, Tamar; Gilad, Shlomit; Amann-Zalcenstein, Daniela; Benjamin, Sima; Amit, Ido; Tanay, Amos; Massarwa, Rada; Novershtern, Noa; Hanna, Jacob H
2013-12-12
Mouse embryonic stem (ES) cells are isolated from the inner cell mass of blastocysts, and can be preserved in vitro in a naive inner-cell-mass-like configuration by providing exogenous stimulation with leukaemia inhibitory factor (LIF) and small molecule inhibition of ERK1/ERK2 and GSK3β signalling (termed 2i/LIF conditions). Hallmarks of naive pluripotency include driving Oct4 (also known as Pou5f1) transcription by its distal enhancer, retaining a pre-inactivation X chromosome state, and global reduction in DNA methylation and in H3K27me3 repressive chromatin mark deposition on developmental regulatory gene promoters. Upon withdrawal of 2i/LIF, naive mouse ES cells can drift towards a primed pluripotent state resembling that of the post-implantation epiblast. Although human ES cells share several molecular features with naive mouse ES cells, they also share a variety of epigenetic properties with primed murine epiblast stem cells (EpiSCs). These include predominant use of the proximal enhancer element to maintain OCT4 expression, pronounced tendency for X chromosome inactivation in most female human ES cells, increase in DNA methylation and prominent deposition of H3K27me3 and bivalent domain acquisition on lineage regulatory genes. The feasibility of establishing human ground state naive pluripotency in vitro with equivalent molecular and functional features to those characterized in mouse ES cells remains to be defined. Here we establish defined conditions that facilitate the derivation of genetically unmodified human naive pluripotent stem cells from already established primed human ES cells, from somatic cells through induced pluripotent stem (iPS) cell reprogramming or directly from blastocysts. The novel naive pluripotent cells validated herein retain molecular characteristics and functional properties that are highly similar to mouse naive ES cells, and distinct from conventional primed human pluripotent cells. This includes competence in the generation
On the ground state of a model for compressed helium
Seldam, C.A. ten; Groot, S.R. de
1952-01-01
In the problem of the “compressed helium atom”, the boundary condition that the wave function ψ must vanish at infinity (r = ∞), is replaced by: ψ = 0 at a finite r = r0. This problem is solved by a variational method, which for the limiting case of the free atom (r0 → ∞) coincides with one of Hylle
Carbon Co-Deposition During Gas Reduction of Water-Atomized Fe-Cr-Mo Powder
Directory of Open Access Journals (Sweden)
Ali B.
2017-06-01
Full Text Available The water atomization of iron powder with a composition of Fe-3Cr-0.5Mo (wt.% at 1600°C and 150 bar creates an oxide layer, which in this study was reduced using a mixture of methane (CH4 and argon (Ar gas. The lowest oxygen content was achieved with a 100 cc/min flow rate of CH4, but this also resulted in a co-deposition of carbon due to the cracking of CH4. This carbon can be used directly to create high-quality, sinter hardenable steel, thereby eliminating the need for an additional mixing step prior to sintering. An exponential relationship was found to exist between the CH4 gas flow rate and carbon content of the powder, meaning that its composition can be easily controlled to suit a variety of different applications.
Quantification of tip-broadening in non-contact atomic force microscopy with carbon nanotube tips
DEFF Research Database (Denmark)
Meinander, Kristoffer; Jensen, Thomas N.; Simonsen, Soren B.;
2012-01-01
Carbon nanotube terminated atomic force microscopy (AFM) probes have been used for the imaging of 5 nm wide surface supported Pt nanoclusters by non-contact (dynamic mode) AFM in an ultra-high vacuum. The results are compared to AFM measurements done with conventional Si-tips, as well...... as with transmission electron microscopy images, which give accurate measures for cluster widths. Despite their ideal aspect ratio, tip-broadening is concluded to be a severe problem even when imaging with carbon nanotube tips, which overestimates the cluster width by several times the nominal width of the nanotube...... tip. This broadening is attributed to a bending of the carbon nanotubes, and not to pure geometrical factors, which coincidentally results in a significant improvement for relative height measurements of tightly spaced high aspect ratio structures, as compared to what can be achieved...
Directory of Open Access Journals (Sweden)
Terry P. Bigioni
2008-01-01
Full Text Available A popular technique for characterizing the mechanical properties of carbon nanotubes is to apply a one-dimension axial compression and measure its response to the compressive force. At some critical compression, a dramatic decrease in the force is observed. This has previously been attributed to Euler buckling, allowing the elastic modulus to be calculated from the Euler buckling force. We have attached individual plasma enhanced chemical vapor deposition (PECVD grown carbon nanofibers (CNFs and thermal chemical vapor deposition (CVD grown carbon nanotubes (CNTs to the apex of an atomic force microscope (AFM cantilever to examine this mechanical response. By combining the force measurements and simultaneous video microscopy, we are able to observe the mechanical deformation and correlate points in the force curve with phenomena such as slipping and bending. Analysis of the mechanical response must therefore be interpreted in terms of bending and/or slipping of a tube compressed by an off-normal force.
Local reversibility and entanglement structure of many-body ground states
Kuwahara, Tomotaka; Amico, Luigi; Vedral, Vlatko
2015-01-01
The low-temperature physics of quantum many-body systems is largely governed by the structure of their ground states. Minimizing the energy of local interactions, ground states often reflect strong properties of locality such as the area law for entanglement entropy and the exponential decay of correlations between spatially separated observables. In this letter we present a novel characterization of locality in quantum states, which we call `local reversibility'. It characterizes the type of operations that are needed to reverse the action of a general disturbance on the state. We prove that unique ground states of gapped local Hamiltonian are locally reversible. This way, we identify new fundamental features of many-body ground states, which cannot be derived from the aforementioned properties. We use local reversibility to distinguish between states enjoying microscopic and macroscopic quantum phenomena. To demonstrate the potential of our approach, we prove specific properties of ground states, which are ...
Ground State of a Two-Electron Quantum Dot with a Gaussian Confining Potential
Institute of Scientific and Technical Information of China (English)
XIE Wen-Fang
2006-01-01
We investigate the ground-state properties of a two-dimensional two-electron quantum dot with a Gaussian confining potential under the influence of perpendicular homogeneous magnetic field. Calculations are carried out by using the method of numerical diagonalization of Hamiltonian matrix within the effective-mass approximation. A ground-state behaviour (singlet→triplet state transitions) as a function of the strength of a magnetic field has been found. It is found that the dot radius R of the Gaussian potential is important for the ground-state transition and the feature of ground-state for the Gaussian potential quantum dot (QD), and the parabolic potential QDs are similar when R is larger. The larger the quantum dot radius, the smaller the magnetic field for the singlet-triplet transition of the ground-state of two interacting electrons in the Gaussian quantum dot.
Pham, Thi Nu; Ono, Shota; Ohno, Kaoru
2016-04-01
Doing ab initio molecular dynamics simulations, we demonstrate a possibility of hydrogenation of carbon monoxide producing methanol step by step. At first, the hydrogen atom reacts with the carbon monoxide molecule at the excited state forming the formyl radical. Formaldehyde was formed after adding one more hydrogen atom to the system. Finally, absorption of two hydrogen atoms to formaldehyde produces methanol molecule. This study is performed by using the all-electron mixed basis approach based on the time dependent density functional theory within the adiabatic local density approximation for an electronic ground-state configuration and the one-shot GW approximation for an electronic excited state configuration.
A new quantum gas apparatus for ultracold mixtures of K and Cs and KCs ground-state molecules
Gröbner, M.; Weinmann, P.; Meinert, F.; Lauber, K.; Kirilov, E.; Nägerl, H.-C.
2016-10-01
We present a new quantum gas apparatus for ultracold mixtures of K and Cs atoms and ultracold samples of KCs ground-state molecules. We demonstrate the apparatus' capabilities by producing Bose-Einstein condensates of ? and ? in a manner that will eventually allow sequential condensation within one experimental cycle, precise sample overlap and magnetic association of atoms into KCs molecules. The condensates are created independently without relying on sympathetic cooling. Our approach is universal and applicable to other species combinations when the two species show dramatically different behavior in terms of loss mechanisms and post laser cooling temperatures, i.e. species combinations that make parallel generation of quantum degenerate samples challenging. We give an outlook over the next experiments involving e.g. sample mixing, molecule formation and transport into a science chamber for high-resolution spatial imaging of novel quantum-many body phases based on K-Cs.
关于66Dy原子基态的讨论%Discussion on the Ground State of 66Dy
Institute of Scientific and Technical Information of China (English)
朱瑜; 饶鹏辉
2012-01-01
运用洪特定则的相关原理及方法，根据网站Web Elements：the period table on the web和常用教材所提供的66号元素的原子基态电子组态，对其原子基态进行求解，求得两Dy的原子基态为^5I8，而不是常用材料所提供的^5I3。%By using the theories and ways of Hund's rules, the atomic ground state of 66 element is studied in accordance with the electron configuration offered by the WebElements: the period table on the web and common textbooks . The result shows that the atomic ground state of 66Dy is 518 instead of ^5I3 provided in common textbooks.
Bridged single-walled carbon nanotube-based atomic-scale mass sensors
Ali-Akbari, H. R.; Shaat, M.; Abdelkefi, A.
2016-08-01
The potentials of carbon nanotubes (CNTs) as mechanical resonators for atomic-scale mass sensing are presented. To this aim, a nonlocal continuum-based model is proposed to study the dynamic behavior of bridged single-walled carbon nanotube-based mass nanosensors. The carbon nanotube (CNT) is considered as an elastic Euler-Bernoulli beam with von Kármán type geometric nonlinearity. Eringen's nonlocal elastic field theory is utilized to model the interatomic long-range interactions within the structure of the CNT. This developed model accounts for the arbitrary position of the deposited atomic-mass. The natural frequencies and associated mode shapes are determined based on an eigenvalue problem analysis. An atom of xenon (Xe) is first considered as a specific case where the results show that the natural frequencies and mode shapes of the CNT are strongly dependent on the location of the deposited Xe and the nonlocal parameter of the CNT. It is also indicated that the first vibrational mode is the most sensitive when the mass is deposited at the middle of a single-walled carbon nanotube. However, when deposited in other locations, it is demonstrated that the second or third vibrational modes may be more sensitive. To investigate the sensitivity of bridged single-walled CNTs as mass sensors, different noble gases are considered, namely Xe, argon (Ar), and helium (He). It is shown that the sensitivity of the single-walled CNT to the Ar and He gases is much lower than the Xe gas due to the significant decrease in their masses. The derived model and performed analysis are so needed for mass sensing applications and particularly when the detected mass is randomly deposited.
On the Stability of Classical Orbits of the Hydrogen Ground State in Stochastic Electrodynamics
Directory of Open Access Journals (Sweden)
Theodorus M. Nieuwenhuizen
2016-04-01
Full Text Available De la Peña 1980 and Puthoff 1987 show that circular orbits in the hydrogen problem of Stochastic Electrodynamics connect to a stable situation, where the electron neither collapses onto the nucleus nor gets expelled from the atom. Although the Cole-Zou 2003 simulations support the stability, our recent numerics always lead to self-ionisation. Here the de la Peña-Puthoff argument is extended to elliptic orbits. For very eccentric orbits with energy close to zero and angular momentum below some not-small value, there is on the average a net gain in energy for each revolution, which explains the self-ionisation. Next, an 1 / r 2 potential is added, which could stem from a dipolar deformation of the nuclear charge by the electron at its moving position. This shape retains the analytical solvability. When it is enough repulsive, the ground state of this modified hydrogen problem is predicted to be stable. The same conclusions hold for positronium.
Many-body Expanded Analytical Potential Energy Function for Ground State PuOH Molecule
Institute of Scientific and Technical Information of China (English)
LI Yue-Xun; GAO Tao; ZHU Zheng-He
2006-01-01
Using the density functional method B3LYP with relativistic effective core potential (RECP) for Pu atom, the low-lying excited states (4∑+, 6∑+, 8∑+) for three structures of PuOH molecule were optimized. The results show that the ground state is X6∑+of the linear Pu-O-H (C∞v), its corresponding equilibrium geometry and dissociation energy are RPu-O=0.20595 nm, RO-H=0.09581 nm and -8.68 eV, respectively. At the same time, two other metastable structures [PuOH (Cs) and H-Pu-O (C∞v)] were found. The analytical potential energy function has also been derived for whole range using the many-body expansion method. This potential energy function represents the considerable topographical features of PuOH molecule in detail, which is adequately accurate in the whole potential surface and can be used for the molecular reaction dynamics research.
Ground-state potential energy curves of LiHg, NaHg, and KHg revisited
Thiel, Linda; Hotop, Hartmut; Meyer, Wilfried
2003-11-01
We present the results of large-scale CCSD(T) calculations on the potential energy curves for the ground states of LiHg, NaHg, and KHg. In these calculations, the Hg20+ core is simulated by a pseudopotential which has been adjusted to reproduce experimental excitation and ionization energies of the Hg atom at the coupled-cluster level. Moreover, we apply a weighted multiproperty fitting procedure to determine reliable potentials for LiHg, NaHg, and KHg which reproduce the available experimental results. In the case of LiHg, this best-fit potential is based solely on experimental data and its agreement with our calculated potential supports our computational procedure. For NaHg and KHg the experimental data had to be complemented by theoretical results in order to fix a best-fit potential. Our potentials and those proposed previously are evaluated by comparing calculated scattering cross sections and vibrational energy levels with the available experimental data.
First-principles study of palladium atom adsorption on the boron- or nitrogen-doped carbon nanotubes
Energy Technology Data Exchange (ETDEWEB)
Chen Guoxiang [College of Physics and Information Technology, Shaanxi Normal University, Xi' an 710062, Shaanxi (China); School of Science, Xi' an Shiyou University, Xi' an 710065, Shaanxi (China); Zhang Jianmin, E-mail: jianm_zhang@yahoo.co [College of Physics and Information Technology, Shaanxi Normal University, Xi' an 710062, Shaanxi (China); Wang Doudou [Institute of Telecommunication Engineering of the Air Force Engineering University (AFEU1), Xi' an 710077, Shaanxi (China); Xu Kewei [State Key Laboratory for Mechanical Behavior of Materials, Xi' an Jiaotong University, Xi' an 710049, Shaanxi (China)
2009-11-15
We have performed first-principles calculation to investigate the adsorption of a single palladium atom on the surface of the pristine and boron- or nitrogen-doped carbon nanotubes (CNTs). The results show that for the adsorption of a single palladium atom on the pristine CNT surface, the most stable site is Bridge1 site above the axial carbon-carbon bond. Either boron- or nitrogen-doped CNTs can assist palladium surface adsorption, but the detailed mechanisms are different. The enhanced palladium adsorption on boron-doped CNT is attributed to the palladium d orbital strongly hybridized with both boron p orbital and carbon p orbital. The enhancement in palladium adsorption on nitrogen-doped CNT results from activating the nitrogen-neighboring carbon atoms due to the large electron affinity of nitrogen. Furthermore, the axial bond is preferred over the zigzag bond for a palladium atom adsorbed on the surface of all three types of CNTs. The most energetically favorable site for a palladium atom adsorbed on three types of CNTs is above the axial boron-carbon bond in boron-doped CNT. The enhancement in palladium adsorption is more significant for the boron-doped CNT than it is for nitrogen-doped CNT with a similar configuration. So we conclude that accordingly, the preferred adsorption site is determined by the competition between the electron affinity of doped and adsorbed atoms and preferred degree of the axial bond over the zigzag bond.
Patel, Ajay M.; Joshi, Anand Y.
2015-06-01
The dynamic analysis of double walled carbon nanotubes (DWCNTs) with different boundary conditions has been performed using atomistic finite element method. The double walled carbon nanotube is modeled considering it as a space frame structure similar to a three dimensional beam. The elastic properties of beam element are calculated by considering mechanical characteristics of covalent bonds between the carbon atoms in the hexagonal lattice. Spring elements are used to describe the interlayer interactions between the inner and outer tubes caused due to the van der Waals forces. The mass of each beam element is assumed as point mass at nodes coinciding with carbon atoms at inner and outer wall of DWCNT. It has been reported that atomic vacancies are formed during the manufacturing process in DWCNT which tend to migrate leading to a change in the mechanical characteristics of the same. Simulations have been carried out to visualize the behavior of such defective DWCNTs subjected to different boundary conditions and when used as mass sensing devices. The variation of such atomic vacancies in outer wall of Zigzag and Armchair DWCNT is performed along the length and the change in response is noted. Moreover, as CNTs have been used as mass sensors extensively, the present approach is focused to explore the use of zigzag and armchair DWCNT as sensing device with a mono-atomic vacancy in it. The results clearly state that the dynamic characteristics are greatly influenced by defects like vacancies in it. A higher frequency shift is observed when the vacancy is located away from the fixed end for both Armchair as well as zigzag type of CNTs. A higher frequency shift is reported for armchair CNT for a mass of 10-22 g which remains constant for 10-21 g and then decreases gradually. Comparison with the other experimental and theoretical studies exhibits good association which suggests that defective DWCNTs can further be explored for mass sensing. This investigation is helpful
Energy Technology Data Exchange (ETDEWEB)
March, N.H
2002-12-30
The first-order density matrix {gamma}(r{sub 1},r{sub 2}) for the ground-state of a model two-electron atom is explicitly constructed from the electron density {rho}(r). The model has harmonic confinement plus interparticle harmonic interactions. {gamma}(r{sub 1},r{sub 2}) and {rho}(r) are related non-locally, even though no density gradients and no quadratures appear.
A comparison of carbon depletion on STS-8 with atmospheric atomic oxygen flux
Energy Technology Data Exchange (ETDEWEB)
Triolo, J. [Swales and Associates Inc., 5050 Powder Mill Road, Beltsville, Maryland 20705 (United States); Kruger, R. [Technical Services, 4740 Connecticut Ave. N. W., Washington, District of Columbia 20008 (United States); Chen, P.; Straka, S. [NASA Goddard Space Flight Center, Greenbelt, Maryland 20771 (United States)
1996-03-01
In the early and mid 1980s, there were a number of experiments flown aboard the Space Transportation System (STS) Shuttle to measure contamination accumulation and atomic oxygen erosion effects on various materials. One of these experiments was the Contamination Monitoring Package (CMP), designed and built at the National Aeronautics and Space Administration (NASA) Goddard Space Flight Center (GSFC). The CMP was a small, easily integrated instrument which basically consisted of a box with four Temperature Controlled Quartz Crystal Microbalances (TQCMs), a tape recorder, and electronics. The CMP flew on several of the early Shuttle missions including STS-3, 8, and 11. The focus of this paper is to present the results of the CMP experiment flown on the STS-8 mission. This CMP mission was designed to measure atomic oxygen erosion of several different materials, including erosion of carbon from a TQCM. This paper presents the data and discusses the results from the STS-8 CMP experiment and seeks to establish a correlation model between predicted atomic oxygen densities and the carbon erosion rates observed during the STS-8 mission. {copyright} {ital 1996 American Institute of Physics.}
Caffau, E; Bonifacio, P; Faraggiana, R; Steffen, M; Freytag, B; Kamp, I; Ayres, T R
2010-01-01
The use of hydrodynamical simulations, the selection of atomic data, and the computation of deviations from local thermodynamical equilibrium for the analysis of the solar spectra have implied a downward revision of the solar metallicity. We are in the process of using the latest simulations computed with the CO5BOLD code to reassess the solar chemical composition. We determine the solar photospheric carbon abundance by using a radiation-hydrodynamical CO5BOLD model, and compute the departures from local thermodynamical equilibrium by using the Kiel code. We measure equivalent widths of atomic CI lines on high resolution, high signal-to-noise ratio solar atlases. Deviations from local thermodynamic equilibrium are computed in 1D with the Kiel code. Our recommended value for the solar carbon abundance, relies on 98 independent measurements of observed lines and is A(C)=8.50+-0.06, the quoted error is the sum of statistical and systematic error. Combined with our recent results for the solar oxygen and nitrogen...
Hong, Kijoo; Cho, Moonkyu; Kim, Sang Ouk
2015-01-28
Operating voltage enhancement is an effective route for high energy density supercapacitors. Unfortunately, widely used activated carbon electrode generally suffers from poor electrochemical stability over 2.5 V. Here we present atomic layer deposition (ALD) encapsulation of activated carbons for high voltage stable supercapacitors. Two-nanometer-thick Al2O3 dielectric layers are conformally coated at activated carbon surface by ALD, well-maintaining microporous morphology. Resultant electrodes exhibit excellent stability at 3 V operation with 39% energy density enhancement from 2.5 V operation. Because of the protection of surface functional groups and reduction of electrolyte degradation, 74% of initial voltage was maintained 50 h after full charge, and 88% of capacitance was retained after 5000 cycles at 70 °C accelerated test, which correspond to 31 and 17% improvements from bare activated carbon, respectively. This ALD-based surface modification offers a general method to enhance electrochemical stability of carbon materials for diverse energy and environmental applications.
The significant role of covalency in determining the ground state of cobalt phthalocyanines molecule
Directory of Open Access Journals (Sweden)
Jing Zhou
2016-03-01
Full Text Available To shed some light on the metal 3d ground state configuration of cobalt phthalocyanines system, so far in debate, we present an investigation by X-ray absorption spectroscopy (XAS at Co L2,3 edge and theoretical calculation. The density functional theory calculations reveal highly anisotropic covalent bond between central cobalt ion and nitrogen ligands, with the dominant σ donor accompanied by weak π-back acceptor interaction. Our combined experimental and theoretical study on the Co-L2,3 XAS spectra demonstrate a robust ground state of 2A1g symmetry that is built from 73% 3d7 character and 27% 3 d 8 L ¯ ( L ¯ denotes a ligand hole components, as the first excited-state with 2Eg symmetry lies about 158 meV higher in energy. The effect of anisotropic and isotropic covalency on the ground state was also calculated and the results indicate that the ground state with 2A1g symmetry is robust in a large range of anisotropic covalent strength while a transition of ground state from 2A1g to 2Eg configuration when isotropic covalent strength increases to a certain extent. Here, we address a significant anisotropic covalent effect of short Co(II-N bond on the ground state and suggest that it should be taken into account in determining the ground state of analogous cobalt complexes.
Ground-state characterizations of systems predicted to exhibit L11 or L13 crystal structures
Nelson, Lance J.; Hart, Gus L. W.; Curtarolo, Stefano
2012-02-01
Despite their geometric simplicity, the crystal structures L11 (CuPt) and L13 (CdPt3) do not appear as ground states experimentally, except in Cu-Pt. We investigate the possibility that these phases are ground states in other binary intermetallic systems, but overlooked experimentally. Via the synergy between high-throughput and cluster-expansion computational methods, we conduct a thorough search for systems that may exhibit these phases and calculate order-disorder transition temperatures when they are predicted. High-throughput calculations predict L11 ground states in the systems Ag-Pd, Ag-Pt, Cu-Pt, Pd-Pt, Li-Pd, Li-Pt, and L13 ground states in the systems Cd-Pt, Cu-Pt, Pd-Pt, Li-Pd, Li-Pt. Cluster expansions confirm the appearance of these ground states in some cases. In the other cases, cluster expansion predicts unsuspected derivative superstructures as ground states. The order-disorder transition temperatures for all L11/L13 ground states were found to be sufficiently high that their physical manifestation may be possible.
Misak, H. E.; Mall, S.
2016-12-01
Carbon nanotube (CNT)-yarn was evaluated for the survivability under hazardous space environmental conditions which were thermal fatigue, atomic oxygen and additive effect of these two exposures. Its tensile strength, tenacity, stiffness, strain to failure and electrical conductivity were characterized at the two extreme space temperatures of -150 and 120 °C before and after exposure to these environmental conditions. Tensile strength, stiffness and electrical conductivity of unexposed CNT yarn increased at the cryogenic temperature relative to at the elevated temperature. There was no change in the tensile properties after exposure to the space environmental conditions when measured at the elevated and cryogenic temperatures. Electrical conductivity decreased after exposure to three hazardous environments involving thermal fatigue, but it had no or small decrease when exposed to atomic oxygen only. No additive effect of thermal fatigue followed by atomic oxygen or by atomic oxygen followed by thermal fatigue environments on the CNTs' tensile properties and electrical conductivity was observed. Considering the low density 0.59 g/cc and good resistant to the extreme hazardous space environment, CNT-yarns have potential for applications in spacecraft and satellites.
Role of atomic transverse migration in growth of diamond-like carbon films
Institute of Scientific and Technical Information of China (English)
Ma Tian-Bao; Hu Yuan-Zhong; Wang Hui
2007-01-01
The growth of diamond-like carbon (DLC) films is studied using molecular dynamics simulations. The effect of impact angle on film structure is carefully studied, which shows that the transverse migration of the incident atoms is the main channel of film relaxation. A transverse-migration-induced film relaxation model is presented to elucidate the process of film relaxation which advances the original model of subplantation. The process of DLC film growth on a rough surface is also investigated, as well as the evolution of microstructure and surface morphology of the film. A preferential-to-homogeneous growth mode and a smoothing of the film are observed, which are due to the transverse migration of the incident atoms.
Velocity distribution of carbon and oxygen atoms in front of a tokamak limiter
Bogen, P.; Rusbüldt, D.
1992-12-01
From the Doppler-broadened emission profiles of a CI line ( 3P 2→ 3P 20, λ=909.5 nm) and of an OI line ( 3P 2,1,0→ 3S 10, λ=844.6 nm), the velocity distribution of carbon and oxygen atoms in front of a graphite limiter has been deduced. For the π-component of the CI line, the Zeeman splitting is negligible, but for the π-components of the OI line, the Paschen-Back effect has to be taken into account. The contribution of chemical and physical sputtering to the release of impurities under various experimental conditions has been investigated at the tip of the limiter. For C atoms, chemical sputtering dominates at low boundary temperatures, and physical sputtering at high temperature. For oxygen, chemical sputtering is always indicated to be the more efficient process.
Ground State and Charge Renormalization in a Nonlinear Model of Relativistic Atoms
Gravejat, Philippe; Sere, Eric
2007-01-01
We study the reduced Bogoliubov-Dirac-Fock (BDF) energy which allows to describe relativistic electrons interacting with the Dirac sea, in an external electrostatic potential. The model can be seen as a mean-field approximation of Quantum Electrodynamics (QED) where photons and the so-called exchange term are neglected. A state of the system is described by its one-body density matrix, an infinite rank self-adjoint operator which is a compact perturbation of the negative spectral projector of the free Dirac operator (the Dirac sea). We study the minimization of the reduced BDF energy under a charge constraint. We prove the existence of minimizers for a large range of values of the charge, and any positive value of the coupling constant $\\alpha$. Our result covers neutral and positively charged molecules, provided that the positive charge is not large enough to create electron-positron pairs. We also prove that the density of any minimizer is an $L^1$ function and compute the effective charge of the system, re...
A remark on ground state of boundary Izergin-Korepin model
Kojima, Takeo
2011-01-01
We study the ground state of the boundary Izergin-Korepin model. The boundary Izergin-Korepin model is defined by so-called $R$-matrix and $K$-matrix for $U_q(A_2^{(2)})$ which satisfy Yang-Baxter equation and boundary Yang-Baxter equation respectively. The ground state associated with identity $K$-matrix $K(z)=id$ was constructed in earlier study [Yang and Zhang, Nucl.Phys.B596,495-(2001)]. We construct the free field realization of the ground state associated with nontrivial diagonal $K$-matrix.
Characterization of ground state entanglement by single-qubit operations and excitation energies
Giampaolo, S M; Illuminati, F; Verrucchi, P; Giampaolo, Salvatore M.; Illuminati, Fabrizio; Siena, Silvio De; Verrucchi, Paola
2006-01-01
We consider single-qubit unitary operations and study the associated excitation energies above the ground state of interacting quantum spins. We prove that there exists a unique operation such that the vanishing of the corresponding excitation energy determines a necessary and sufficient condition for the separability of the ground state. We show that the energy difference associated to factorization exhibits a monotonic behavior with the one-tangle and the entropy of entanglement, including non analiticity at quantum critical points. The single-qubit excitation energy thus provides an independent, directly observable characterization of ground state entanglement, and a simple relation connecting two universal physical resources, energy and nonlocal quantum correlations.
Stevenson, I C; Chen, Y P; Elliott, D S
2016-01-01
We report a newly observed photoassociation resonance in $^7$Li-$^{85}$Rb, a mixed $2(1) - 4(1)$ excited state, that spontaneously decays to the rovibronic ground state. This resonance between ultracold Li and Rb is the strongest ground state molecule-forming photoassociation line observed in LiRb, and forms deeply bound $X \\: ^1\\Sigma^+$ molecules in large numbers. The production rate of the $v=0 \\ J=0$ rovibrational ground state is $\\sim 1.5 \\times 10^{4}$ molecules/s.
Slow ground state molecules from matrix isolation sublimation
Oliveira, Alvaro N; Alves, Bruno X; Silva, Bruno A; Wolff, Wania; Cesar, Claudio L
2014-01-01
We describe the generation and properties of a cryogenic beam of $^7$Li$_2$ dimers from sublimation of a neon matrix where lithium atoms have been implanted via laser ablation of solid precursors of metallic lithium or lithium hydride (LiH). Different sublimation regimes lead to pulsed molecular beams with different temperatures, densities and forward velocities. With laser absorption spectroscopy these parameters were measured using the molecular $^7$Li$_2$ (R) transitions A$^1\\Sigma_u^+(v'=4,J'=J''+1)\\leftarrow $X$^1\\Sigma_g^+ (v''=0,J''=0,1,3)$. In a typical regime, sublimating a matrix at 16 K, translational temperatures of 6--8 K with a drift velocity of 130 m$\\,$s$^{-1}$ in a free expanding pulsed beam with molecular density of 10$^9$ cm$^{-3}$, averaged along the laser axis, were observed. Rotational temperatures around 5--7 K were obtained. In recent experiments we were able to monitor the atomic Li signal -- in the D2 line -- concomitantly with the molecular signal in order to compare them as a funct...
Building a multi-walled carbon nanotube-based mass sensor with the atomic force microscope
DEFF Research Database (Denmark)
Mateiu, Ramona Valentina; Kuhle, A.; Marie, Rodolphe Charly Willy;
2005-01-01
We report an approach for building a mass sensor based on multi-walled carbon nanotubes (MWCNT). We propose a method with a great potential for the positioning of MWCNTs based on self-assembly onto patterned hydrophilic areas. For the experiments ultra flat mica substrates covered with gold...... are used. The gold substrate is first covered with hydrophobic thiol molecules: octadecanthiol. The octadecanthiol molecules are then selectively removed from small areas by nanoshaving the gold substrate with the tip of an atomic force microscope (AFM) operating in contact mode. Hydrophilic thiols (2...
NANOMECHANICAL MAPPING OF CARBON BLACK REINFORCED NATURAL RUBBER BY ATOMIC FORCE MICROSCOPY
Institute of Scientific and Technical Information of China (English)
Toshio Nishi; Hideyuki Nukaga; So Fujinami; Ken Nakajima
2007-01-01
Atomic force microscopy (AFM) has the advantage of obtaining mechanical properties as well as topographic information at the same time. By analyzing force-distance curves measured over two-dimensional area using Hertzian contact mechanics, Young's modulus mapping was obtained with nanometer-scale resolution. Furthermore, the sample deformation by the force exerted was also estimated from the force-distance curve analyses. We could thus reconstruct a real topographic image by incorporating apparent topographic image with deformation image. We applied this method to carbon black reinforced natural rubber to obtain Young's modulus distribution image together with reconstructed real topographic image.Then we were able to recognize three regions; rubber matrix, carbon black (or bound rubber) and intermediate regions.Though the existence of these regions had been investigated by pulsed nuclear magnetic resonance, this paper would be the first to report on the quantitative evaluation of the interfacial region in real space.
Institute of Scientific and Technical Information of China (English)
LIU, Shu-Shea; XIA, Zhi-Ning; CAI, Shao-Xi; LIU, Yan
2000-01-01
A novel atomic electronegative distance vector (AEDV) has been developed to express the chemical environment of various chemically equivalent carbon atoms in alcohols and alkanes.Combining AEDV and γ parameter, four five-parameter Iinear relationship equations of chemical shift for four types of carbon atoms are created by using multiple linear regression.Correlation coefficients are R = 0.9887, 0.9972, 0.9978 and 0.9968 and roots of mean square error are RMS = 0.906, 0.821, 1.091and 1.091of four types of carbons, i.e., type1,2, 3, and 4 for primary, secondary, tertiary, and quaternary carbons, respectively. The stability and prediction capacity for external samples of four models have been tested by cross- validation.
Directory of Open Access Journals (Sweden)
Alberto Milani
2015-02-01
Full Text Available Graphene, nanotubes and other carbon nanostructures have shown potential as candidates for advanced technological applications due to the different coordination of carbon atoms and to the possibility of π-conjugation. In this context, atomic-scale wires comprised of sp-hybridized carbon atoms represent ideal 1D systems to potentially downscale devices to the atomic level. Carbon-atom wires (CAWs can be arranged in two possible structures: a sequence of double bonds (cumulenes, resulting in a 1D metal, or an alternating sequence of single–triple bonds (polyynes, expected to show semiconducting properties. The electronic and optical properties of CAWs can be finely tuned by controlling the wire length (i.e., the number of carbon atoms and the type of termination (e.g., atom, molecular group or nanostructure. Although linear, sp-hybridized carbon systems are still considered elusive and unstable materials, a number of nanostructures consisting of sp-carbon wires have been produced and characterized to date. In this short review, we present the main CAW synthesis techniques and stabilization strategies and we discuss the current status of the understanding of their structural, electronic and vibrational properties with particular attention to how these properties are related to one another. We focus on the use of vibrational spectroscopy to provide information on the structural and electronic properties of the system (e.g., determination of wire length. Moreover, by employing Raman spectroscopy and surface enhanced Raman scattering in combination with the support of first principles calculations, we show that a detailed understanding of the charge transfer between CAWs and metal nanoparticles may open the possibility to tune the electronic structure from alternating to equalized bonds.
Yang, Yonggang
2008-01-01
We investigated the effect of deuteration on the vibrational ground state of the hydrated hydroxide anion using a nine-dimensional quantum dynamical model for the case of J=0. The propagation of the nuclear wave function has been performed with the multi-configuration time-dependent Hartree method which yielded zero-point energies for the normal and fully deuterated species in quantitative agreement with previous diffusion Monte Carlo calculations. According to the zero-point energy the isotopomers having the hydrogen atom in the bridging position are more stable by about 1 kJ/mol as compared to the deuterium case. This holds irrespective of the deuteration state of the two OH groups. We also report the secondary geometric H/D isotope effect on the O--O distance which amounts to an elongation of about 0.005 A for the symmetric isotopomers and 0.009 A in the asymmetric case. Finally, we explore the isotopomer sensitivity of the ground state tunneling splitting due to the torsional motion of the two OH groups.
Institute of Scientific and Technical Information of China (English)
Zeng Hui; Zhao Jun
2012-01-01
In this paper,the energy,equilibrium geometry,and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP,B3P86,CCSD(T),and QCISD(T) methods in conjunction with the 6-311++G(3df,3pd) and cc-pVTZ basis sets.A comparison between the computational results and the experimental values indicates that the B3P86/6-311++G(3df,3pd) method can give better energy calculation results for the PO2 molecule.It is shown that the ground state of the PO2 molecule has C2v symmetry and its ground electronic state is X2A1.The equilibrium parameters of the structure are Rp-O =0.1465 nm,∠OPO =134.96°,and the dissociation energy is Ed =19.218 eV.The bent vibrational frequency v1 =386 cm-1,symmetric stretching frequency v2 =1095 cm-1,and asymmetric stretching frequency v3 =1333 cm-1 are obtained.On the basis of atomic and molecular reaction statics,a reasonable dissociation limit for the ground state of the PO2 molecule is determined.Then the analytic potential energy function of the PO2 molecule is derived using many-body expansion theory.The potential curves correctly reproduce the configurations and the dissociation energy for the PO2 molecule.
Effect of structural disorder on the ground state properties of Co2CrAl Heusler alloy
Zagrebin, Mikhail A.; Sokolovskiy, Vladimir V.; Buchelnikov, Vasiliy D.; Pavlukhina, Oksana O.
2017-08-01
In order to discuss the difference between the available theoretical and experimental values of the total magnetic moment of Co2CrAl Heusler alloy, in this paper we studied the effects of a structural disorder on the magnetic and electronic ground state properties of the alloy studied by means of ab initio and Monte Carlo methods. On the one hand, it is shown that a calculated magnetic ground state of the austenite L21 structure is ferromagnetic, and the alloy demonstrates half-metallic behavior. However, the equilibrium lattice parameter and magnetic moment calculated for ferrimagnetic state (where the Cr atoms are ordered antiferromagnetically) are in better agreement with the available experimental data than the ferromagnetic one. On the other hand, an account of a structural disorder results in a decrease in the magnetic moment to a value close to the experimental. However, systems with a structural disorder are energetically unfavorable in comparison with the ordered L21 structure at zero temperature. Using the calculated exchange coupling parameters in the Heisenberg Hamiltonian, the temperature dependences of magnetization, specific heat, magnetic part of internal energy as well as Helmholtz energy are simulated in the framework of Monte Carlo technique for both ordered and disordered cases. Eventually, it is shown that the disordered structure with smaller magnetization is more stable at higher temperatures. This indicates that the experimental compound might be disordered.
Effect of carbon and alloying solute atoms on helium behaviors in α-Fe
Zhang, Yange; You, Yu-Wei; Xu, Yichun; Liu, C. S.; Chen, J. L.; Luo, G.-N.
2017-02-01
Helium bubbles could strongly degrade the mechanical properties of ferritic steels in fission and fusion systems. The formation of helium bubble is directly affected by the interactions between helium and the compositions in steels, such as solute atoms, carbon and irradiation defects. We thereby performed systematical first-principles calculations to investigate the interactions of solute-helium and carbon-solute-helium. It is found that substitutional helium is more attractive than interstitial helium to all the considered 3p, 4p, 5p and 6p solutes. The attraction between carbon and substitutional helium suggests the carbon-solute-helium complex can be formed stably. By examining the charge density difference and thermal stability, it is found that the ternary complex shows stronger attraction with He than that of solute-helium pair for some solutes (S, Se, In, Te, Pb and Bi) and the complex could existed in iron stably at 700 K. The present theoretical results may be helpful for exploring alloy additions to mitigate the formation of large helium bubbles.
Ground Levels and Ionization Energies for the Neutral Atoms
SRD 111 Ground Levels and Ionization Energies for the Neutral Atoms (Web, free access) Data for ground state electron configurations and ionization energies for the neutral atoms (Z = 1-104) including references.
A Rigorous Investigation on the Ground State of the Penson-Kolb Model
Institute of Scientific and Technical Information of China (English)
YANG Kai-Hua; TIAN Guang-Shan; HAN Ru-Qi
2003-01-01
By using either numerical calculations or analytical methods, such as the bosonization technique, the ground state of the Penson-Kolb model has been previously studied by several groups. Some physicists argued that, as far as the existence of superconductivity in this model is concerned, it is canonically equivalent to the negative-U Hubbard model.However, others did not agree. In the present paper, we shall investigate this model by an independent and rigorous approach. We show that the ground state of the Penson-Kolb model is nondegenerate and has a nonvanishing overlap with the ground state of the negative-U Hubbard model. Furthermore, we also show that the ground states of both the models have the same good quantum numbers and may have superconducting long-range order at the same momentum q ＝ 0. Our results support the equivalence between these models.
Efficient sympathetic motional ground-state cooling of a molecular ion
Wan, Yong; Wolf, Fabian; Schmidt, Piet O
2015-01-01
Cold molecular ions are promising candidates in various fields ranging from precision spectroscopy and test of fundamental physics to ultra-cold chemistry. Control of internal and external degrees of freedom is a prerequisite for many of these applications. Motional ground state cooling represents the starting point for quantum logic-assisted internal state preparation, detection, and spectroscopy protocols. Robust and fast cooling is crucial to maximize the fraction of time available for the actual experiment. We optimize the cooling rate of ground state cooling schemes for single $^{25}\\mathrm{Mg}^{+}$ ions and sympathetic ground state cooling of $^{24}\\mathrm{MgH}^{+}$. In particular, we show that robust cooling is achieved by combining pulsed Raman sideband cooling with continuous quench cooling. Furthermore, we experimentally demonstrate an efficient strategy for ground state cooling outside the Lamb-Dicke regime.
Ground-state energies of the nonlinear sigma model and the Heisenberg spin chains
Zhang, Shoucheng; Schulz, H. J.; Ziman, Timothy
1989-01-01
A theorem on the O(3) nonlinear sigma model with the topological theta term is proved, which states that the ground-state energy at theta = pi is always higher than the ground-state energy at theta = 0, for the same value of the coupling constant g. Provided that the nonlinear sigma model gives the correct description for the Heisenberg spin chains in the large-s limit, this theorem makes a definite prediction relating the ground-state energies of the half-integer and the integer spin chains. The ground-state energies obtained from the exact Bethe ansatz solution for the spin-1/2 chain and the numerical diagonalization on the spin-1, spin-3/2, and spin-2 chains support this prediction.
Mihaila, Bogdan; Heisenberg, Jochen
2000-04-01
We continue the investigations of ground state properties of closed-shell nuclei using the Argonne v18 realistic NN potential, together with the Urbana IX three-nucleon interaction. The ground state wave function is used to calculate the charge form factor and charge density. Starting with the ground state wave function of the closed-shell nucleus, we use the equation of motion technique to calculate the ground state and excited states of a neighboring nucleus. We then generate the corresponding magnetic form factor. We correct for distortions due to the interaction between the electron probe and the nuclear Coulomb field using the DWBA picture. We compare our results with the available experimental data. Even though our presentation will focus mainly on the ^16O and ^15N nuclei, results for other nuclei in the p and s-d shell will also be presented.
Bott periodicity for Z2 symmetric ground states of gapped free-fermion systems
Kennedy, Ricardo
2014-01-01
Building on the symmetry classification of disordered fermions, we give a proof of the proposal by Kitaev, and others, for a "Bott clock" topological classification of free-fermion ground states of gapped systems with symmetries. Our approach differs from previous ones in that (i) we work in the standard framework of Hermitian quantum mechanics over the complex numbers, (ii) we directly formulate a mathematical model for ground states rather than spectrally flattened Hamiltonians, and (iii) we use homotopy-theoretic tools rather than K-theory. Key to our proof is a natural transformation that squares to the standard Bott map and relates the ground state of a d-dimensional system in symmetry class s to the ground state of a (d+1)-dimensional system in symmetry class s+1. This relation gives a new vantage point on topological insulators and superconductors.
Exact ground-state phase diagrams for the spin-3/2 Blume Emery Griffiths model
Canko, Osman; Deviren, Bayram; Keskin, Mustafa
2008-05-01
We have calculated the exact ground-state phase diagrams of the spin-3/2 Ising model using the method that was proposed and applied to the spin-1 Ising model by Dublenych (2005 Phys. Rev. B 71 012411). The calculated, exact ground-state phase diagrams on the diatomic and triangular lattices with the nearest-neighbor (NN) interaction have been presented in this paper. We have obtained seven and 15 topologically different ground-state phase diagrams for J>0 and Jnon-uniform phases. We have also constructed the exact ground-state phase diagrams of the model on the triangular lattice and found 20 and 59 fundamental phase diagrams for J>0 and J<0, respectively, the conditions for the existence of uniform and intermediate phases have also been found.
Vacuum polarization screening corrections to the ground state energy of two-electron ions
Artemiev, A N; Yerokhin, V A
1997-01-01
Vacuum polarization screening corrections to the ground state energy of two-electron ions are calculated in the range $Z=20-100$. The calculations are carried out for a finite nucleus charge distribution.
Directory of Open Access Journals (Sweden)
Natsuko Kojima
2011-01-01
Full Text Available The adsorption of cyclohexene with two sp2 and four sp3 carbon atoms in graphitic slit pores was studied by performing grand canonical Monte Carlo simulation. The molecular arrangement of the cyclohexene on the graphitic carbon wall depends on the pore width. The distribution peak of the sp2 carbon is closer to the pore wall than that of the sp3 carbon except for the pore width of 0.7 nm, even though the Lennard-Jones size of the sp2 carbon is larger than that of the sp3 carbon. Thus, the difference in the interactions of the sp2 and sp3 carbon atoms of cyclohexene with the carbon pore walls is clearly observed in this study. The preferential interaction of sp2 carbon gives rise to a slight tilting of the cyclohexene molecule against the graphitic wall. This is suggestive of a π-π interaction between the sp2 carbon in the cyclohexene molecule and graphitic carbon.
Ground-state entanglement in a three-spin transverse Ising model with energy current
Institute of Scientific and Technical Information of China (English)
Zhang Yong; Liu Dan; Long Gui-Lu
2007-01-01
The ground-state entanglement associated with a three-spin transverse Ising model is studied. By introducing an energy current into the system, a quantum phase transition to energy-current phase may be presented with the variation of external magnetic field; and the ground-state entanglement varies suddenly at the critical point of quantum phase transition. In our model, the introduction of energy current makes the entanglement between any two qubits become maximally robust.
Expectation values of single-particle operators in the random phase approximation ground state.
Kosov, D S
2017-02-07
We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived a practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments for a set of representative molecules.
Ground-State Density Profiles of One-Dimensional Bose Gases with Anisotropic Transversal Confinement
Institute of Scientific and Technical Information of China (English)
HAO Ya-Jiang
2011-01-01
We investigate the ground-state density distributions of interacting one-dimensional Bose gases with anisotropic transversal confinement.Combining the exact ground state energy density of homogeneous bose gases with local density approximation,we determine the density distribution in each interacting regime for different anisotropic parameters.It is shown that the transversal anisotropic parameter changes the density distribution obviously,and the observed density profiles on each orientation exhibit a difference of a factor.
Universal Wave Function Overlap and Universal Topological Data from Generic Gapped Ground States
2014-01-01
We propose a way -- universal wave function overlap -- to extract universal topological data from generic ground states of gapped systems in any dimensions. Those extracted topological data should fully characterize the topological orders with gapped or gapless boundary. For non-chiral topological orders in 2+1D, this universal topological data consist of two matrices, $S$ and $T$, which generate a projective representation of $SL(2,\\mathbb Z)$ on the degenerate ground state Hilbert space on ...
Institute of Scientific and Technical Information of China (English)
WU Feng; HE Pei; CHEN Zu-Yao; JIANG Wan-Quan
2000-01-01
The effect of the shape of suspension particle in electrorheological (ER) fluid on the ground state structure of ER solid is discussed. The results of computation show that the ground state structure will change with the shape of suspension particle. This phenomenon is a kind of phase transitions that takes the shape factors of suspension particle as tuning parameters. The variation-value of interaction energy of the lattice structure of ER solid with the shape factors of suspension particle is sometimes noticeable.
Expectation values of single-particle operators in the random phase approximation ground state
Kosov, D. S.
2017-02-01
We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived a practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments for a set of representative molecules.
Torrens, Francisco
2003-08-01
The interacting induced dipole polarization model implemented in our program POLAR is used for the calculation of the dipole-dipole polarizability alpha. The method is tested with single-wall carbon nanotube models as a function of nanotube radius and elliptical deformation. The results for polarizability follow the same trend as reference calculations performed with our version of the program PAPID. For the zigzag tubes, the polarizability is found to follow a remarkably simple law, that is, it varies as the inverse of the radius. A dramatic effect is also found with elliptical deformation. It is found that the polarizability and related properties can be modified continuously and reversibly by the external radial deformation. These results suggest an interesting technology in which mechanical deformation can control chemical properties of the carbon nanotubes. POLAR calculations differentiate more effectively than PAPID computations among single-wall nanotube models with increasing radial deformation. Different effective polarizabilities are calculated for the atoms at the highest and lowest curvature sites. POLAR calculations discriminate more efficiently than PAPID computations between the effective polarizabilities of the highest and lowest curvature sites. This remarkable and significant tunable polarizability can have important implications for metal coverage of metals on nanotubes and selective adsorption and desorption of foreign atoms and molecules on nanotubes and can lead to a wide variety of technological applications, such as catalysts, hydrogen storage, magnetic tubes, etc.
Patterns of the ground states in the presence of random interactions: nucleon systems
Zhao, Y M; Shimizu, N; Ogawa, K; Yoshinaga, N; Scholten, O
2004-01-01
We present our results on properties of ground states for nucleonic systems in the presence of random two-body interactions. In particular we present probability distributions for parity, seniority, spectroscopic (i.e., in the laboratory framework) quadrupole moments and $\\alpha$ clustering in the ground states. We find that the probability distribution for the parity of the ground states obtained by a two-body random ensemble simulates that of realistic nuclei: positive parity is dominant in the ground states of even-even nuclei while for odd-odd nuclei and odd-mass nuclei we obtain with almost equal probability ground states with positive and negative parity. In addition we find that for the ground states, assuming pure random interactions, low seniority is not favored, no dominance of positive values of spectroscopic quadrupole deformation, and no sign of $\\alpha$-cluster correlations, all in sharp contrast to realistic nuclei. Considering a mixture of a random and a realistic interaction, we observe a sec...
Ground-State Phases of Anisotropic Mixed Diamond Chains with Spins 1 and 1/2
Hida, Kazuo
2014-11-01
The ground-state phases of anisotropic mixed diamond chains with spins 1 and 1/2 are investigated. Both single-site and exchange anisotropies are considered. We find the phases consisting of an array of uncorrelated spin-1 clusters separated by singlet dimers. Except in the simplest case where the cluster consists of a single S = 1 spin, this type of ground state breaks the translational symmetry spontaneously. Although the mechanism leading to this type of ground state is the same as that in the isotropic case, it is nonmagnetic or paramagnetic depending on the competition between two types of anisotropy. We also find the Néel, period-doubled Néel, Haldane, and large-D phases, where the ground state is a single spin cluster of infinite size equivalent to the spin-1 Heisenberg chain with alternating anisotropies. The ground-state phase diagrams are determined for typical sets of parameters by numerical analysis. In various limiting cases, the ground-state phase diagrams are determined analytically. The low-temperature behaviors of magnetic susceptibility and entropy are investigated to distinguish each phase by observable quantities. The relationship of the present model with the anisotropic rung-alternating ladder with spin-1/2 is also discussed.
Energy Technology Data Exchange (ETDEWEB)
Herrero Latorre, C., E-mail: carlos.herrero@usc.es [Universidad de Santiago de Compostela, Dpto. Quimica Analitica, Nutricion y Bromatologia, Facultad de Ciencias, Alfonso X el Sabio s/n, 27002 Lugo (Spain); Alvarez Mendez, J.; Barciela Garcia, J.; Garcia Martin, S.; Pena Crecente, R.M. [Universidad de Santiago de Compostela, Dpto. Quimica Analitica, Nutricion y Bromatologia, Facultad de Ciencias, Alfonso X el Sabio s/n, 27002 Lugo (Spain)
2012-10-24
Highlights: Black-Right-Pointing-Pointer The use of CNTs as sorbent for metal species in solid phase extraction has been described. Black-Right-Pointing-Pointer Physical and chemical strategies for functionalization of carbon nanotubes have been discussed. Black-Right-Pointing-Pointer Published analytical methods concerning solid phase extraction and atomic spectrometric determination have been reviewed. - Abstract: New materials have significant impact on the development of new methods and instrumentation for chemical analysis. From the discovery of carbon nanotubes in 1991, single and multi-walled carbon nanotubes - due to their high adsorption and desorption capacities - have been employed as sorption substrates in solid-phase extraction for the preconcentration of metal species from diverse matrices. Looking for successive improvements in sensitivity and selectivity, in the past few years, carbon nanotubes have been utilized as sorbents for solid phase extraction in three different ways: like as-grown, oxidized and functionalized nanotubes. In the present paper, an overview of the recent trends in the use of carbon nanotubes for solid phase extraction of metal species in environmental, biological and food samples is presented. The determination procedures involved the adsorption of metals on the nanotube surface, their quantitative desorption and subsequent measurement by means of atomic spectrometric techniques such as flame atomic absorption spectrometry, electrothermal atomic absorption spectrometry or inductively coupled plasma atomic emission spectrometry/mass spectrometry, among others. Synthesis, purification and types of carbon nanotubes, as well as the diverse chemical and physical strategies for their functionalization are described. Based on 140 references, the performance and general properties of the applications of solid phase extraction based on carbon nanotubes for metal species atomic spectrometric determination are discussed.
A study of the ground states of CaC2H+2,CaC2D+2 and CaC2H+4
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
The geometries, vibrational frequencies and bind energies are reported for the ground states of CaC2H+2, CaC2D+2 and CaC2H+4. CaC2H+2 and CaC2H+4 equilibrium geometries have C2v symmetry with the metal ion lying in the perpendicular bisector of the C-C bond. The ground state in both CaC2H+2 and CaC2H+4 molecules ia a 2A1 state and the binding in the ground state is mainly electrostatic. For both CaC2H+2 and CaC2H+4 the ligand is only slightly distorted from its free ligand structure, the C-C distance has hardly increased and there is only a very small bending of the H atom away from the Ca atom. This is consistent with the electrostatic nature of the bonding. Two different approaches-Hartree-Fock(HF) and density functional theory methods(DFT)-are used and basis sets here used is 6-311+G(3df,2p). The DFT results are in good agreement with experiments, namely, DFT methods provide the benefits that some more expensive ab initio methods can do, but at essentially HF cost. So it is important to include electron correlation for accurate results in this study.
Breakdown of the Bardeen-Cooper-Schrieffer ground state at a quantum phase transtion.
Energy Technology Data Exchange (ETDEWEB)
Jaramillo, R.; Feng, Y.; Lang, J. C.; Islam, Z.; Srajer, G.; Littlewood, P. B.; Mc Whan, D. B.; Rosenbaum, T. F.; Univ. of Chicago; Univ. of Cambridge; Massachusetts Innst. of Tech.
2009-05-21
Advances in solid-state and atomic physics are exposing the hidden relationships between conventional and exotic states of quantum matter. Prominent examples include the discovery of exotic superconductivity proximate to conventional spin and charge order, and the crossover from long-range phase order to preformed pairs achieved in gases of cold fermions and inferred for copper oxide superconductors. The unifying theme is that incompatible ground states can be connected by quantum phase transitions. Quantum fluctuations about the transition are manifestations of the competition between qualitatively distinct organizing principles, such as a long-wavelength density wave and a short-coherence-length condensate. They may even give rise to 'protected' phases, like fluctuation-mediated superconductivity that survives only in the vicinity of an antiferromagnetic quantum critical point. However, few model systems that demonstrate continuous quantum phase transitions have been identified, and the complex nature of many systems of interest hinders efforts to more fully understand correlations and fluctuations near a zero-temperature instability. Here we report the suppression of magnetism by hydrostatic pressure in elemental chromium, a simple cubic metal that demonstrates a subtle form of itinerant antiferromagnetism formally equivalent to the Bardeen-Cooper-Schrieffer (BCS) state in conventional superconductors. By directly measuring the associated charge order in a diamond anvil cell at low temperatures, we find a phase transition at pressures of 10 GPa driven by fluctuations that destroy the BCS-like state but preserve the strong magnetic interaction between itinerant electrons and holes. Chromium is unique among stoichiometric magnetic metals studied so far in that the quantum phase transition is continuous, allowing experimental access to the quantum singularity and a direct probe of the competition between conventional and exotic order in a theoretically
Adamczak, A; Bakalov, D; Baldazzi, G; Bertoni, R; Bonesini, M; Bonvicini, V; Campana, G; Carbone, R; Cervi, T; Chignoli, F; Clemenza, M; Colace, L; Curioni, A; Danailov, M; Danev, P; D'Antone, I; De, A; De, C; De, M; Furini, M; Fuschino, F; Gadejisso-Tossou, K; Guffanti, D; Iaciofano, A; Ishida, K; Iugovaz, D; Labanti, C; Maggi, V; Margotti, A; Marisaldi, M; Mazza, R; Meneghini, S; Menegolli, A; Mocchiutti, E; Moretti, M; Morgante, G; Nardò, R; Nastasi, M; Niemela, J; Previtali, E; Ramponi, R; Rachevski, A; P., L; Rossella, M; Rossi, P L; Somma, F; Stoilov, M; Stoychev, L; Tomaselli, A; Tortora, L; Vacchi, A; Vallazza, E; Zampa, G; Zuffa, M
2016-01-01
The high precision measurement of the hyperfine splitting of the muonic-hydrogen atom ground state with pulsed and intense muon beam requires careful technological choices both in the construction of a gas target and of the detectors. In June 2014, the pressurized gas target of the FAMU experiment was exposed to the low energy pulsed muon beam at the RIKEN RAL muon facility. The objectives of the test were the characterization of the target, the hodoscope and the X-ray detectors. The apparatus consisted of a beam hodoscope and X-rays detectors made with high purity Germanium and Lanthanum Bromide crystals. In this paper the experimental setup is described and the results of the detector characterization are presented.
Magnetic ground state of Ti{sub 1-x}Sc{sub x}Fe{sub 2} system
Energy Technology Data Exchange (ETDEWEB)
Saoudi, M.; Deportes, J.; Ouladdiaf, B. E-mail: ouladdiaf@ill.fr
2001-06-01
The magnetic ground states of the Laves phases Ti{sub 1-x}Sc{sub x}Fe{sub 2} system have been investigated by means of powder neutron diffraction and magnetisation techniques. For x=0.23, a transition is observed from a collinear ferromagnet along the c-axis to a canted one at T{sub f}=200 K. For x=0.27, 0.3, 0.33, an additional first-order transition is observed at T{sub t1}{approx}120 K accompanied by a large magnetovolume anomaly associated to a jump of the magnetic moment of the Fe atoms at the 2a site. The magnetic moment instability in a frustrated lattice should be considered to interpret this transition, although most of the other magnetic states can be discussed within Moriya's theory for itinerant electron systems with competing ferromagnetic and antiferromagnetic spin fluctuations.
Wang, Biwei; Wang, Xinxia; Zou, Jinxiang; Yan, Yancui; Xie, Songhai; Hu, Guangzhi; Li, Yanguang; Dong, Angang
2017-03-08
Iron and nitrogen codoped carbons (Fe-N-C) have attracted increasingly greater attention as electrocatalysts for oxygen reduction reaction (ORR). Although challenging, the synthesis of Fe-N-C catalysts with highly dispersed and fully exposed active sites is of critical importance for improving the ORR activity. Here, we report a new type of graphitic Fe-N-C catalysts featuring numerous Fe single atoms anchored on a three-dimensional simple-cubic carbon framework. The Fe-N-C catalyst, derived from self-assembled Fe3O4 nanocube superlattices, was prepared by in situ ligand carbonization followed by acid etching and ammonia activation. Benefiting from its homogeneously dispersed and fully accessible active sites, highly graphitic nature, and enhanced mass transport, our Fe-N-C catalyst outperformed Pt/C and many previously reported Fe-N-C catalysts for ORR. Furthermore, when used for constructing the cathode for zinc-air batteries, our Fe-N-C catalyst exhibited current and power densities comparable to those of the state-of-the-art Pt/C catalyst.
Stano, Kelly L; Carroll, Murphy; Padbury, Richard; McCord, Marian; Jur, Jesse S; Bradford, Philip D
2014-11-12
Atomic layer deposition (ALD) can be used to coat high aspect ratio and high surface area substrates with conformal and precisely controlled thin films. Vertically aligned arrays of multiwalled carbon nanotubes (MWCNTs) with lengths up to 1.5 mm were conformally coated with alumina from base to tip. The nucleation and growth behaviors of Al2O3 ALD precursors on the MWCNTs were studied as a function of CNT surface chemistry. CNT surfaces were modified through a series of post-treatments including pyrolytic carbon deposition, high temperature thermal annealing, and oxygen plasma functionalization. Conformal coatings were achieved where post-treatments resulted in increased defect density as well as the extent of functionalization, as characterized by X-ray photoelectron spectroscopy and Raman spectroscopy. Using thermogravimetric analysis, it was determined that MWCNTs treated with pyrolytic carbon and plasma functionalization prior to ALD coating were more stable to thermal oxidation than pristine ALD coated samples. Functionalized and ALD coated arrays had a compressive modulus more than two times higher than a pristine array coated for the same number of cycles. Cross-sectional energy dispersive X-ray spectroscopy confirmed that Al2O3 could be uniformly deposited through the entire thickness of the vertically aligned MWCNT array by manipulating sample orientation and mounting techniques. Following the ALD coating, the MWCNT arrays demonstrated hydrophilic wetting behavior and also exhibited foam-like recovery following compressive strain.
Energy Technology Data Exchange (ETDEWEB)
Tawancy, H.M., E-mail: tawancy@kfupm.edu.sa [Center for Engineering Research, Research Institute, King Fahd University of Petroleum and Minerals, KFUPM Box 1639, Dhahran 31261 (Saudi Arabia); Aboelfotoh, M.O., E-mail: oaboelfotoh@gmail.com [Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27606 (United States)
2014-05-01
We have studied the effect of atom arrangements in the ground state structures of substitutional ordered alloys on their mechanical properties using nickel–molybdenum-based alloys as model systems. Three alloys with nominal compositions of Ni–19.43 at% Mo, Ni–18.53 at% Mo–15.21 at% Cr and Ni–18.72 at% Mo–6.14 at% Nb are included in the study. In agreement with theoretical predictions, the closely related Pt{sub 2}Mo-type, DO{sub 22} and D1{sub a} superlattices with similar energies are identified by electron diffraction of ground state structures, which can directly be derived from the parent disordered fcc structure by minor atom rearrangements on {420}{sub fcc} planes. The three superlattices are observed to coexist during the disorder–order transformation at 700 °C with the most stable superlattice being determined by the exact chemical composition. Although most of the slip systems in the parent disordered fcc structure are suppressed, many of the twinning systems remain operative in the superlattices favoring deformation by twinning, which leads to considerable strengthening while maintaining high ductility levels. Both the Pt{sub 2}Mo-type and DO{sub 22} superlattices are distinguished by high strength and high ductility due to their nanoscale microstructures, which have high thermal stability. However, the D1{sub a} superlattice is found to exhibit poor thermal stability leading to considerable loss of ductility, which has been correlated with self-induced recrystallization by migration of grain boundaries.
Growth of Few-Layer Graphene on Sapphire Substrates by Directly Depositing Carbon Atoms
Institute of Scientific and Technical Information of China (English)
KANG Chao-Yang; TANG Jun; LIU Zhong-Liang; LI Li-Min; YAN Wen-Sheng; WEI Shi-Qiang; XU Peng-Shou
2011-01-01
Few-layer graphene (FLG) is successfully grown on sapphire substrates by directly depositing carbon atoms at the substrate temperature of 1300℃ in a molecular beam epitaxy chamber.The reflection high energy diffraction,Raman spectroscopy and near-edge x-ray absorption fine structure are used to characterize the sample,which confirm the formation of graphene layers.The mean domain size of FLG is around 29.2 nm and the layer number is about 2-3.The results demonstrate that the grown FLG displays a turbostratic stacking structure similar to that of the FLG produced by annealing C-terminated a-SiC surface.Graphene,a monolayer of sp2-bonded carbon atoms,is a quasi two-dimensional (2D) material.It has attracted great interest because of its distinctive band structure and physical properties.[1] Graphene can now be obtained by several different approaches including micromechanical[1] and chemical[2] exfoliation of graphite,epitaxial growth on hexagonal SiC substrates by Si sublimation in vacuum,[3] and CVD growth on metal substrates.[4] However,these preparation methods need special substrates,otherwise,in order to design microelectronic devices,the prepared graphene should be transferred to other appropriate substrates.Thus the growth of graphene on the suitable substrates is motivated.%Few-layer graphene (FLG) is successfully grown on sapphire substrates by directly depositing carbon atoms at the substrate temperature of 1300℃ in a molecular beam epitaxy chamber. The reflection high energy diffraction, Raman spectroscopy and near-edge x-ray absorption fine structure are used to characterize the sample, which confirm the formation of graphene layers. The mean domain size of FLG is around 29.2nm and the layer number is about 2-3. The results demonstrate that the grown FLG displays a turbostratic stacking structure similar to that of the FLG produced by annealing C-terminated α-SiC surface.
Bondarenko, Natalya V; Nedolya, Anatoliy V
2017-12-01
The energy of the isolated iron-nickel nanocluster was calculated by molecular mechanics method using Lennard-Jones potential. The cluster included a carbon atom that drifted from an inside octahedral interstice to a tetrahedral interstice in [Formula: see text] direction and after that in direction to the surface. In addition, one of 14 iron atoms was replaced by a nickel atom, the position of which was changing during simulation.The energy of the nanocluster was estimated at the different interatomic distances. As a result of simulation, the optimal interatomic distances of Fe-Ni-C nanocluster was chosen for the simulation, in which height of the potential barrier was maximal and face-centered cubic (FCC) nanocluster was the most stable.It is shown that there were three main positions of a nickel atom that significantly affected nanocluster's energy.The calculation results indicated that position of the carbon atom in the octahedral interstice was more energetically favorable than tetrahedral interstice in the case of FCC nanocluster. On the other side, the potential barrier was smaller in the direction [Formula: see text] than in the direction .This indicates that there are two ways for carbon atom to drift to the surface of the nanocluster.
Energy Technology Data Exchange (ETDEWEB)
Ghavamian, Ali, E-mail: alighavamian@yahoo.com [Department of Mechanical Engineering, Faculty of Engineering, University of Malaya, 50603, Kuala Lumpur (Malaysia); Andriyana, Andri, E-mail: andri.andriyana@um.edu.my [Department of Mechanical Engineering, Faculty of Engineering, University of Malaya, 50603, Kuala Lumpur (Malaysia); Chin, Ang Bee, E-mail: amelynang@um.edu.my [Department of Mechanical Engineering, Faculty of Engineering, University of Malaya, 50603, Kuala Lumpur (Malaysia); Öchsner, Andreas, E-mail: andreas.oechsner@gmail.com [Griffith School of Engineering, Griffith University, Gold Coast Campus, Southport, 4222 (Australia)
2015-08-15
The finite element method was employed for the numerical simulation of hetero-junction carbon nanotubes with all possible connection types and their corresponding fundamental homogeneous tubes. Then, atomically defective hetero-junction carbon nanotubes were modeled by introducing silicon impurities and vacant sites into their structures. Finally, the elastic and shear moduli of all the models were evaluated under tensile and torsional loads, based on the assumption of linear-elastic deformation of these nanomaterials. The results showed that armchair and zigzag carbon nanotubes have the highest Young's and shear moduli respectively, among homogeneous carbon nanotubes. The mechanical tests on the hetero-junction carbon nanotubes revealed that these nanotube types have lower moduli when compared to their fundamental tubes. It was clearly observed that armchair–armchair and zigzag–zigzag hetero-junction carbon nanotubes have the highest Young's modulus among the hetero-junction carbon nanotubes while the shear modulus peaks were seen in zigzag-zigzag models. On the other hand, the lowest values for the Young's and shear moduli of hetero-junction carbon nanotubes were obtained for the models with armchair-zigzag kinks. It was also discovered that the atomic defects in the structure of hetero-junction carbon nanotubes lead to a decrease in their Young's and shear moduli which seems to follow a linear trend and could be expressed by a mathematical relation in terms of the amount of the atomic defect in their structures which could be used for the prediction of the tensile and torsional strength of the atomically defective hetero-junction carbon nanotubes for their proper selection and applications in nanoindustry. - Graphical abstract: Display Omitted - Highlights: • Hetero-junction and homogeneous carbon nanotubes are numerically simulated. • Two atomic defects i.e. Si-doping and carbon vacancy are introduced to the models. • Influence of
Single-walled carbon nanotubes coated with ZnO by atomic layer deposition
Pal, Partha P.; Gilshteyn, Evgenia; Jiang, Hua; Timmermans, Marina; Kaskela, Antti; Tolochko, Oleg V.; Kurochkin, Alexey V.; Karppinen, Maarit; Nisula, Mikko; Kauppinen, Esko I.; Nasibulin, Albert G.
2016-12-01
The possibility of ZnO deposition on the surface of single-walled carbon nanotubes (SWCNTs) with the help of an atomic layer deposition (ALD) technique was successfully demonstrated. The utilization of pristine SWCNTs as a support resulted in a non-uniform deposition of ZnO in the form of nanoparticles. To achieve uniform ZnO coating, the SWCNTs first needed to be functionalized by treating the samples in a controlled ozone atmosphere. The uniformly ZnO coated SWCNTs were used to fabricate UV sensing devices. An UV irradiation of the ZnO coated samples turned them from hydrophobic to hydrophilic behaviour. Furthermore, thin films of the ZnO coated SWCNTs allowed us switch p-type field effect transistors made of pristine SWCNTs to have ambipolar characteristics.
Electrochemical behavior of adrenaline at the carbon atom wire modified electrode
Energy Technology Data Exchange (ETDEWEB)
Xue Kuanhong [Chemistry Department, Nanjing Normal University, Jiangsu Engineering Research Center for Bio-medical Function Materials, 122 NingHai Road, Nanjing, JiangSu 210097 (China)], E-mail: khxue@njnu.edu.cn; Liu Jiamei [Chemistry Department, Nanjing Normal University, Jiangsu Engineering Research Center for Bio-medical Function Materials, 122 NingHai Road, Nanjing, JiangSu 210097 (China); Wei Ribing [Chemistry Department, Nanjing Normal University, Jiangsu Engineering Research Center for Bio-medical Function Materials, 122 NingHai Road, Nanjing, JiangSu 210097 (China); Chen Shaopeng [Chemistry Department, Nanjing Normal University, Jiangsu Engineering Research Center for Bio-medical Function Materials, 122 NingHai Road, Nanjing, JiangSu 210097 (China)
2006-09-11
Electrochemical behavior of adrenaline at an electrode modified by carbon atom wires (CAWs), a new material, was investigated by cyclic voltammetry combined with UV-vis spectrometry, and forced convection method. As to the electrochemical response of redox of adrenaline/adrenalinequinone couple in 0.50 M H{sub 2}SO{sub 4}, at a nitric acid treated CAW modified electrode, the anodic and cathodic peak potentials E {sub pa} and E {sub pc} shifted by 87 mV negatively and 139 mV in the positive direction, respectively, and standard heterogeneous rate constant k {sup 0} increased by 16 times compared to the corresponding bare electrode, indicating the extraordinary activity of CAWs in electrocatalysis for the process.
Yazdani, Nuri; Chawla, Vipin; Edwards, Eve; Wood, Vanessa; Park, Hyung Gyu; Utke, Ivo
2014-01-01
Many energy conversion and storage devices exploit structured ceramics with large interfacial surface areas. Vertically aligned carbon nanotube (VACNT) arrays have emerged as possible scaffolds to support large surface area ceramic layers. However, obtaining conformal and uniform coatings of ceramics on structures with high aspect ratio morphologies is non-trivial, even with atomic layer deposition (ALD). Here we implement a diffusion model to investigate the effect of the ALD parameters on coating kinetics and use it to develop a guideline for achieving conformal and uniform thickness coatings throughout the depth of ultra-high aspect ratio structures. We validate the model predictions with experimental data from ALD coatings of VACNT arrays. However, the approach can be applied to predict film conformality as a function of depth for any porous topology, including nanopores and nanowire arrays.
Directory of Open Access Journals (Sweden)
Nuri Yazdani
2014-03-01
Full Text Available Many energy conversion and storage devices exploit structured ceramics with large interfacial surface areas. Vertically aligned carbon nanotube (VACNT arrays have emerged as possible scaffolds to support large surface area ceramic layers. However, obtaining conformal and uniform coatings of ceramics on structures with high aspect ratio morphologies is non-trivial, even with atomic layer deposition (ALD. Here we implement a diffusion model to investigate the effect of the ALD parameters on coating kinetics and use it to develop a guideline for achieving conformal and uniform thickness coatings throughout the depth of ultra-high aspect ratio structures. We validate the model predictions with experimental data from ALD coatings of VACNT arrays. However, the approach can be applied to predict film conformality as a function of depth for any porous topology, including nanopores and nanowire arrays.
Mandrà, Salvatore; Zhu, Zheng; Katzgraber, Helmut G.
2017-02-01
We study the performance of the D-Wave 2X quantum annealing machine on systems with well-controlled ground-state degeneracy. While obtaining the ground state of a spin-glass benchmark instance represents a difficult task, the gold standard for any optimization algorithm or machine is to sample all solutions that minimize the Hamiltonian with more or less equal probability. Our results show that while naive transverse-field quantum annealing on the D-Wave 2X device can find the ground-state energy of the problems, it is not well suited in identifying all degenerate ground-state configurations associated with a particular instance. Even worse, some states are exponentially suppressed, in agreement with previous studies on toy model problems [New J. Phys. 11, 073021 (2009), 10.1088/1367-2630/11/7/073021]. These results suggest that more complex driving Hamiltonians are needed in future quantum annealing machines to ensure a fair sampling of the ground-state manifold.
Estimating the ground-state probability of a quantum simulation with product-state measurements
Directory of Open Access Journals (Sweden)
Bryce eYoshimura
2015-10-01
Full Text Available .One of the goals in quantum simulation is to adiabatically generate the ground state of a complicated Hamiltonian by starting with the ground state of a simple Hamiltonian and slowly evolving the system to the complicated one. If the evolution is adiabatic and the initial and final ground states are connected due to having the same symmetry, then the simulation will be successful. But in most experiments, adiabatic simulation is not possible because it would take too long, and the system has some level of diabatic excitation. In this work, we quantify the extent of the diabatic excitation even if we do not know {it a priori} what the complicated ground state is. Since many quantum simulator platforms, like trapped ions, can measure the probabilities to be in a product state, we describe techniques that can employ these simple measurements to estimate the probability of being in the ground state of the system after the diabatic evolution. These techniques do not require one to know any properties about the Hamiltonian itself, nor to calculate its eigenstate properties. All the information is derived by analyzing the product-state measurements as functions of time.
LDA + U study of Pu and PuO{sub 2} on ground state with spin-orbital coupling
Energy Technology Data Exchange (ETDEWEB)
Wang Hao, E-mail: haowangfp@gmail.com [International Research Center for Nuclear Materials Science, Institute for Materials Research, Tohoku University, Narita-cho 2145-2, Oarai-machi, Ibaraki, 311-1313 (Japan); Konashi, Kenji [International Research Center for Nuclear Materials Science, Institute for Materials Research, Tohoku University, Narita-cho 2145-2, Oarai-machi, Ibaraki, 311-1313 (Japan)
2012-08-25
Highlights: Black-Right-Pointing-Pointer In our paper, we use spin-orbital coupling to investigate PuO{sub 2}, which is the first time as our knowledge. Black-Right-Pointing-Pointer We also check initially the Jahn-Teller effect of PuO{sub 2}. Black-Right-Pointing-Pointer Based on the Bader charge analysis, the covalency of Pu and O atoms is clearly shown. - Abstract: In order to describe the structural, electronic and thermodynamic properties of {delta}-Pu and PuO{sub 2}, first-principle calculation is performed with spin-orbital coupling. By applying the DFT + U and occupation matrix method, we obtain a good result close to the experimental data. All possible initial occupation matrices are tried to find the ground state. The Jahn-Teller distortion and the spin-orbital effect are discussed. The intermediate coupling is proven by PDOS analysis. Covalency between Pu and O atoms is proven by quantum theory of atoms in molecules. By PDOS, occupation matrix and Bader charge analysis, the 5f configurations of {delta}-Pu and PuO{sub 2} are investigated.
Van der Waals potential and vibrational energy levels of the ground state radon dimer
Sheng, Xiaowei; Qian, Shifeng; Hu, Fengfei
2017-08-01
In the present paper, the ground state van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10 / C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the ground state radon dimer are calculated. 40 vibrational energy levels are observed in the ground state of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.
Spin-Orbit Coupling Controlled J =3 /2 Electronic Ground State in 5 d3 Oxides
Taylor, A. E.; Calder, S.; Morrow, R.; Feng, H. L.; Upton, M. H.; Lumsden, M. D.; Yamaura, K.; Woodward, P. M.; Christianson, A. D.
2017-05-01
Entanglement of spin and orbital degrees of freedom drives the formation of novel quantum and topological physical states. Here we report resonant inelastic x-ray scattering measurements of the transition metal oxides Ca3 LiOsO6 and Ba2 YOsO6 , which reveals a dramatic spitting of the t2 g manifold. We invoke an intermediate coupling approach that incorporates both spin-orbit coupling and electron-electron interactions on an even footing and reveal that the ground state of 5 d3-based compounds, which has remained elusive in previously applied models, is a novel spin-orbit entangled J =3 /2 electronic ground state. This work reveals the hidden diversity of spin-orbit controlled ground states in 5 d systems and introduces a new arena in the search for spin-orbit controlled phases of matter.
Exact many-electron ground states on the diamond Hubbard chain
Gulacsi, Zsolt; Kampf, Arno; Vollhardt, Dieter
2008-03-01
Exact ground states of interacting electrons on the diamond Hubbard chain in a magnetic field are constructed which exhibit a wide range of properties such as flat-band ferromagnetism, correlation induced metallic, half-metallic, or insulating behavior [1]. The properties of these ground states can be tuned by changing the magnetic flux, local potentials, or electron density.The results show that the studied simple one-dimensional structure displays remarkably complex physical properties. The virtue of tuning different ground states through external parameters points to new possibilities for the design of electronic devices which can switch between insulating or conducting and nonmagnetic or (fully or partially spin polarized) ferromagnetic states, open new routes for the design of spin-valve devices and gate induced ferromagnetism. [1] Z. Gulacsi, A. Kampf, D. Vollhardt, Phys. Rev. Lett. 99, 026404(2007).
Evidence for a gapped spin-liquid ground state in a kagome Heisenberg antiferromagnet.
Fu, Mingxuan; Imai, Takashi; Han, Tian-Heng; Lee, Young S
2015-11-06
The kagome Heisenberg antiferromagnet is a leading candidate in the search for a spin system with a quantum spin-liquid ground state. The nature of its ground state remains a matter of active debate. We conducted oxygen-17 single-crystal nuclear magnetic resonance (NMR) measurements of the spin-1/2 kagome lattice in herbertsmithite [ZnCu3(OH)6Cl2], which is known to exhibit a spinon continuum in the spin excitation spectrum. We demonstrated that the intrinsic local spin susceptibility χ(kagome), deduced from the oxygen-17 NMR frequency shift, asymptotes to zero below temperatures of 0.03J, where J ~ 200 kelvin is the copper-copper superexchange interaction. Combined with the magnetic field dependence of χ(kagome) that we observed at low temperatures, these results imply that the kagome Heisenberg antiferromagnet has a spin-liquid ground state with a finite gap.
Trajectory approach to the Schrödinger–Langevin equation with linear dissipation for ground states
Energy Technology Data Exchange (ETDEWEB)
Chou, Chia-Chun, E-mail: ccchou@mx.nthu.edu.tw
2015-11-15
The Schrödinger–Langevin equation with linear dissipation is integrated by propagating an ensemble of Bohmian trajectories for the ground state of quantum systems. Substituting the wave function expressed in terms of the complex action into the Schrödinger–Langevin equation yields the complex quantum Hamilton–Jacobi equation with linear dissipation. We transform this equation into the arbitrary Lagrangian–Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation is simultaneously integrated with the trajectory guidance equation. Then, the computational method is applied to the harmonic oscillator, the double well potential, and the ground vibrational state of methyl iodide. The excellent agreement between the computational and the exact results for the ground state energies and wave functions shows that this study provides a synthetic trajectory approach to the ground state of quantum systems.
Influence of Helium Atoms Absorption on the Emission Properties of Carbon Nanotubes
Umaev, S. M.; Levchenko, A. A.; Kolesnikov, N. N.; Filatov, S. V.
2017-04-01
We investigated the emission properties of charge sources based on carbon nanotubes prepared by arc discharge deposition of nanotubes onto a flat copper substrate (Borisenko et al. in Instrum Exp Tech 57(6):755, 2014; Low Temp Phys 41(7):567, 2015). The charge sources were submerged into superfluid helium at temperature T=1.3 K. The collector fixed above the charge source at a distance of 0.3 mm was connected to an electrometer. The current of charges was measured by the electrometer when a high voltage was applied to the charge source. In the originally prepared source, the emission of charges (electrons) on the level of 10^{-10}A is observed at a negative voltage above U=80 V and increases with increasing voltage. If the source of charge was kept in liquid helium for 15 h, the current-voltage characteristic changed significantly. The current of charges on the same level of 10^{-10} A was registered at a voltage of U=150 V. Extraction of gases from the source placed in a vacuum chamber at room temperature for 48 h leads to the complete recovery of the emission properties. One can assume that the degradation of the emission properties of the sources is associated with the adsorption of helium atoms by carbon nanotubes at low temperatures. We did not observe any degradation of the emission properties of the charge sources in the case of positive charges injection into superfluid helium.
Directory of Open Access Journals (Sweden)
Gemma Rius
2015-01-01
Full Text Available Many nanofabrication methods based on scanning probe microscopy have been developed during the last decades. Local anodic oxidation (LAO is one of such methods: Upon application of an electric field between tip and surface under ambient conditions, oxide patterning with nanometer-scale resolution can be performed with good control of dimensions and placement. LAO through the non-contact mode of atomic force microscopy (AFM has proven to yield a better resolution and tip preservation than the contact mode and it can be effectively performed in the dynamic mode of AFM. The tip plays a crucial role for the LAO-AFM, because it regulates the minimum feature size and the electric field. For instance, the feasibility of carbon nanotube (CNT-functionalized tips showed great promise for LAO-AFM, yet, the fabrication of CNT tips presents difficulties. Here, we explore the use of a carbon nanofiber (CNF as the tip apex of AFM probes for the application of LAO on silicon substrates in the AFM amplitude modulation dynamic mode of operation. We show the good performance of CNF-AFM probes in terms of resolution and reproducibility, as well as demonstration that the CNF apex provides enhanced conditions in terms of field-induced, chemical process efficiency.
Rius, Gemma; Lorenzoni, Matteo; Matsui, Soichiro; Tanemura, Masaki; Perez-Murano, Francesc
2015-01-01
Many nanofabrication methods based on scanning probe microscopy have been developed during the last decades. Local anodic oxidation (LAO) is one of such methods: Upon application of an electric field between tip and surface under ambient conditions, oxide patterning with nanometer-scale resolution can be performed with good control of dimensions and placement. LAO through the non-contact mode of atomic force microscopy (AFM) has proven to yield a better resolution and tip preservation than the contact mode and it can be effectively performed in the dynamic mode of AFM. The tip plays a crucial role for the LAO-AFM, because it regulates the minimum feature size and the electric field. For instance, the feasibility of carbon nanotube (CNT)-functionalized tips showed great promise for LAO-AFM, yet, the fabrication of CNT tips presents difficulties. Here, we explore the use of a carbon nanofiber (CNF) as the tip apex of AFM probes for the application of LAO on silicon substrates in the AFM amplitude modulation dynamic mode of operation. We show the good performance of CNF-AFM probes in terms of resolution and reproducibility, as well as demonstration that the CNF apex provides enhanced conditions in terms of field-induced, chemical process efficiency.
Kohn, W.
1983-01-01
It is shown that if n(r) is the discrete density on a lattice (enclosed in a finite box) associated with a nondegenerate ground state in an external potential v(r) (i.e., is 'v-representable'), then the density n(r) + mu(r), with m(r) arbitrary (apart from trivial constraints) and mu small enough, is also associated with a nondegenerate ground state in an external potential v'(r) near v(r); i.e., n(r) + m(r) is also v-representable. Implications for the Hohenberg-Kohn variational principle and the Kohn-Sham equations are discussed.
First-principles prediction of a ground state crystal structure of magnesium borohydride.
Ozolins, V; Majzoub, E H; Wolverton, C
2008-04-04
Mg(BH(4))(2) contains a large amount of hydrogen by weight and by volume, but its promise as a candidate for hydrogen storage is dependent on the currently unknown thermodynamics of H2 release. Using first-principles density-functional theory calculations and a newly developed prototype electrostatic ground state search strategy, we predict a new T=0 K ground state of Mg(BH(4))(2) with I4[over ]m2 symmetry, which is 5 kJ/mol lower in energy than the recently proposed P6(1) structure. The calculated thermodynamics of H(2) release are within the range required for reversible storage.
Ground State Transitions in Vertically Coupled Four-Layer Single Electron Quantum Dots
Institute of Scientific and Technical Information of China (English)
WANGAn-Mei; XIEWen-Fang
2005-01-01
We study a four-electron system in a vertically coupled four-layer quantum dot under a magnetic field by the exact diagonalization of the Hamiltonian matr/x. We find that discontinuous ground-state energy transitions are induced by an external magnetic field. We find that dot-dot distance and electron-electron interaction strongly affect the low-lying states of the coupled quantum dots. The inter-dot correlation leads to some sequences of possible disappearances of ground state transitions, which are present for uncoupled dots.
Universal crossover from ground-state to excited-state quantum criticality
Kang, Byungmin; Potter, Andrew C.; Vasseur, Romain
2017-01-01
We study the nonequilibrium properties of a nonergodic random quantum chain in which highly excited eigenstates exhibit critical properties usually associated with quantum critical ground states. The ground state and excited states of this system belong to different universality classes, characterized by infinite-randomness quantum critical behavior. Using strong-disorder renormalization group techniques, we show that the crossover between the zero and finite energy density regimes is universal. We analytically derive a flow equation describing the unitary dynamics of this isolated system at finite energy density from which we obtain universal scaling functions along the crossover.
Preparing ground States of quantum many-body systems on a quantum computer.
Poulin, David; Wocjan, Pawel
2009-04-03
Preparing the ground state of a system of interacting classical particles is an NP-hard problem. Thus, there is in general no better algorithm to solve this problem than exhaustively going through all N configurations of the system to determine the one with lowest energy, requiring a running time proportional to N. A quantum computer, if it could be built, could solve this problem in time sqrt[N]. Here, we present a powerful extension of this result to the case of interacting quantum particles, demonstrating that a quantum computer can prepare the ground state of a quantum system as efficiently as it does for classical systems.
Expectation values of single-particle operators in the random phase approximation ground state
Kosov, Daniel S
2016-01-01
We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments. It is shown that Hartree-Fock based random phase approximation provides a systematic improvement of molecular dipole moment values in comparison to M{\\o}ller-Plesset second order perturbation theory and coupled cluster method for a considered set of molecules.
Stability of the electroweak ground state in the Standard Model and its extensions
Directory of Open Access Journals (Sweden)
Luca Di Luzio
2016-02-01
Full Text Available We review the formalism by which the tunnelling probability of an unstable ground state can be computed in quantum field theory, with special reference to the Standard Model of electroweak interactions. We describe in some detail the approximations implicitly adopted in such calculation. Particular attention is devoted to the role of scale invariance, and to the different implications of scale-invariance violations due to quantum effects and possible new degrees of freedom. We show that new interactions characterized by a new energy scale, close to the Planck mass, do not invalidate the main conclusions about the stability of the Standard Model ground state derived in absence of such terms.
Boundedness and convergence of perturbed corrections for helium-like ions in ground states
Institute of Scientific and Technical Information of China (English)
Zhao Yun-Hui; Hai Wen-Hua; Zhao Cheng-Lin; Luo Xiao-Bing
2008-01-01
Applying the improved Rayleigh-Schr(o)dinger perturbation theory based on an integral equation to helium-like ions in ground states and treating electron correlations as perturbations,we obtain the second-order corrections to wavefunctions consisting of a few terms and the third-order corrections to energicity.It is demonstrated that the corrected wavefunctions are bounded and quadratically integrable,and the corresponding perturbation series is convergent.The results clear off the previous distrust for the convergence in the quantum perturbation theory and show a reciprocal development on the quantum perturbation problem of the ground state helium-like systems.
Singlet Ground State Magnetism: III Magnetic Excitons in Antiferromagnetic TbP
DEFF Research Database (Denmark)
Knorr, K.; Loidl, A.; Kjems, Jørgen
1981-01-01
The dispersion of the lowest magnetic excitations of the singlet ground state system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined.......The dispersion of the lowest magnetic excitations of the singlet ground state system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined....
Ground State Transitions in Vertically Coupled Four-Layer Single Electron Quantum Dots
Institute of Scientific and Technical Information of China (English)
WANG An-Mei; XIE Wen-Fang
2005-01-01
We study a four-electron system in a vertically coupled four-layer quantum dot under a magnetic field by the exact diagonalization of the Hamiltonian matrix. We find that discontinuous ground-state energy transitions are induced by an external magnetic field. We find that dot-dot distance and electron-electron interaction strongly affect the low-lying states of the coupled quantum dots. The inter-dot correlation leads to some sequences of possible disappearances of ground state transitions, which are present for uncoupled dots.
Ground State Properties of Superheavy Nuclei in Macroscopic-Microscopic Model
Institute of Scientific and Technical Information of China (English)
ZHI Qi-Jun; REN Zhong-Zhou; ZHANG Xiao-Ping; ZHENG Qiang
2008-01-01
The ground state properties of superheavy nuclei are systematically calculated by the macroscopic-microscopic (MM) model with the Nilsson potential The calculations well produced the ground state binding energies,a-decay energies,and half lives of superheavy nuclei.The calculated results are systematically compared with available experimental data.The calculated results are also compared with theoretical results from other MM models and from relativistic mean-field model.The calculations and comparisons show that the MM model is reliable in superheavy region and that the MM model results are not very sensitive to the choice of microscopic single-particle potential.
Exact spin-cluster ground states in a mixed diamond chain
Takano, Ken'Ichi; Suzuki, Hidenori; Hida, Kazuo
2009-09-01
The mixed diamond chain is a frustrated Heisenberg chain composed of successive diamond-shaped units with two kinds of spins of magnitudes S and S/2 ( S : integer). Ratio λ of two exchange parameters controls the strength of frustration. With varying λ , the Haldane state and several spin-cluster states appear as the ground state. A spin-cluster state is a tensor product of exact local eigenstates of cluster spins. We prove that a spin-cluster state is the ground state in a finite interval of λ . For S=1 , we numerically determine the total phase diagram consisting of five phases.
2011-01-01
When an atom in vacuum is near a surface of a dielectric the energy of a fluctuating electromagnetic field depends on a distance between them resulting, as known, in the force called van der Waals one. Besides this fluctuation phenomenon there is one associated with formation of a mean electric field which is equivalent to an order parameter. In this case atomic electrons are localized within atomic distances close to the atom and the total ground state energy is larger, compared to the bare ...
Tomilin, O. B.; Stankevich, I. V.; Muryumin, E. E.; Lesin, S. A.; Syrkina, N. P.
2011-01-01
The regular adsorption of fluorine atoms on surfaces of single-walled carbon nanotubes along their axes can lead to a modification of cylindrical carbon cores of these single-walled carbon nanotubes to carbon cores that have a nearly prismatic shape (prismatic modification). In faces of these modified single-walled carbon nanotubes, there can arise quasi-one-dimensional isolated carbon conjugated subsystems (tracks) with different structures. It has been established that the main characteristics of the single-walled carbon nanotubes thus modified are rather close to the corresponding characteristics of the related isostructural polymer conjugated systems (such as cis-polyenes, polyphenylenes, poly(periacenes), or polyphenantrenes). Fragments of model nanotubes of the ( n, n) and ( n, 0) types that contain up to 360 carbon atoms and their derivatives doped with fluorine atoms have been calculated using the semiempirical parametric method 3.
Energy Technology Data Exchange (ETDEWEB)
Kleinlein, Claudia; Zheng, Shao-Liang; Betley, Theodore A.
2017-04-24
Three ferric dipyrromethene complexes featuring different ancillary ligands were synthesized by one electron oxidation of ferrous precursors. Four-coordinate iron complexes of the type (^{Ar}L)FeX_{2} [^{Ar}L = 1,9-(2,4,6-Ph_{3}C_{6}H_{2})_{2}-5-mesityldipyrromethene] with X = Cl or ^{t}BuO were prepared and found to be high-spin (S = 5/2), as determined by superconducting quantum interference device magnetometry, electron paramagnetic resonance, and ^{57}Fe Mössbauer spectroscopy. The ancillary ligand substitution was found to affect both ground state and excited properties of the ferric complexes examined. While each ferric complex displays reversible reduction and oxidation events, each alkoxide for chloride substitution results in a nearly 600 mV cathodic shift of the Fe^{III/II} couple. The oxidation event remains largely unaffected by the ancillary ligand substitution and is likely dipyrrin-centered. While the alkoxide substituted ferric species largely retain the color of their ferrous precursors, characteristic of dipyrrin-based ligand-to-ligand charge transfer (LLCT), the dichloride ferric complex loses the prominent dipyrrin chromophore, taking on a deep green color. Time-dependent density functional theory analyses indicate the weaker-field chloride ligands allow substantial configuration mixing of ligand-to-metal charge transfer into the LLCT bands, giving rise to the color changes observed. Furthermore, the higher degree of covalency between the alkoxide ferric centers is manifest in the observed reactivity. Delocalization of spin density onto the tert-butoxide ligand in (^{Ar}L)FeCl(O^{t}Bu) is evidenced by hydrogen atom abstraction to yield (^{Ar}L)FeCl and HOtBu in the presence of substrates containing weak C–H bonds, whereas the chloride (^{Ar}L)FeCl_{2} analogue does not react under these conditions.
Magnetostriction-driven ground-state stabilization in 2H perovskites
Porter, D. G.; Senn, M. S.; Khalyavin, D. D.; Cortese, A.; Waterfield-Price, N.; Radaelli, P. G.; Manuel, P.; zur-Loye, H.-C.; Mazzoli, C.; Bombardi, A.
2016-10-01
The magnetic ground state of Sr3A RuO6 , with A =(Li ,Na ) , is studied using neutron diffraction, resonant x-ray scattering, and laboratory characterization measurements of high-quality crystals. Combining these results allows us to observe the onset of long-range magnetic order and distinguish the symmetrically allowed magnetic models, identifying in-plane antiferromagnetic moments and a small ferromagnetic component along the c axis. While the existence of magnetic domains masks the particular in-plane direction of the moments, it has been possible to elucidate the ground state using symmetry considerations. We find that due to the lack of local anisotropy, antisymmetric exchange interactions control the magnetic order, first through structural distortions that couple to in-plane antiferromagnetic moments and second through a high-order magnetoelastic coupling that lifts the degeneracy of the in-plane moments. The symmetry considerations used to rationalize the magnetic ground state are very general and will apply to many systems in this family, such as Ca3A RuO6 , with A =(Li ,Na ) , and Ca3LiOsO6 whose magnetic ground states are still not completely understood.
On the ground state energy of the delta-function Fermi gas
Tracy, Craig A.; Widom, Harold
2016-10-01
The weak coupling asymptotics to order γ of the ground state energy of the delta-function Fermi gas, derived heuristically in the literature, is here made rigorous. Further asymptotics are in principle computable. The analysis applies to the Gaudin integral equation, a method previously used by one of the authors for the asymptotics of large Toeplitz matrices.
DEFF Research Database (Denmark)
Reynisson, J.; Wilbrandt, R.; Brinck, V.
2002-01-01
of the long wavelength absorption band. A strong fluorescence is observed at 520 nm (tau(n) = 14.6 ns, phi(n) = 0.12 in deaerated acetonitrile). The fluorescence is quenched by 10 aromatic electron donors predominantly via a dynamic charge transfer mechanism, but ground state complexation is shown...
Fourier-transform spectroscopy of Sr2 and revised ground-state potential
Stein, A.; Knöckel, H.; Tiemann, E.
2008-10-01
Precise potentials for the ground-state XΣg+1 and the minimum region of the excited state 2Σu+1 of Sr2 are derived by high-resolution Fourier-transform spectroscopy of fluorescence progressions from single-frequency laser excitation of Sr2 produced in a heat pipe at 950°C . A change of the rotational assignment by four units compared to an earlier work [G. Gerber , J. Chem. Phys. 81, 1538 (1984)] is needed for a consistent description leading to a significant shift of the potentials toward longer interatomic distances. The huge amount of ground-state data derived for the three different isotopomers Sr288 , Sr86Sr88 , and Sr87Sr88 (almost 60% of all excisting bound rovibrational ground-state levels for the isotopomer Sr288 ) fixes this assignment beyond a doubt. The presented ground-state potential is derived from the observed transitions for the radial region from 4to11Å ( 9cm-1 below the asymptote) and is extended to the long-range region by the use of theoretical dispersion coefficients together with already available photoassociation data. New estimations of the scattering lengths for the complete set of isotopic combinations are derived by mass scaling with the derived potential. The data set for the excited state 2Σu+1 was sufficient to derive a potential energy curve around the minimum.
Patterns of the ground states in the presence of random interactions : Nucleon systems
Zhao, YM; Arima, A; Shimizu, N; Ogawa, K; Yoshinaga, N; Scholten, O
2004-01-01
We present our results on properties of ground states for nucleonic systems in the presence of random two-body interactions. In particular, we calculate probability distributions for parity, seniority, spectroscopic (i.e., in the laboratory frame) quadrupole moments, and discuss a clustering in the
Ground states for a modified capillary surface equation in weighted Orlicz-Sobolev space
Directory of Open Access Journals (Sweden)
Guoqing Zhang
2015-03-01
Full Text Available In this article, we prove a compact embedding theorem for the weighted Orlicz-Sobolev space of radially symmetric functions. Using the embedding theorem and critical points theory, we prove the existence of multiple radial solutions and radial ground states for the following modified capillary surface equation $$\\displaylines{ -\\operatorname{div}\\Big(\\frac{|\
Surface Gap Soliton Ground States for the Nonlinear Schr\\"{o}dinger Equation
Dohnal, Tomáš; Reichel, Wolfgang
2010-01-01
We consider the nonlinear Schr\\"{o}dinger equation $(-\\Delta +V(x))u = \\Gamma(x) |u|^{p-1}u$, $x\\in \\R^n$ with $V(x) = V_1(x) \\chi_{\\{x_1>0\\}}(x)+V_2(x) \\chi_{\\{x_10\\}}(x)+\\Gamma_2(x) \\chi_{\\{x_1<0\\}}(x)$ and with $V_1, V_2, \\Gamma_1, \\Gamma_2$ periodic in each coordinate direction. This problem describes the interface of two periodic media, e.g. photonic crystals. We study the existence of ground state $H^1$ solutions (surface gap soliton ground states) for $0<\\min \\sigma(-\\Delta +V)$. Using a concentration compactness argument, we provide an abstract criterion for the existence based on ground state energies of each periodic problem (with $V\\equiv V_1, \\Gamma\\equiv \\Gamma_1$ and $V\\equiv V_2, \\Gamma\\equiv \\Gamma_2$) as well as a more practical criterion based on ground states themselves. Examples of interfaces satisfying these criteria are provided. In 1D it is shown that, surprisingly, the criteria can be reduced to conditions on the linear Bloch waves of the operators $-\\tfrac{d^2}{dx^2} +V_1(x)$ an...
Seif, W M; Refaie, A I
2015-01-01
The ground-state spin and parity of a formed daughter in the radioactive Alpha-emitter is expected to influence the preformation probability of the Alpha and daughter clusters inside it. We investigate the Alpha and daughter preformation probability inside odd-A and doubly-odd radioactive nuclei when the daughter and parent are of different spin and/or parity. We consider only the ground-state to ground-state unfavored decays. This is to extract precise information about the effect of the difference in the ground states spin-parity of the involved nuclei far away any influences from the excitation energy if the decays are coming from isomeric states. The calculations are done for 161 Alpha-emitters, with Z=65-112 and N=84-173, in the framework of the extended cluster model, with WKB penetrability and assault frequency. We used a Hamiltonian energy density scheme based on Skyrme-SLy4 interaction to compute the interaction potential. The Alpha plus cluster preformation probability is extracted from the calculat...
Effect of spin-orbit coupling on the ground state structure of mercury
Mishra, Vinayak; Gyanchandani, Jyoti; Chaturvedi, Shashank; Sikka, S. K.
2014-05-01
Near zero kelvin ground state structure of mercury is the body centered tetragonal (BCT) structure (β Hg). However, in all previously reported density functional theory (DFT) calculations, either the rhombohedral or the HCP structure has been found to be the ground state structure. Based on the previous calculations it was predicted that the correct treatment of the SO effects would improve the result. We have performed FPLAPW calculations, with and without inclusion of the SO coupling, for determining the ground state structure. These calculations determine rhombohedral structure as the ground state structure instead of BCT structure. The calculations, without inclusion of SO effect, predict that the energies of rhombohedral and BCT structures are very close to each other but the energy of rhombohedral structure is lower than that of BCT structure at ambient as well as high pressure. On the contrary, the SO calculations predict that though at ambient conditions the rhombohedral structure is the stable structure but on applying a pressure of 3.2 GPa, the BCT structure becomes stable. Hence, instead of predicting the stability of BCT structure at zero pressure, the SO calculations predict its stability at 3.2 GPa. This small disagreement is expected when the energy differences between the structures are small.
Ground-state and Pairing Properties of Pr Isotopes in RMF Theory
Institute of Scientific and Technical Information of China (English)
2002-01-01
The ground-state and pairing properties of Pr (Z=59) isotopes have been investigated in therelativistic mean-field (RMF). The pairing correlation is studied in Bardeen-Cooper-Schrieffer (BCS) approximation and the pairingforces are taken to be isospin dependent. The ’blocking’ method is adopted to deal with unpaired odd
A Simple Volcano Potential with an Analytic, Zero-Energy, Ground State
Nieto, Michael Martin
2000-01-01
We describe a simple volcano potential, which is supersymmetric and has an analytic, zero-energy, ground state. (The KK modes are also analytic.) It is an interior harmonic oscillator potential properly matched to an exterior angular momentum-like tail. Special cases are given to elucidate the physics, which may be intuitively useful in studies of higher-dimensional gravity.
Theoretical study of the ground state of (EDO-TTF)(2)PF6
Linker, Gerrit-Jan; van Duijnen, Piet Th.; van Loosdrecht, Paul H.M.; Broer, Ria
2015-01-01
In this paper we present a theoretical study of the nature of the ground state of the (EDO-TTF)(2)PF6 charge transfer salt by using ab initio quantum chemical theory for clusters in vacuum, for embedded clusters and for the periodic system. Exemplary for other organic charge transfer systems, we sho
The ground state energy of the mean field spin glass model
Koukiou, Flora
2008-01-01
From the study of a functional equation of Gibbs measures we calculate the limiting free energy of the Sherrington-Kirkpatrick spin glass model at a particular value of (low) temperature. This implies the following lower bound for the ground state energy $\\epsilon_0$ \\[\\epsilon_0\\geq -0.7833...,\\] close to the replica symmetry breaking and numerical simulations values.
Soluble and stable heptazethrenebis(dicarboximide) with a singlet open-shell ground state
Sun, Zhe
2011-08-10
A soluble and stable heptazethrene derivative was synthesized and characterized for the first time. This molecule exhibits a singlet biradical character in the ground state, which is the first case among zethrene homologue series. Exceptional stability of this heptazethrenebis(dicarboximide) raises the likelihood of its practical applications in materials science. © 2011 American Chemical Society.
Positive and ground state solutions for the critical Klein-Gordon-Maxwell system with potentials
Carriao, Paulo C; Miyagaki, Olimpio H
2010-01-01
In this paper we study a class of Klein-Gordon-Maxwell system when the nonlinearity exhibits critical growth. First we prove both existence and ground state solutions for this system with a periodic potencial V, and then we show the existence in the case that a nonperiodic potencial V is introduced.
Sauerzopf, Clemens; Capon, Aaron A.; Diermaier, Martin; Fleck, Markus; Kolbinger, Bernadette; Malbrunot, Chloé; Massiczek, Oswald; Simon, Martin C.; Vamosi, Stefan; Zmeskal, Johann; Widmann, Eberhard
2017-02-01
The matter-antimatter asymmetry observed in the universe today still lacks a quantitative explanation. One possible mechanism that could contribute to the observed imbalance is a violation of the combined Charge-, Parity- and Time symmetries (CPT). A test of CPT symmetry using anti-atoms is being carried out by the ASACUSA-CUSP collaboration at the CERN Antiproton Decelerator using a low temperature beam of antihydrogen-the most simple atomic system built only of antiparticles. While hydrogen is the most abundant element in the universe, antihydrogen is produced in very small quantities in a laboratory framework. A detector for in-beam measurements of the ground state hyperfine structure of antihydrogen has to be able to detect very low signal rates within high background. To fulfil this challenging task, a two layer barrel hodoscope detector was developed. It is built of plastic scintillators with double sided readout via Silicon Photomultipliers (SiPMs). The SiPM readout is done using novel, compact and cost efficient electronics that incorporate power supply, amplifier and discriminator on a single board. This contribution will evaluate the performance of the new hodoscope detector.
Badri, Zahra; Foroutan-Nejad, Cina
2016-04-28
In the present account we investigate a theoretical link between the bond length, electron sharing, and bond energy within the context of quantum chemical topology theories. The aromatic stabilization energy, ASE, was estimated from this theoretical link without using isodesmic reactions for the first time. The ASE values obtained from our method show a meaningful correlation with the number of electrons contributing to the aromaticity. This theoretical link demonstrates that structural, electronic, and energetic criteria of aromaticity - ground-state aromaticity - belong to the same class and guarantees that they assess the same property as aromaticity. Theory suggests that interatomic exchange-correlation potential, obtained from the theory of Interacting Quantum Atoms (IQA), is linearly connected to the delocalization index of Quantum Theory of Atoms in Molecules (QTAIM) and the bond length through a first order approximation. Our study shows that the relationship between energy, structure and electron sharing marginally deviates from the ideal linear form expected from the first order approximation. The observed deviation from linearity was attributed to a different contribution of exchange-correlation to the bond energy for the σ- and π-frameworks. Finally, we proposed two-dimensional energy-structure-based aromaticity indices in analogy to the electron sharing indices of aromaticity.
Evolution of the Hox gene complex from an evolutionary ground state.
Gehring, Walter J; Kloter, Urs; Suga, Hiroshi
2009-01-01
In this chapter, we consider the question of how the ordered clusters of Hox genes arose during evolution. Since ordered Hox clusters are found in all major superphyla, we have to assume that the Hox clusters arose before the Cambrian "explosion" giving rise to all of these taxa. Based on his studies of the bithorax complex (BX-C) in Drosophila Lewis considered the ground state to be the mesothoracic segment (T2) since the deletion of all of the genes of the BX-C leads to a transformation of all segments from T3 to A8/9 (the last abdominal segment) into T2 segments. We define the developmental ground state genetically, by assuming that loss-of-function mutants lead to transformations toward the ground state, whereas gain-of-function mutants lead to homeotic transformations away from the ground state. By this definition, T2 also represents the developmental ground state, if one includes the anterior genes, that is, those of the Antennapedia complex. We have reconstructed the evolution of the Hox cluster on the basis of known genetic mechanisms which involve unequal crossover and lead from an urhox gene, first to an anterior and a posterior gene and subsequently to intermediate genes which are progressively inserted, between the anterior and posterior genes. These intermediate genes are recombinant due to unequal crossover, whereas the anterior and posterior genes are not affected and therefore had the longest time to diverge from the urhox gene. The molecular phylogenetic analysis strongly supports this model. We consider the ground state to be both developmental and evolutionary and to represent the prototypic body segment. It corresponds to T2 and is specified by Antennapedia or Hox6, respectively. Experiments in the mouse also suggest that the ground state is a thoracic segment. Evolution leads from the prototypic segment to segmental divergence in both the anterior and posterior direction. The most anterior head and tail segments are specified by homeobox genes
Generalized isotropic Lipkin-Meshkov-Glick models: ground state entanglement and quantum entropies
Carrasco, José A.; Finkel, Federico; González-López, Artemio; Rodríguez, Miguel A.; Tempesta, Piergiulio
2016-03-01
We introduce a new class of generalized isotropic Lipkin-Meshkov-Glick models with \\text{su}(m+1) spin and long-range non-constant interactions, whose non-degenerate ground state is a Dicke state of \\text{su}(m+1) type. We evaluate in closed form the reduced density matrix of a block of L spins when the whole system is in its ground state, and study the corresponding von Neumann and Rényi entanglement entropies in the thermodynamic limit. We show that both of these entropies scale as alog L when L tends to infinity, where the coefficient a is equal to (m - k)/2 in the ground state phase with k vanishing \\text{su}(m+1) magnon densities. In particular, our results show that none of these generalized Lipkin-Meshkov-Glick models are critical, since when L\\to ∞ their Rényi entropy R q becomes independent of the parameter q. We have also computed the Tsallis entanglement entropy of the ground state of these generalized \\text{su}(m+1) Lipkin-Meshkov-Glick models, finding that it can be made extensive by an appropriate choice of its parameter only when m-k≥slant 3 . Finally, in the \\text{su}(3) case we construct in detail the phase diagram of the ground state in parameter space, showing that it is determined in a simple way by the weights of the fundamental representation of \\text{su}(3) . This is also true in the \\text{su}(m+1) case; for instance, we prove that the region for which all the magnon densities are non-vanishing is an (m + 1)-simplex in {{{R}}m} whose vertices are the weights of the fundamental representation of \\text{su}(m+1) .
Energy Technology Data Exchange (ETDEWEB)
Song, Yuan [State Key Laboratory of Applied Optics, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun, Jilin 130033 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Lu, Qipeng, E-mail: Luqipeng51@126.com [State Key Laboratory of Applied Optics, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun, Jilin 130033 (China); Gong, Xuepeng [State Key Laboratory of Applied Optics, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun, Jilin 130033 (China)
2016-08-01
The use of atomic hydrogen to clean carbon contaminants on multilayers in extreme ultraviolet lithography systems has been extensively investigated. Additional knowledge of the cleaning rate would not only provide a better understanding of the reaction mechanism but would also inform the industry's cleaning process. In this paper, which focuses on the atomic-hydrogen-based carbon contamination cleaning process, a possible mechanism for the associated reactions is studied and a cleaning model is established. The calculated results are in good agreement with the existing experimental data in the literature. The influences of the main factors – such as activation energy and types of contamination – on the cleaning rate are addressed by the model. The model shows that the cleaning rate depends on the type of carbon contamination. The rate for a polymer-like carbon layer is higher than the rate for graphitic and diamond-like carbon layers. At 340 K, the rate for a polymer-like carbon layer is 10 times higher than for graphitic carbon layers. This model could be used effectively to predict and evaluate the cleaning rates for various carbon contamination types. - Highlights: • Mechanism of H{sup 0} cleaning with C contamination on EUV multilayers is given. • Reflectivity of multilayers rely on various types of C contamination is analyzed. • A model of H{sup 0} cleaning various types of C contamination layers is built. • Accurate predicting and evaluating the rate of H{sup 0} cleaning by the mode is proved. • It would be beneficial for improving H{sup 0} cleaning process of carbon layers.
Energy Technology Data Exchange (ETDEWEB)
Hayashi, Makoto [Gaseous Electronics Institute, Nagoya, Aichi (Japan)
2003-04-01
A bibliography of original and review reports of experiments or theories of electron and photon cross sections and also electron swarm data are presented for atomic or molecular species with specified targets. These works covered 17 atoms and 51 molecules. The present bibliography is only for carbon dioxide (CO{sub 2}). About 1,240 papers were compiled. A comprehensive author index is included. The bibliography covers the period 1901 through 2000 for CO{sub 2}. Finally, author's comments for CO{sub 2} electron collision cross sections are given. (author)
Atomically precise understanding of nanofluids: nanodiamonds and carbon nanotubes in ionic liquids.
Chaban, Vitaly V; Fileti, Eudes Eterno
2016-09-29
A nanofluid (NF) is composed of a base liquid and suspended nanoparticles (NPs). High-performance NFs exhibit significantly better heat conductivities, as compared to their base liquids. In the present work, we applied all-atom molecular dynamics (MD) simulations to characterize diffusive and ballistic energy transfer mechanisms within nanodiamonds (NDs), carbon nanotubes (CNTs), and N-butylpyridinium tetrafluoroborate ionic liquid (IL). We showed that heat transfer within both NDs and CNTs is orders of magnitude faster than that in the surrounding IL, whereas diffusion of all particles in the considered NF is similar. Intramolecular heat transfer in NPs is a key factor determining the difference of NFs from base liquids. Solvation free energy of NDs and CNTs in ILs was estimated from MD simulations. The geometric dimensions of NPs were shown to be a major source of entropic penalty. Temperature adjusts the entropic factor substantially by modifying a genuine local structure of the bulk base liquid. Our work contributes to engineering more stable and productive suspensions of NPs in ILs, which are necessary for essential progress in the field of NFs.
Atomic carbon as a tracer of molecular gas in high-redshift galaxies: perspectives for ALMA
Tomassetti, Matteo; Romano-Diaz, Emilio; Ludlow, Aaron D; Papadopoulos, Padelis P
2014-01-01
We use a high-resolution simulation that tracks the non-equilibrium abundance of molecular hydrogen, H2, within a massive high-redshift galaxy to produce mock ALMA maps of the fine-structure lines of atomic carbon CI 1-0 and CI 2-1. Inspired by recent observational and theoretical work, we assume that CI is thoroughly mixed in giant molecular clouds and demonstrate that its emission is an excellent proxy for H2. The entire H2 mass of a galaxy at redshift z<4 can be detected using a compact interferometric configuration with a large synthesized beam (that does not resolve the target galaxy) in less than 1 hour of integration time. Low-resolution imaging of the CI lines (in which the target galaxy is resolved into 3-4 beams) will detect nearly 50-60 per cent of the molecular hydrogen in less than 12 hours. In this case, the data cube also provides valuable information regarding the dynamical state of the galaxy. We conclude that ALMA observations of the CI 1-0 and 2-1 emission will widely extend the interval...
Directory of Open Access Journals (Sweden)
Zhou Kai
2010-01-01
Full Text Available Abstract The structure of vertically aligned carbon nanotubes (CNTs severely depends on the properties of pre-prepared catalyst films. Aiming for the preparation of precisely controlled catalyst film, atomic layer deposition (ALD was employed to deposit uniform Fe2O3 film for the growth of CNT arrays on planar substrate surfaces as well as the curved ones. Iron acetylacetonate and ozone were introduced into the reactor alternately as precursors to realize the formation of catalyst films. By varying the deposition cycles, uniform and smooth Fe2O3 catalyst films with different thicknesses were obtained on Si/SiO2 substrate, which supported the growth of highly oriented few-walled CNT arrays. Utilizing the advantage of ALD process in coating non-planar surfaces, uniform catalyst films can also be successfully deposited onto quartz fibers. Aligned few-walled CNTs can be grafted on the quartz fibers, and they self-organized into a leaf-shaped structure due to the curved surface morphology. The growth of aligned CNTs on non-planar surfaces holds promise in constructing hierarchical CNT architectures in future.
A vortex line for K-shell ionization of a carbon atom by electron impact
Ward, S. J.; Macek, J. H.
2014-10-01
We obtained using the Coulomb-Born approximation a deep minimum in the TDCS for K-shell ionization of a carbon atom by electron impact for the electron ejected in the scattering plane. The minimum is obtained for the kinematics of the energy of incident electron Ei = 1801.2 eV, the scattering angle θf = 4°, the energy of the ejected electron Ek = 5 . 5 eV, and the angle for the ejected electron θk = 239°. This minimum is due to a vortex in the velocity field. At the position of the vortex, the nodal lines of Re [ T ] and Im [ T ] intersect. We decomposed the CB1 T-matrix into its multipole components for the kinematics of a vortex, taking the z'-axis parallel to the direction of the momentum transfer vector. The m = +/- 1 dipole components are necessary to obtain a vortex. We also considered the electron to be ejected out of the scattering plane and obtained the positions of the vortex for different values of the y-component of momentum of the ejected electron, ky. We constructed the vortex line for the kinematics of Ei = 1801.2 eV and θf = 4°. S.J.W. and J.H.M. acknowledge support from NSF under Grant No. PHYS- 0968638 and from D.O.E. under Grant Number DE-FG02-02ER15283, respectively.
Atomic Force Microscopy of DNA-wrapped Single-walled Carbon Nanotubes in Aqueous Solution.
Hayashida, Takuya; Umemura, Kazuo
2016-07-01
We evaluated hybrids of DNA and single-walled carbon nanotubes (SWNTs) in aqueous solution and in air using atomic force microscopy (AFM). Although intensive AFM observations of these hybrids were previously carried out for samples in air, this is the first report on AFM observations of these hybrids in solution. As expected, diameters of DNA-SWNT hybrids dramatically increased in tris(hydroxymethyl)aminomethane-ethylenediaminetetraacetic acid (TE) buffer solution. The data suggest that DNA molecules maintain their structures even on the SWNT surfaces. Furthermore, we simultaneously observed single DNA-SWNT hybrids using three different AFM modes in air and in the TE buffer solution. Height value of the hybrids was largest in the solution, and lowest for the mode that repulsive force is expected in air. For the bare SWNT molecules, height differences among the three AFM modes were much lower than those of the DNA-SWNT hybrids. DNA molecules adsorbed on SWNT surfaces flexibly changed their morphology as well as DNA molecules on flat surfaces such as mica. This is hopeful results for biological applications of DNA-SWNT hybrids. In addition, our results revealed the importance of the single-molecule approach to evaluate DNA structures on SWNT surfaces.
Bârsan, Oana A; Hoffmann, Günter G; van der Ven, Leendert G J; de With, Gijsbertus
2016-08-03
Conductive atomic force microscopy (C-AFM) is a valuable technique for correlating the electrical properties of a material with its topographic features and for identifying and characterizing conductive pathways in polymer composites. However, aspects such as compatibility between tip material and sample, contact force and area between the tip and the sample, tip degradation and environmental conditions render quantifying the results quite challenging. This study aims at finding the suitable conditions for C-AFM to generate reliable, reproducible, and quantitative current maps that can be used to calculate the resistance in each point of a single-walled carbon nanotube (SWCNT) network, nonimpregnated as well as impregnated with a polymer. The results obtained emphasize the technique's limitation at the macroscale as the resistance of these highly conductive samples cannot be distinguished from the tip-sample contact resistance. Quantitative C-AFM measurements on thin composite sections of 150-350 nm enable the separation of sample and tip-sample contact resistance, but also indicate that these sections are not representative for the overall SWCNT network. Nevertheless, the technique was successfully used to characterize the local electrical properties of the composite material, such as sample homogeneity and resistance range of individual SWCNT clusters, at the nano- and microscale.
Yang, Seung-Cheol; Qian, Xiaoping
2013-09-17
A systematic approach to manipulating flexible carbon nanotubes (CNTs) has been developed on the basis of atomic force microscope (AFM) based pushing. Pushing CNTs enables efficient transport and precise location of individual CNTs. A key issue for pushing CNTs is preventing defective distortion in repetitive bending and unbending deformation. The approach presented here controls lateral movement of an AFM tip to bend CNTs without permanent distortion. The approach investigates possible defects caused by tensile strain of the outer tube under uniform bending and radial distortion by kinking. Using the continuum beam model and experimental bending tests, dependency of maximum bending strain on the length of bent CNTs and radial distortion on bending angles at a bent point have been demonstrated. Individual CNTs are manipulated by limiting the length of bent CNTs and the bending angle. In our approach, multiwalled CNTs with 5-15 nm diameter subjected to bending deformation produce no outer tube breakage under uniform bending and reversible radial deformation with bending angles less than 110°. The lateral tip movement is determined by a simple geometric model that relies on the shape of multiwalled CNTs. The model effectively controls deforming CNT length and bending angle for given CNT shape. Experimental results demonstrate successful manipulation of randomly dispersed CNTs without visual defects. This approach to pushing can be extended to develop a wide range of CNT based nanodevice applications.
Sub-5 nm nanostructures fabricated by atomic layer deposition using a carbon nanotube template
Woo, Ju Yeon; Han, Hyo; Kim, Ji Weon; Lee, Seung-Mo; Ha, Jeong Sook; Shim, Joon Hyung; Han, Chang-Soo
2016-07-01
The fabrication of nanostructures having diameters of sub-5 nm is very a important issue for bottom-up nanofabrication of nanoscale devices. In this work, we report a highly controllable method to create sub-5 nm nano-trenches and nanowires by combining area-selective atomic layer deposition (ALD) with single-walled carbon nanotubes (SWNTs) as templates. Alumina nano-trenches having a depth of 2.6 ∼ 3.0 nm and SiO2 nano-trenches having a depth of 1.9 ∼ 2.2 nm fully guided by the SWNTs have been formed on SiO2/Si substrate. Through infilling ZnO material by ALD in alumina nano-trenches, well-defined ZnO nanowires having a thickness of 3.1 ∼ 3.3 nm have been fabricated. In order to improve the electrical properties of ZnO nanowires, as-fabricated ZnO nanowires by ALD were annealed at 350 °C in air for 60 min. As a result, we successfully demonstrated that as-synthesized ZnO nanowire using a specific template can be made for various high-density resistive components in the nanoelectronics industry.
Raman Sideband Cooling of Two-Valence-Electron Fermionic Atoms
Institute of Scientific and Technical Information of China (English)
LI Guo-Hui; XU Xin-Ye
2011-01-01
We propose a method for laser cooling two-valence-electron fermionic atoms. Our protocol employs resolved-sideband cooling on the stimulated Raman transition between the two magnetic sublevels (m = F and m = F - 1) of the ground state with total anguiar momentum F. The optical pumping from m = F - 1 to 1 Pi are used to decouple atoms in the m = F - 1 state. We calculate the Raman coupling generated by an engineered optical lattice. The result shows that it is possible to laser cool the two-valence-electron fermionic atoms to the ground state. The atoms in the ground state provide a new system for quantum optics.%@@ We propose a method for laser cooling two-valence-electron fermionic atoms.Our protocol employs resolved- sideband cooling on the stimulated Raman transition between the two magnetic sublevels (m=F and m = F- 1) of the ground state with total angular momentum F.The optical pumping from m = F - 1 to p are used to decouple atoms in the m = F - 1 state.We calculate the Raman coupling generated by an engineered optical lattice.The result shows that it is possible to laser cool the two-valence-electron fermionic atoms to the ground state.The atoms in the ground state provide a new system for quantum optics.
Radio recombination lines from the largest bound atoms in space
Stepkin, S V; Kantharia, N G; Shankar, N U
2006-01-01
In this paper, we report the detection of a series of radio recombination lines (RRLs) in absorption near 26 MHz arising from the largest bound carbon atoms detected in space. These atoms, which are more than a million times larger than the ground state atoms are undergoing delta transitions (n~1009, Delta n=4) in the cool tenuous medium located in the Perseus arm in front of the supernova remnant, Cassiopeia A. Theoretical estimates had shown that atoms which recombined in tenuous media are stable up to quantum levels n~1500. Our data indicates that we have detected radiation from atoms in states very close to this theoretical limit. We also report high signal-to-noise detections of alpha, beta and gamma transitions in carbon atoms arising in the same clouds. In these data, we find that the increase in line widths with quantum number (proportional to n^5) due to pressure and radiation broadening of lines is much gentler than expected from existing models which assume a power law background radiation field. T...
Lei, Yu; Lu, Jun; Luo, Xiangyi; Wu, Tianpin; Du, Peng; Zhang, Xiaoyi; Ren, Yang; Wen, Jianguo; Miller, Dean J; Miller, Jeffrey T; Sun, Yang-Kook; Elam, Jeffrey W; Amine, Khalil
2013-09-11
In this study, atomic layer deposition (ALD) was used to deposit nanostructured palladium on porous carbon as the cathode material for Li-O2 cells. Scanning transmission electron microscopy showed discrete crystalline nanoparticles decorating the surface of the porous carbon support, where the size could be controlled in the range of 2-8 nm and depended on the number of Pd ALD cycles performed. X-ray absorption spectroscopy at the Pd K-edge revealed that the carbon supported Pd existed in a mixed phase of metallic palladium and palladium oxide. The conformality of ALD allowed us to uniformly disperse the Pd catalyst onto the carbon support while preserving the initial porous structure. As a result, the charging and discharging performance of the oxygen cathode in a Li-O2 cell was improved. Our results suggest that ALD is a promising technique for tailoring the surface composition and structure of nanoporous supports in energy storage devices.
A journey from order to disorder - atom by atom transformation from graphene to a 2D carbon glass.
Eder, Franz R; Kotakoski, Jani; Kaiser, Ute; Meyer, Jannik C
2014-02-11
One of the most interesting questions in solid state theory is the structure of glass, which has eluded researchers since the early 1900's. Since then, two competing models, the random network theory and the crystallite theory, have both gathered experimental support. Here, we present a direct, atomic-level structural analysis during a crystal-to-glass transformation, including all intermediate stages. We introduce disorder on a 2D crystal, graphene, gradually, utilizing the electron beam of a transmission electron microscope, which allows us to capture the atomic structure at each step. The change from a crystal to a glass happens suddenly, and at a surprisingly early stage. Right after the transition, the disorder manifests as a vitreous network separating individual crystallites, similar to the modern version of the crystallite theory. However, upon increasing disorder, the vitreous areas grow on the expense of the crystallites and the structure turns into a random network. Thereby, our results show that, at least in the case of a 2D structure, both of the models can be correct, and can even describe the same material at different degrees of disorder.
Ground-state kinetics of bistable redox-active donor-acceptor mechanically interlocked molecules.
Fahrenbach, Albert C; Bruns, Carson J; Li, Hao; Trabolsi, Ali; Coskun, Ali; Stoddart, J Fraser
2014-02-18
The ability to design and confer control over the kinetics of theprocesses involved in the mechanisms of artificial molecular machines is at the heart of the challenge to create ones that can carry out useful work on their environment, just as Nature is wont to do. As one of the more promising forerunners of prototypical artificial molecular machines, chemists have developed bistable redox-active donor-acceptor mechanically interlocked molecules (MIMs) over the past couple of decades. These bistable MIMs generally come in the form of [2]rotaxanes, molecular compounds that constitute a ring mechanically interlocked around a dumbbell-shaped component, or [2]catenanes, which are composed of two mechanically interlocked rings. As a result of their interlocked nature, bistable MIMs possess the inherent propensity to express controllable intramolecular, large-amplitude, and reversible motions in response to redox stimuli. In this Account, we rationalize the kinetic behavior in the ground state for a large assortment of these types of bistable MIMs, including both rotaxanes and catenanes. These structures have proven useful in a variety of applications ranging from drug delivery to molecular electronic devices. These bistable donor-acceptor MIMs can switch between two different isomeric states. The favored isomer, known as the ground-state co-conformation (GSCC) is in equilibrium with the less favored metastable state co-conformation (MSCC). The forward (kf) and backward (kb) rate constants associated with this ground-state equilibrium are intimately connected to each other through the ground-state distribution constant, KGS. Knowing the rate constants that govern the kinetics and bring about the equilibration between the MSCC and GSCC, allows researchers to understand the operation of these bistable MIMs in a device setting and apply them toward the construction of artificial molecular machines. The three biggest influences on the ground-state rate constants arise from
Directory of Open Access Journals (Sweden)
Baiyu Liu
2014-01-01
Full Text Available We consider a class of coupled nonlinear Schrödinger systems with potential terms and combined power-type nonlinearities. We establish the existence of ground states, by using a variational method. As an application, some symmetry results for ground states of Schrödinger systems with harmonic potential terms are obtained.
Institute of Scientific and Technical Information of China (English)
姜伟; 魏国柱; 杜安; 张起
2002-01-01
The properties of the ground state in the spin-2 transverse Ising model with the presence of a crystal field arestudied by using the effective-field theory with correlations. The longitudinal and transverse magnetizations, the phasediagram and the internal energy in the ground state are given numerically for a honeycomb lattice (z=3).
Institute of Scientific and Technical Information of China (English)
姜伟; 魏国柱; 等
2002-01-01
The properties of the ground state in the spin-2 transverse Ising model with the presence of a crystal of a crystal field are studied by using the effective-field theory with correlations,The longitudinal and transverse magnetizations,the phase diagram and the internal energy in the ground state are given numerically for a honeycomb lattice(z=3).
Vahdat, Vahid; Ryan, Kathleen E; Keating, Pamela L; Jiang, Yijie; Adiga, Shashishekar P; Schall, J David; Turner, Kevin T; Harrison, Judith A; Carpick, Robert W
2014-07-22
In this study, we explore the wear behavior of amplitude modulation atomic force microscopy (AM-AFM, an intermittent-contact AFM mode) tips coated with a common type of diamond-like carbon, amorphous hydrogenated carbon (a-C:H), when scanned against an ultra-nanocrystalline diamond (UNCD) sample both experimentally and through molecular dynamics (MD) simulations. Finite element analysis is utilized in a unique way to create a representative geometry of the tip to be simulated in MD. To conduct consistent and quantitative experiments, we apply a protocol that involves determining the tip-sample interaction geometry, calculating the tip-sample force and normal contact stress over the course of the wear test, and precisely quantifying the wear volume using high-resolution transmission electron microscopy imaging. The results reveal gradual wear of a-C:H with no sign of fracture or plastic deformation. The wear rate of a-C:H is consistent with a reaction-rate-based wear theory, which predicts an exponential dependence of the rate of atom removal on the average normal contact stress. From this, kinetic parameters governing the wear process are estimated. MD simulations of an a-C:H tip, whose radius is comparable to the tip radii used in experiments, making contact with a UNCD sample multiple times exhibit an atomic-level removal process. The atomistic wear events observed in the simulations are correlated with under-coordinated atomic species at the contacting surfaces.
Gnedin, Yu N; Ignjatovic, Lj M; Sakan, N M; Sreckovic, V A; Zakharov, M Yu; Bezuglov, N N; Klycharev, A N; 10.1016/j.newar.2009.07.003
2012-01-01
Elementary processes in astrophysical phenomena traditionally attract researchers attention. At first this can be attributed to a group of hemi-ionization processes in Rydberg atom collisions with ground state parent atoms. This processes might be studied as a prototype of the elementary process of the radiation energy transformation into electrical one. The studies of nonlinear mechanics have shown that so called regime of dynamic chaos should be considered as typical, rather than exceptional situation in Rydberg atoms collision. From comparison of theory with experimental results it follows that a such kind of stochastic dynamic processes, occurred during the single collision, may be observed.
Jiang, H. R.; Wu, M. C.; Zhou, X. L.; Yan, X. H.; Zhao, T. S.
2016-09-01
Carbon materials have been widely used to form air cathodes for non-aqueous sodium-oxygen (Nasbnd O2) batteries due to their large specific surface area, high conductivity and low cost. However, the effect of carbon structures at the atomic level remains poorly understood. In this work, a first-principles study is conducted to investigate how representative carbon structures, including graphite (0001) surface, point defects and fractured edge, influence the discharge and charge processes of non-aqueous Nasbnd O2 batteries. It is found that the single vacancy (SV) defect has the largest adsorption energy (5.81 eV) to NaO2 molecule among the structures studied, even larger than that of the NaO2 molecule on NaO2 crystal (2.81 eV). Such high adsorption energy is attributed to two factors: the dangling atoms in SV defects decrease the distance from NaO2 molecules, and the attachment through oxygen atoms increases the electrons transfer. The findings suggest that SV defects can act as the nucleation sites for NaO2 in the discharge process, and increasing the number of SV defects can facilitate the uniform formation of small-sized particles. The uniformly distributed discharge products lower the possibility for pore clogging, leading to an increased discharge capacity and improved cyclability for non-aqueous Nasbnd O2 batteries.
Energy Technology Data Exchange (ETDEWEB)
Belenkov, E. A., E-mail: belenkov@csu.ru [Chelyabinsk State University (Russian Federation); Mavrinskii, V. V. [Nosov Magnitogorsk State Technical University (Russian Federation); Belenkova, T. E.; Chernov, V. M. [Chelyabinsk State University (Russian Federation)
2015-05-15
A model scheme is proposed for obtaining layered compounds consisting of carbon atoms in the sp- and (vnsp){sup 2}-hybridized states. This model is used to find the possibility of existing the following seven basic structural modifications of graphyne: α-, β1-, β2-, β3-, γ1-, γ2-, and γ3-graphyne. Polymorphic modifications β3 graphyne and γ3 graphyne are described. The basic structural modifications of graphyne contain diatomic polyyne chains and consist only of carbon atoms in two different crystallographically equivalent states. Other nonbasic structural modifications of graphyne can be formed via the elongation of the carbyne chains that connect three-coordinated carbon atoms and via the formation of graphyne layers with a mixed structure consisting of basic layer fragments, such as α-β-graphyne, α-γ-graphyne, and β-γ-graphyne. The semiempirical quantum-mechanical MNDO, AM1, and PM3 methods and ab initio STO6-31G basis calculations are used to find geometrically optimized structures of the basic graphyne layers, their structural parameters, and energies of their sublimation. The energy of sublimation is found to be maximal for γ2-graphyne, which should be the most stable structural modification of graphyne.
Ground State Properties of New Element Z = 113 and Its Alpha Decay Chain
Institute of Scientific and Technical Information of China (English)
TAI Fei; CHEN Ding-Han; XU Chang; REN Zhong-Zhou
2005-01-01
@@ We investigate the ground state properties of the new element 278113 and of the α-decay chain with different models, where the new element Z = 113 has been produced at RIKEN in Japan by cold-fusion reaction [Morita et al.J.Phys.Soc.Jpn.73 (2004) 2593].The experimental decay energies are reproduced by the deformed relativistic mean-field model, by the Skyrme-Hartree-Fock (SHF) model, and by the macroscopic-microscopic model.Theoretical half-lives also reasonably agree with the data.Calculations further show that prolate deformation is important for the ground states of the nuclei in the α-decay chain of 278113.The common points and differences among different models are compared and discussed.
Influence of free carriers on exciton ground states in quantum wells
Energy Technology Data Exchange (ETDEWEB)
Klochikhin, A.A. [Ioffe Physical Technical Institute, 194021 St. Petersburg (Russian Federation); Nuclear Physics Institute, 350000 St. Petersburg (Russian Federation); Kochereshko, V.P., E-mail: vladimir.kochereshko@mail.ioffe.ru [Ioffe Physical Technical Institute, 194021 St. Petersburg (Russian Federation); Spin Optics Laboratory, St. Petersburg State University, 198904 St. Petersburg (Russian Federation); Tatarenko, S. [CEA-CNRS Group “Nanophysique et Semiconducteurs”, Institut Néel, CNRS and Universite Joseph Fourier, 25 Avenue des Martyrs, 38042 Grenoble (France)
2014-10-15
The influence of free carriers on the ground state of the exciton at zero magnetic field in a quasi-two-dimensional quantum well that contains a gas of free electrons is considered in the framework of the random phase approximation. The effects of the exciton–charge-density interaction and the inelastic scattering processes due to the electron–electron exchange interaction are taken into account. The effect of phase-space filling is considered using an approximate approach. The results of the calculation are compared with the experimental data. - Highlights: • We discussed the effect of free carriers on the exciton ground state in quantum wells. • The processes of exciton–electron scattering become the most important for excitons in doped QWs. • The direct Coulomb scattering can be neglected. • The most important becomes the exchange inelastic exciton–electron scattering.
VARIATIONAL CALCULATION ON GROUND-STATE ENERGY OF BOUND POLARONS IN PARABOLIC QUANTUM WIRES
Institute of Scientific and Technical Information of China (English)
WANG ZHUANG-BING; WU FU-LI; CHEN QING-HU; JIAO ZHENG-KUAN
2001-01-01
Within the framework of Feynman path-integral variational theory, we calculate the ground-state energy of a polaron in parabolic quantum wires in the presence of a Coulomb potential. It is shown that the polaronic correction to the ground-state energy is more sensitive to the electron-phonon coupling constant than the Coulomb binding parameter,and it increases monotonically with decreasing effective wire radius. Moreover, compared to the results obtained by Feynman Haken variational path-integral theory, we obtain better results within the Feynman path-integral variational approach (FV approach). Applying our calculation to several polar semiconductor quantum wires, we find that the polaronic correction can be considerably large.
Ultracold Dipolar Gas of Fermionic 23Na40 K Molecules in Their Absolute Ground State.
Park, Jee Woo; Will, Sebastian A; Zwierlein, Martin W
2015-05-22
We report on the creation of an ultracold dipolar gas of fermionic 23Na40 K molecules in their absolute rovibrational and hyperfine ground state. Starting from weakly bound Feshbach molecules, we demonstrate hyperfine resolved two-photon transfer into the singlet X 1Σ+|v=0,J=0⟩ ground state, coherently bridging a binding energy difference of 0.65 eV via stimulated rapid adiabatic passage. The spin-polarized, nearly quantum degenerate molecular gas displays a lifetime longer than 2.5 s, highlighting NaK's stability against two-body chemical reactions. A homogeneous electric field is applied to induce a dipole moment of up to 0.8 D. With these advances, the exploration of many-body physics with strongly dipolar Fermi gases of 23Na40K molecules is within experimental reach.
Relativistic analysis of nuclear ground state densities at 135 to 200 MeV
Indian Academy of Sciences (India)
M A Suhail; N Neeloffer; Z A Khan
2005-12-01
A relativistic analysis of p + 40Ca elastic scattering with different nuclear ground state target densities at 135 to 200 MeV is presented in this paper. It is found that the IGO densities are more consistent in reproducing the data over the energy range considered here. The reproduction of spin-rotation-function data with the simultaneous fitting of differential cross-section and analyzing power, and the appearance of wine-bottle-bottom shaped Re eff() in the transition energy region, sensitively depends on the input nuclear ground state densities and are not solely the relativistic characteristic signatures. We also found that the wine-bottle-bottom shaped Re eff() is preferred by the spin observables in the transition energy region (i.e. 181 MeV to 200 MeV).
Search for $^{12}$C+$^{12}$C clustering in $^{24}$Mg ground state
Indian Academy of Sciences (India)
B N JOSHI; ARUN K JAIN; D C BISWAS; B V JOHN; Y K GUPTA; L S DANU; R P VIND; G K PRAJAPATI; S MUKHOPADHYAY; A SAXENA
2017-02-01
In the backdrop of many models, the heavy cluster structure of the ground state of $^{24}$Mg has been probed experimentally for the first time using the heavy cluster knockout reaction $^{24}$Mg($^{12}$C, $^{212}$C)$^{12}$C in thequasifree scattering kinematic domain. In the ($^{12}$C, $^{212}$C) reaction, the direct $^{12}$C-knockout cross-section was found to be very small. Finite-range knockout theory predictions were much larger for ($^{12}$C, 212C) reaction,indicating a very small $^{12}$C−$^{12}$C clustering in $^{24}$Mg(g.s.). Our present results contradict most of the proposed heavy cluster ($^{12}$C+$^{12}$C) structure models for the ground state of $^{24}$Mg.
Adiabatic mixed-field orientation of ground-state-selected carbonyl sulfide molecules
Kienitz, Jens S; Mullins, Terry; Długołęcki, Karol; González-Férez, Rosario; Küpper, Jochen
2016-01-01
We experimentally demonstrated strong adiabatic mixed-field orientation of carbonyl sulfide molecules (OCS) in their absolute ground state of $\\text{N}_{\\text{up}}/\\text{N}_{\\text{tot}}=0.882$. OCS was oriented in combined non-resonant laser and static electric fields inside a two-plate velocity map imaging spectrometer. The transition from non-adiabatic to adiabatic orientation for the rotational ground state was studied by varying the applied laser and static electric field. Above static electric field strengths of 10~kV/cm and laser intensities of $10^{11} \\text{W/cm}^2$ the observed degree of orientation reached a plateau. These results are in good agreement with computational solutions of the time-dependent Schr\\"odinger equation.
Ground-state properties of K-isotopes from laser and $\\beta$-NMR spectroscopy
Lievens, P; Rajabali, M M; Krieger, A R
By combining high-resolution laser spectroscopy with $\\beta$-NMR spectroscopy on polarized K-beams we aim to establish the ground-state spins and magnetic moments of the neutron-rich $^{48,49,50,51}$K isotopes from N=29 to N=32. Spins and magnetic moments of the odd-K isotopes up to N=28 reveal an inversion of the ground-state, from the normal $\\,{I}$=3/2 ($\\pi{d}_{3/2}^{-1}$) in $^{41-45}$K$\\to\\,{I}$=1/2 ($\\pi{s}_{1/2}^{-1}$) in $^{47}$K. This inversion of the proton single particle levels is related to the strong proton $d_{3/2}$ - neutron $f_{7/2}$ interaction which lowers the energy of the $\\pi{d}_{3/2}$ single particle state when filling the $\
Candidates for Long Lived High-K Ground States in Superheavy Nuclei
Jachimowicz, P; Skalski, J
2015-01-01
On the basis of systematic calculations for 1364 heavy and superheavy nuclei, including odd-systems, we have found a few candidates for high-K ground states in superheavy nuclei. The macroscopic-microscopic model based on the deformed Woods-Saxon single particle potential which we use offers a reasonable description of SH systems, including known: nuclear masses, $Q_{\\alpha}$-values, fission barriers, ground state deformations, super- and hyper-deformed minima in the heaviest nuclei. %For odd and odd-odd systems, both ways of including pairing correlations, % blocking and the quasi-particle method, have been applied. Exceptionally untypical high-K intruder contents of the g.s. found for some nuclei accompanied by a sizable excitation of the parent configuration in daughter suggest a dramatic hindrance of the $\\alpha$-decay. Multidimensional hyper-cube configuration - constrained calculations of the Potential Energy Surfaces (PES's) for one especially promising candidate, $^{272}$ Mt, shows a $\\backsimeq$ 6 Me...
Ground state energy of a non-integer number of particles with δ attractive interactions
Brunet, Éric; Derrida, Bernard
2000-04-01
We show how to define and calculate the ground state energy of a system of quantum particles with δ attractive interactions when the number of particles n is non-integer. The question is relevant to obtain the probability distribution of the free energy of a directed polymer in a random medium. When one expands the ground state energy in powers of the interaction, all the coefficients of the perturbation series are polynomials in n, allowing to define the perturbation theory for non-integer n. We develop a procedure to calculate all the cumulants of the free energy of the directed polymer and we give explicit, although complicated, expressions of the first three cumulants.
Ground state correlations and mean-field in $^{16}O$, 2
Mihaila, B; Mihaila, Bogdan; Heisenberg, Jochen H.
2000-01-01
We continue the investigations of the $^{16}$O ground state using the coupled-cluster expansion [$\\exp({\\bf S})$] method with realistic nuclear interaction. In this stage of the project, we take into account the three nucleon interaction, and examine in some detail the definition of the internal Hamiltonian, thus trying to correct for the center-of-mass motion. We show that this may result in a better separation of the internal and center-of-mass degrees of freedom in the many-body nuclear wave function. The resulting ground state wave function is used to calculate the "theoretical" charge form factor and charge density. Using the "theoretical" charge density, we generate the charge form factor in the DWBA picture, which is then compared with the available experimental data. The longitudinal response function in inclusive electron scattering for $^{16}$O is also computed.
Lower ground state due to counter-rotating wave interaction in trapped ion system
Liu, T; Feng, M
2007-01-01
We consider a single ion confined in a trap under radiation of two traveling waves of lasers. In the strong-excitation regime and without the restriction of Lamb-Dicke limit, the Hamiltonian of the system is similar to a driving Jaynes-Cummings model without rotating wave approximation (RWA). The approach we developed enables us to present a complete eigensolutions, which makes it available to compare with the solutions under the RWA. We find that, the ground state in our non-RWA solution is energically lower than the counterpart under the RWA. If we have the ion in the ground state, it is equivalent to a spin dependent force on the trapped ion. Discussion is made for the difference between the solutions with and without the RWA, and for the relevant experimental test, as well as for the possible application in quantum information processing.
Classical and quantum filaments in the ground state of trapped dipolar Bose gases
Cinti, Fabio; Boninsegni, Massimo
2017-07-01
We study, by quantum Monte Carlo simulations, the ground state of a harmonically confined dipolar Bose gas with aligned dipole moments and with the inclusion of a repulsive two-body potential of varying range. Two different limits can clearly be identified, namely, a classical one in which the attractive part of the dipolar interaction dominates and the system forms an ordered array of parallel filaments and a quantum-mechanical one, wherein filaments are destabilized by zero-point motion, and eventually the ground state becomes a uniform cloud. The physical character of the system smoothly evolves from classical to quantum mechanical as the range of the repulsive two-body potential increases. An intermediate regime is observed in which ordered filaments are still present, albeit forming different structures from the ones predicted classically; quantum-mechanical exchanges of indistinguishable particles across different filaments allow phase coherence to be established, underlying a global superfluid response.
Universal Wave-Function Overlap and Universal Topological Data from Generic Gapped Ground States.
Moradi, Heidar; Wen, Xiao-Gang
2015-07-17
We propose a way-universal wave-function overlap-to extract universal topological data from generic ground states of gapped systems in any dimensions. Those extracted topological data might fully characterize the topological orders with a gapped or gapless boundary. For nonchiral topological orders in (2+1)D, these universal topological data consist of two matrices S and T, which generate a projective representation of SL(2,Z) on the degenerate ground state Hilbert space on a torus. For topological orders with a gapped boundary in higher dimensions, these data constitute a projective representation of the mapping class group MCG(M^{d}) of closed spatial manifold M^{d}. For a set of simple models and perturbations in two dimensions, we show that these quantities are protected to all orders in perturbation theory. These overlaps provide a much more powerful alternative to the topological entanglement entropy and allow for more efficient numerical implementations.
Ground States and Excited States in a Tunable Graphene Quantum Dot
Institute of Scientific and Technical Information of China (English)
WANG Lin-Jun; CAO Gang; TU Tao; LI Hai-Ou; ZHOU Cheng; HAO Xiao-Jie; GUO Guang-Can; GUO Guo-Ping
2011-01-01
We prepare an etched gate tunable quantum dot in single-layer graphene and present transport measurement in this system. We extract the information of the ground states and excited states of the graphene quantum dot, as denoted by the presence of characteristic Coulomb blockade diamond diagrams. The results demonstrate that the quantum dot in single-layer graphene bodes well in future quantum transport study and quantum computing applications.%@@ We prepare an etched gate tunable quantum dot in single-layer graphene and present transport measurement in this system.We extract the information of the ground states and excited states of the graphene quantum dot, as denoted by the presence of characteristic Coulomb blockade diamond diagrams.The results demonstrate that the quantum dot in single-layer graphene bodes well in future quantum transport study and quantum computing applications.
Ground states of bilayered and extended t-J-U models
Energy Technology Data Exchange (ETDEWEB)
Voo, Khee-Kyun, E-mail: kkvoo@mail.oit.edu.tw
2015-09-04
The ground states of bilayered and extended t-J-U models are investigated with renormalized mean field theory. The trial wave functions are Gutzwiller projected Hartree–Fock states, and the site double occupancies are variational parameters. It is found that a spontaneous interlayer phase separation (PS) may arise in bilayers. In electron–hole doping asymmetric systems, the propensity for PS is stronger in electron doped bands. Via a PS, superconductivity can survive to lower doping densities, and antiferromagnetism in electron doped systems may survive to higher doping densities. The result is related to the superconducting cuprates. - Highlights: • Ground states in doped bilayered t-J-U models are studied. • Variational wave functions are Gutzwiller projected wave functions. • Site double occupancies are variational parameters. • Spontaneous interlayer phase separation may occur in bilayers. • Stronger tendency toward phase separation in electron doped bilayers.
ON THE RADIAL GROUND STATE OFP-LAPLACIAN EQUATION WITH GRADIENT TERM PERTURBATION
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
In this paper,authors consider the existence,uniqueness and nonexistence of the radial ground state to the following p-Laplacian equation:△pu+uq-|Dulσ=0,x ∈Rn,where 2≤p
High-precision quadrupole moment reveals significant intruder component in 20 13 33Al ground state
Heylen, H.; De Rydt, M.; Neyens, G.; Bissell, M. L.; Caceres, L.; Chevrier, R.; Daugas, J. M.; Ichikawa, Y.; Ishibashi, Y.; Kamalou, O.; Mertzimekis, T. J.; Morel, P.; Papuga, J.; Poves, A.; Rajabali, M. M.; Stödel, C.; Thomas, J. C.; Ueno, H.; Utsuno, Y.; Yoshida, N.; Yoshimi, A.
2016-09-01
The electric quadrupole moment of the 20 13 33Al ground state, located at the border of the island of inversion, was obtained using continuous-beam β -detected nuclear quadrupole resonance (β -NQR). From the measured quadrupole coupling constant νQ=2.31 (4 ) MHz in an α -Al2O3 crystal, a precise value for the electric quadrupole moment is extracted: 33Al>Qs 141 (3 ) mb. A comparison with large-scale shell model calculations shows that 33Al has at least 50% intruder configurations in the ground state wave function, favoring the excitation of two neutrons across the N =20 shell gap. 33Al therefore clearly marks the gradual transition north of the deformed Na and Mg nuclei towards the normal Z ≥14 isotopes.
Ground State Density Distribution of Bose-Fermi Mixture in a One-Dimensional Harmonic Trap
Institute of Scientific and Technical Information of China (English)
HAO Ya-Jiang
2011-01-01
By the density-functional calculation we investigate the ground-state properties of Bose-Fermi mixture confined in one-dimensional harmonic traps. The homogeneous mixture of bosons and polarized fermions with contact interaction can be exactly solved by the Bethe-ansatz method. After giving the exact formula of ground state energy density, we employ the local-density approximation to determine the density distribution of each component. It is shown that with the increase in interaction, the total density distribution evolves to Fermi-like distribution and the system exhibits phase separation between two components when the interaction is strong enough but finite. While in the infinite interaction limit both bosons and fermions display the completely same Fermi-like distributions and phase separation disappears.