Relativistic collisions of structured atomic particles
Voitkiv, A.; Ullrich, J. [Max-Planck-Institut fuer Kernphysik, Heidelberg (Germany)
2008-07-01
The book reviews the progress achieved over the last decade in the study of collisions between an ion and an atom in which both the atomic particles carry electrons and can undergo transitions between their internal states - including continua. It presents the detailed considerations of different theoretical approaches, that can be used to describe collisions of structured atomic particles for the very broad interval of impact energies ranging from 0.5-1 MeV/u till extreme relativistic energies where the collision velocity very closely approaches the speed of light. (orig.)
Workshop on foundations of the relativistic theory of atomic structure
None
1981-03-01
The conference is an attempt to gather state-of-the-art information to understand the theory of relativistic atomic structure beyond the framework of the original Dirac theory. Abstracts of twenty articles from the conference were prepared separately for the data base. (GHT)
The grasp2K relativistic atomic structure package
Jönsson, P.; He, X.; Froese Fischer, C.; Grant, I. P.
2007-10-01
This paper describes grasp2K, a general-purpose relativistic atomic structure package. It is a modification and extension of the GRASP92 package by [F.A. Parpia, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. 94 (1996) 249]. For the sake of continuity, two versions are included. Version 1 retains the GRASP92 formats for wave functions and expansion coefficients, but no longer requires preprocessing and more default options have been introduced. Modifications have eliminated some errors, improved the stability, and simplified interactive use. The transition code has been extended to cases where the initial and final states have different orbital sets. Several utility programs have been added. Whereas Version 1 constructs a single interaction matrix for all the J's and parities, Version 2 treats each J and parity as a separate matrix. This block structure results in a reduction of memory use and considerably shorter eigenvectors. Additional tools have been developed for this format. The CPU intensive parts of Version 2 have been parallelized using MPI. The package includes a "make" facility that relies on environment variables. These make it easier to port the application to different platforms. The present version supports the 32-bit Linux and ibmSP environments where the former is compatible with many Unix systems. Descriptions of the features and the program/data flow of the package will be given in some detail in this report. Program summaryProgram title: grasp2K Catalogue identifier: ADZL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZL_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 213 524 No. of bytes in distributed program, including test data, etc.: 1 328 588 Distribution format: tar.gz Programming language: Fortran and C Computer: Intel
Spectral fine structure of the atomic ground states based on full relativistic theory
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.
New version: GRASP2K relativistic atomic structure package
Jönsson, P.; Gaigalas, G.; Bieroń, J.; Fischer, C. Froese; Grant, I. P.
2013-09-01
, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 730252 No. of bytes in distributed program, including test data, etc.: 14808872 Distribution format: tar.gz Programming language: Fortran. Computer: Intel Xeon, 2.66 GHz. Operating system: Suse, Ubuntu, and Debian Linux 64-bit. RAM: 500 MB or more Classification: 2.1. Catalogue identifier of previous version: ADZL_v1_0 Journal reference of previous version: Comput. Phys. Comm. 177 (2007) 597 Does the new version supersede the previous version?: Yes Nature of problem: Prediction of atomic properties — atomic energy levels, oscillator strengths, radiative decay rates, hyperfine structure parameters, Landé gJ-factors, and specific mass shift parameters — using a multiconfiguration Dirac-Hartree-Fock approach. Solution method: The computational method is the same as in the previous GRASP2K [1] version except that for v3 codes the njgraf library module [2] for recoupling has been replaced by librang [3,4]. Reasons for new version: New angular libraries with improved performance are available. Also methodology for transforming from jj- to LSJ-coupling has been developed. Summary of revisions: New angular libraries where the coefficients of fractional parentage have been extended to j=9/2, making calculations feasible for the lanthanides and actinides. Inclusion of a new program jj2lsj, which reports the percentage composition of the wave function in LSJ. Transition programs have been modified to produce a file of transition data with one record for each transition in the same format as Atsp2K [C. Froese Fischer, G. Tachiev, G. Gaigalas and M.R. Godefroid, Comput. Phys. Commun. 176 (2007) 559], which identifies each atomic state by the total energy and a label for the CSF with the largest expansion coefficient in LSJ intermediate coupling. Updated to 64-bit architecture. A
Observation of relativistic antihydrogen atoms
Blanford, Glenn Delfosse, Jr.
1997-09-01
An observation of relativistic antihydrogen atoms is reported in this dissertation. Experiment 862 at Fermi National Accelerator Laboratory observed antihydrogen atoms produced by the interaction of a circulating beam of high momentum (3 production is outlined within. The cross section corresponds to the process where a high momentum antiproton causes e+e/sp- pair creation near a nucleus with the e+ being captured by the antiproton. Antihydrogen is the first atom made exclusively of antimatter to be detected. The observation experiment's results are the first step towards an antihydrogen spectroscopy experiment which would measure the n = 2 Lamb shift and fine structure.
Relativistic effects in atom gravimeters
Tan, Yu-Jie; Shao, Cheng-Gang; Hu, Zhong-Kun
2017-01-01
Atom interferometry is currently developing rapidly, which is now reaching sufficient precision to motivate laboratory tests of general relativity. Thus, it is extremely significant to develop a general relativistic model for atom interferometers. In this paper, we mainly present an analytical derivation process and first give a complete vectorial expression for the relativistic interferometric phase shift in an atom interferometer. The dynamics of the interferometer are studied, where both the atoms and the light are treated relativistically. Then, an appropriate coordinate transformation for the light is performed crucially to simplify the calculation. In addition, the Bordé A B C D matrix combined with quantum mechanics and the "perturbation" approach are applied to make a methodical calculation for the total phase shift. Finally, we derive the relativistic phase shift kept up to a sensitivity of the acceleration ˜1 0-14 m/s 2 for a 10 -m -long atom interferometer.
A Simple Relativistic Bohr Atom
Terzis, Andreas F.
2008-01-01
A simple concise relativistic modification of the standard Bohr model for hydrogen-like atoms with circular orbits is presented. As the derivation requires basic knowledge of classical and relativistic mechanics, it can be taught in standard courses in modern physics and introductory quantum mechanics. In addition, it can be shown in a class that…
A Simple Relativistic Bohr Atom
Terzis, Andreas F.
2008-01-01
A simple concise relativistic modification of the standard Bohr model for hydrogen-like atoms with circular orbits is presented. As the derivation requires basic knowledge of classical and relativistic mechanics, it can be taught in standard courses in modern physics and introductory quantum mechanics. In addition, it can be shown in a class that…
Observation of relativistic antihydrogen atoms
Blanford, Glenn DelFosse
1998-01-01
An observation of relativistic antihydrogen atoms is reported in this dissertation. Experiment 862 at Fermi National Accelerator Laboratory observed antihydrogen atoms produced by the interaction of a circulating beam of high momentum (3 < p < 9 GeV/c) antiprotons and a jet of molecular hydrogen gas. Since the neutral antihydrogen does not bend in the antiproton source magnets, the detectors could be located far from the interaction point on a beamline tangent to the storage ring. The detection of the antihydrogen is accomplished by ionizing the atoms far from the interaction point. The positron is deflected by a magnetic spectrometer and detected, as are the back to back photons resulting from its annihilation. The antiproton travels a distance long enough for its momentum and time of flight to be measured accurately. A statistically significant sample of 101 antihydrogen atoms has been observed. A measurement of the cross section for {bar H}{sup 0} production is outlined within. The cross section corresponds to the process where a high momentum antiproton causes e{sup +} e{sup -} pair creation near a nucleus with the e{sup +} being captured by the antiproton. Antihydrogen is the first atom made exclusively of antimatter to be detected. The observation experiment's results are the first step towards an antihydrogen spectroscopy experiment which would measure the n = 2 Lamb shift and fine structure.
GRASP92: a package for large-scale relativistic atomic structure calculations
Parpia, F. A.; Froese Fischer, C.; Grant, I. P.
2006-12-01
of CSFs sharing the same quantum numbers is determined using the configuration-interaction (CI) procedure that results upon varying the expansion coefficients to determine the extremum of a variational functional. Radial functions may be determined by numerically solving the multiconfiguration Dirac-Fock (MCDF) equations that result upon varying the orbital radial functions or some subset thereof so as to obtain an extremum of the variational functional. Radial wavefunctions may also be determined using a screened hydrogenic or Thomas-Fermi model, although these schemes generally provide initial estimates for MCDF self-consistent-field (SCF) calculations. Transition properties for pairs of ASFs are computed from matrix elements of multipole operators of the electromagnetic field. All matrix elements of CSFs are evaluated using the Racah algebra. Reasons for the new version: During recent studies using the general relativistic atomic structure package (GRASP92), several errors were found, some of which might have been present already in the earlier GRASP92 version (program ABJN_v1_0, Comput. Phys. Comm. 55 (1989) 425). These errors were reported and discussed by Froese Fischer, Gaigalas, and Ralchenko in a separate publication [C. Froese Fischer, G. Gaigalas, Y. Ralchenko, Comput. Phys. Comm. 175 (2006) 738-744. [7
Relativistic Scott correction for atoms and molecules
Solovej, Jan Philip; Sørensen, Thomas Østergaard; Spitzer, Wolfgang Ludwig
2010-01-01
We prove the first correction to the leading Thomas-Fermi energy for the ground state energy of atoms and molecules in a model where the kinetic energy of the electrons is treated relativistically. The leading Thomas-Fermi energy, established in [25], as well as the correction given here, are of ......We prove the first correction to the leading Thomas-Fermi energy for the ground state energy of atoms and molecules in a model where the kinetic energy of the electrons is treated relativistically. The leading Thomas-Fermi energy, established in [25], as well as the correction given here......, are of semiclassical nature. Our result on atoms and molecules is proved from a general semiclassical estimate for relativistic operators with potentials with Coulomb-like singularities. This semiclassical estimate is obtained using the coherent state calculus introduced in [36]. The paper contains a unified treatment...
General Relativistic Effects in Atom Interferometry
Dimopoulos, Savas; /Stanford U., Phys. Dept.; Graham, Peter W.; /SLAC /Stanford U., Phys. Dept.; Hogan, Jason M.; Kasevich, Mark A.; /Stanford U., Phys. Dept.
2008-03-17
Atom interferometry is now reaching sufficient precision to motivate laboratory tests of general relativity. We begin by explaining the non-relativistic calculation of the phase shift in an atom interferometer and deriving its range of validity. From this we develop a method for calculating the phase shift in general relativity. This formalism is then used to find the relativistic effects in an atom interferometer in a weak gravitational field for application to laboratory tests of general relativity. The potentially testable relativistic effects include the non-linear three-graviton coupling, the gravity of kinetic energy, and the falling of light. We propose experiments, one currently under construction, that could provide a test of the principle of equivalence to 1 part in 10{sup 15} (300 times better than the present limit), and general relativity at the 10% level, with many potential future improvements. We also consider applications to other metrics including the Lense-Thirring effect, the expansion of the universe, and preferred frame and location effects.
Recurrence relation for relativistic atomic matrix elements
Martínez y Romero, R P; Salas-Brito, A L
2000-01-01
Recurrence formulae for arbitrary hydrogenic radial matrix elements are obtained in the Dirac form of relativistic quantum mechanics. Our approach is inspired on the relativistic extension of the second hypervirial method that has been succesfully employed to deduce an analogous relationship in non relativistic quantum mechanics. We obtain first the relativistic extension of the second hypervirial and then the relativistic recurrence relation. Furthermore, we use such relation to deduce relativistic versions of the Pasternack-Sternheimer rule and of the virial theorem.
Lee, Y.S.
1977-11-01
The effects of the 4f shell of electrons and the relativity of valence electrons are compared. The effect of 4f shell (lanthanide contraction) is estimated from the numerical Hartree-Fock (HF) calculations of pseudo-atoms corresponding to Hf, Re, Au, Hg, Tl, Pb and Bi without 4f electrons and with atomic numbers reduced by 14. The relativistic effect estimated from the numerical Dirac-Hartree-Fock (DHF) calculations of those atoms is comparable in the magnitude with that of the 4f shell of electrons. Both are larger for 6s than for 5d or 6p electrons. The various relativistic effects on valence electrons are discussed in detail to determine the proper level of the approximation for the valence electron calculations of systems with heavy elements. An effective core potential system has been developed for heavy atoms in which relativistic effects are included in the effective potentials.
Relativistic Transitions in the Hydrogenic Atoms
Boudet, R
2009-01-01
When one approaches the study of the quantal relativistic theory of the electron, one may be surprised by the gap which lies between the frame of the experiments, i.e. the real geometry of the space and time, and the abstraction of the complex matrices and spinors formalism employed in the presentation of the theory. This book uses a theory of the electron, introduced by David Hestenes, in which the mathematical language is the same as the one of the geometry of the space and time. Such a language not only allows one to find again the well known results concerning the one-electron atoms theory but furthermore leads easily to the resolution of problems considered for a long time without solution.
Excess Charge for Pseudo-relativistic Atoms in Hartree-Fock Theory
Dall'Acqua, Anna; Solovej, Jan Philip
2010-01-01
We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded.......We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded....
Excess Charge for Pseudo-relativistic Atoms in Hartree-Fock Theory
Dall'Acqua, Anna; Solovej, Jan Philip
2010-01-01
We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded.......We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded....
Towards Relativistic Atomic Physics and Post-Minkowskian Gravitational Waves
Lusanna, Luca
2009-01-01
A review is given of the formulation of relativistic atomic theory, in which there is an explicit realization of the Poincare' generators, both in the inertial and in the non-inertial rest-frame instant form of dynamics in Minkowski space-time. This implies the need to solve the problem of the relativistic center of mass of an isolated system and to describe the transitions from different conventions for clock synchronization, namely for the identifications of instantaneous 3-spaces, as gauge transformations. These problems, stemming from the Lorentz signature of space-time, are a source of non-locality, which induces a spatial non-separability in relativistic quantum mechanics, with implications for relativistic entanglement. Then the classical system of charged particles plus the electro-magnetic field is studied in the framework of ADM canonical tetrad gravity in asymptotically Minkowskian space-times admitting the ADM Poincare' group at spatial infinity, which allows to get the general relativistic extens...
The relativistic Scott correction for atoms and molecules
Solovej, Jan Philip; Spitzer, Wolfgang L
2008-01-01
We prove the first correction to the leading Thomas-Fermi energy for the ground state energy of atoms and molecules in a model where the kinetic energy of the electrons is treated relativistically. The leading Thomas-Fermi energy, established in [Sorensen], as well as the correction given here are of semi-classical nature. Our result on atoms and molecules is proved from a general semi-classical estimate for relativistic operators with potentials with Coulomb-like singularities. This semi-classical estimate is obtained using the coherent state calculus introduced in [Solovej-Spitzer]. The paper contains a unified treatment of the relativistic as well as the non-relativistic case.
K-shell ionization in relativistic ion-atom collisions
Mehler, G.; Soff, G.; Rumrich, K.; Greiner, W.
1989-08-01
We present calculations of K-shell ionization probabilities in asymmetric ion-atom collisions at relativistic velocities of the projectile. The time-dependent Dirac equation is represented as a system of coupled differential equations. The transition probabilities are determined using the coordinate space method. This necessitates an extension of the angular momentum coupling compared with nonrelativistic collision systems. Effects of the relativistic projectile motion on the coupling matrix elements and their consequences on K-shell ionization are discussed. (orig.).
K-shell ionization in relativistic ion-atom collisions
Mehler, G.; Rumrich, K.; Greiner, W.; Soff, G.
1989-02-01
We present calculations of K-shell ionization probabilities in asymmetric ion-atom collisions at relativistic velocities of the projectile. The time-dependent Dirac equation is represented as a system of coupled differential equations. The transition probabilities are determined using the coordinate space method. This necessitates an extension of the angular momentum coupling compared with nonrelativistic collision systems. Effects of the relativistic projectile motion on the coupling matrix elements and their consequences on K-shell ionization are discussed.
Relativistic Ionization of Hydrogen Atoms by Positron Impact
Amal Chahboune
2016-03-01
Full Text Available Relativistic triple differential cross-sections (TDCS for ionization of hydrogen atoms by positron impact have been calculated in the symmetric coplanar geometry. We have used Dirac wave functions to describe free electron’s and positron’s sates. The relativistic formalism is examined by taking the non relativistic limit. Present results are compared with those for the corresponding electron-impact case. In the first Born approximation, we found that the TDCS for positron impact ionization exceeds that for electron impact for all energies in accordance with the result obtained by several other theories.
Indirect Relativistic Effect in Electron-Alkali-Atom Collision
LIU Yi-Bao; PANG Wen-Ning; DING Hai-Bing; SHANG Ren-Cheng
2005-01-01
@@ We present detailed studies on the differential cross section (DCS) and total cross section (TCS) in electronalkali-atom collision processes by using two types of distorted wave methods, the ordinary distorted wave method and the indirect-relativistic distorted wave method. We find that the indirect relativistic effect in the target atom can be neglected in the TCS calculation in the processes; however, with an increase of the atomic number, this effect becomes significant in the DCS calculation. Then, based on the density matrix theory, the orientation and alignment parameters of excited caesium P states scattered by electrons at low incident energy are calculated,and comparisons are made for the two series between the two methods. The results show that accordance is reached at scattering angles smaller than 45°, but considerable difference appears at angles larger than 45° due to the relativistic effect.
The relativistic Scott correction for atoms and molecules
Solovej, Jan Philip; Sørensen, Thomas Østergaard; Spitzer, Wolfgang L.
We prove the first correction to the leading Thomas-Fermi energy for the ground state energy of atoms and molecules in a model where the kinetic energy of the electrons is treated relativistically. The leading Thomas-Fermi energy, established in [25], as well as the correction given here are of s......We prove the first correction to the leading Thomas-Fermi energy for the ground state energy of atoms and molecules in a model where the kinetic energy of the electrons is treated relativistically. The leading Thomas-Fermi energy, established in [25], as well as the correction given here...... are of semi-classical nature. Our result on atoms and molecules is proved from a general semi-classical estimate for relativistic operators with potentials with Coulomb-like singularities. This semi-classical estimate is obtained using the coherent state calculus introduced in [36]. The paper contains...
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.
Atomic frequency standard relativistic Doppler shift experiment
Peters, H. E.; Reinhardt, V. S.
1974-01-01
An experiment has been performed to measure possible space anisotropy as it would effect the frequency of a cesium atomic beam standard clock in a laboratory on earth due to motion relative to external coordinate frames. The cesium frequency was measured as a function of orientation with respect to an atomic hydrogen maser standard. Over a period of 34 days 101 measurements were made. The results are consistent with a conclusion that no general orientation dependance attributable to spacial anisotropy was observed. It is shown that both the airplane clock results, and the null results for the atomic beam clock, are consistent with Einstein general or special relativity, or with the Lorentz transformations alone.
Relativistic semi-classical theory of atom ionization in ultra-intense laser
无
2001-01-01
A relativistic semi-classical theory (RSCT) of H-atom ionizationin ultra-intense laser (UIL) is proposed. A relativistic analytical expression for ionization probability of H-atom in its ground state is given. This expression, compared with non-relativistic expression, clearly shows the effects of the magnet vector in the laser, the non-dipole approximation and the relativistic mass-energy relation on the ionization processes. At the same time, we show that under some conditions the relativistic expression reduces to the non-relativistic expression of non-dipole approximation. At last, some possible applications of the relativistic theory are briefly stated.
The Hydrogen Atom in Relativistic Motion
Jarvinen, M
2004-01-01
The Lorentz contraction of bound states in field theory is often appealed to in qualitative descriptions of high energy particle collisions. Surprisingly, the contraction has not been demonstrated explicitly even in simple cases such as the Hydrogen atom. It requires a calculation of wave functions evaluated at equal (ordinary) time for bound states in motion. Such wave functions are not obtained by kinematic boosts from the rest frame. Starting from the exact Bethe-Salpeter equation we derive the equal-time wave function of a fermion-antifermion bound state in QED, i.e., positronium or the Hydrogen atom, in any frame to leading order in alpha. We show explicitly that the bound state energy transforms as the fourth component of a vector and that the wave function of the fermion-antifermion Fock state contracts as expected. Transverse photon exchange contributes at leading order to the binding energy of the bound state in motion. We study the general features of the corresponding fermion-antifermion-photon Foc...
Chaudhuri, Supriya K.; Mukherjee, Prasanta K.; Fricke, Burkhard
2017-03-01
The effect of Debye and quantum plasma environment on the structural properties such as spin orbit splitting, relativistic mass correction and Darwin term for a few iso-electronic members of hydrogen viz. C5 +, O7 +, Ne9 +, Mg11 +, Si13 +, S15 +, Ar17 +, Ca19 + and Ti21 + has been analysed systematically for the first time for a range of coupling strengths of the plasma. The Debye plasma environment has been treated under a standard screened Coulomb potential (SCP) while the quantum plasma has been treated under an exponential cosine screened Coulomb potential (ECSCP). Estimation of the spin orbit splitting under SCP and ECSCP plasma is restricted to the lowest two dipole allowed states while for the other two properties, the ground state as well as the first two excited states have been chosen. Calculations have been extended to nuclear charges for which appreciable relativistic corrections are noted. In all cases calculations have been extended up to such screening parameters for which the respective excitation energies tend towards their stability limit determined by the ionisation potential at that screening parameter. Interesting behavior of the respective properties with respect to the plasma coupling strength has been noted.
Relativistic and QED corrections for the beryllium atom.
Pachucki, Krzysztof; Komasa, Jacek
2004-05-28
Complete relativistic and quantum electrodynamics corrections of order alpha(2) Ry and alpha(3) Ry are calculated for the ground state of the beryllium atom and its positive ion. A basis set of correlated Gaussian functions is used, with exponents optimized against nonrelativistic binding energies. The results for Bethe logarithms ln(k(0)(Be)=5.750 34(3) and ln(k(0)(Be+)=5.751 67(3) demonstrate the availability of high precision theoretical predictions for energy levels of the beryllium atom and light ions. Our recommended value of the ionization potential 75 192.514(80) cm(-1) agrees with equally accurate available experimental values.
Relativistic Corrections to the Zeeman Effect of Helium Atom
关晓旭; 李白文; 王治文
2002-01-01
The high-order relativistic corrections to the Zeeman g-factors of the helium atom are calculated. AII the relativistic correction terms and the term describing the motion of the mass centre are treated as perturbations. Most of our results are in good agreement with those of Yah and Drake [Phys. Rev. A 50 (1994)R1980/, who used the wavefunctions constructed by Hylleraas coordinates. For the correction δg of the g-factor of the 3 3P state in 4He, our result, 2.91415 × 10-7 a.u., should be more reasonable and accurate, although there are no experimental data available in the literature to compare.
Relativistic extended coupled cluster method for magnetic hyperfine structure constant
Sasmal, Sudip; Nayak, Malaya K; Vaval, Nayana; Pal, Sourav
2015-01-01
This article deals with the general implementation of 4-component spinor relativistic extended coupled cluster (ECC) method to calculate first order property of atoms and molecules in their open-shell ground state configuration. The implemented relativistic ECC is employed to calculate hyperfine structure (HFS) constant of alkali metals (Li, Na, K, Rb and Cs), singly charged alkaline earth metal atoms (Be+, Mg+, Ca+ and Sr+) and molecules (BeH, MgF and CaH). We have compared our ECC results with the calculations based on restricted active space configuration interaction (RAS-CI) method. Our results are in better agreement with the available experimental values than those of the RAS-CI values.
Relativistic Corrections to the Bohr Model of the Atom
Kraft, David W.
1974-01-01
Presents a simple means for extending the Bohr model to include relativistic corrections using a derivation similar to that for the non-relativistic case, except that the relativistic expressions for mass and kinetic energy are employed. (Author/GS)
Relativistic heavy-atom effects on heavy-atom nuclear shieldings
Lantto, Perttu; Romero, Rodolfo H.; Gómez, Sergio S.; Aucar, Gustavo A.; Vaara, Juha
2006-11-01
The principal relativistic heavy-atom effects on the nuclear magnetic resonance (NMR) shielding tensor of the heavy atom itself (HAHA effects) are calculated using ab initio methods at the level of the Breit-Pauli Hamiltonian. This is the first systematic study of the main HAHA effects on nuclear shielding and chemical shift by perturbational relativistic approach. The dependence of the HAHA effects on the chemical environment of the heavy atom is investigated for the closed-shell X2+, X4+, XH2, and XH3- (X =Si-Pb) as well as X3+, XH3, and XF3 (X =P-Bi) systems. Fully relativistic Dirac-Hartree-Fock calculations are carried out for comparison. It is necessary in the Breit-Pauli approach to include the second-order magnetic-field-dependent spin-orbit (SO) shielding contribution as it is the larger SO term in XH3-, XH3, and XF3, and is equally large in XH2 as the conventional, third-order field-independent spin-orbit contribution. Considering the chemical shift, the third-order SO mechanism contributes two-thirds of the difference of ˜1500ppm between BiH3 and BiF3. The second-order SO mechanism and the numerically largest relativistic effect, which arises from the cross-term contribution of the Fermi contact hyperfine interaction and the relativistically modified spin-Zeeman interaction (FC/SZ-KE), are isotropic and practically independent of electron correlation effects as well as the chemical environment of the heavy atom. The third-order SO terms depend on these factors and contribute both to heavy-atom shielding anisotropy and NMR chemical shifts. While a qualitative picture of heavy-atom chemical shifts is already obtained at the nonrelativistic level of theory, reliable shifts may be expected after including the third-order SO contributions only, especially when calculations are carried out at correlated level. The FC/SZ-KE contribution to shielding is almost completely produced in the s orbitals of the heavy atom, with values diminishing with the principal
Atomic Reference Data for Electronic Structure Calculations
Kotochigova, S; Shirley, E L
We have generated data for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations. Results are presented here for total energies and orbital energy eigenvalues for all atoms from H to U, at microHartree accuracy in the total energy, as computed in the local-density approximation (LDA) the local-spin-density approximation (LSD); the relativistic local-density approximation (RLDA); and scalar-relativistic local-density approximation (ScRLDA).
XIAO Hai; LI Jun
2008-01-01
Benchmark calculations on the molar atomization enthalpy, geometry, and vibrational frequencies of uranium hexafluoride (UF6) have been performed by using relativistic density functional theory (DFT) with various levels of relativistic effects, different types of basis sets, and exchange-correlation functionals. Scalar relativistic effects are shown to be critical for the structural properties. The spin-orbit coupling effects are important for the calculated energies, but are much less important for other calculated ground-state properties of closed-shell UF6. We conclude through systematic investigations that ZORA- and RECP-based relativistic DFT methods are both appropriate for incorporating relativistic effects. Comparisons of different types of basis sets (Slater, Gaussian, and plane-wave types) and various levels of theoretical approximation of the exchange-correlation functionals were also made.
The internal structure of magnetized relativistic jets
Martí, José M; Gómez, José L
2016-01-01
This work presents the first characterization of the internal structure of overpressured steady superfast magnetosonic relativistic jets in connection with their dominant type of energy. To this aim, relativistic magnetohydrodynamic simulations of different jet models threaded by a helical magnetic field have been analyzed covering a wide region in the magnetosonic Mach number - specific internal energy plane. The merit of this plane is that models dominated by different types of energy (internal energy: hot jets; rest-mass energy: kinetically dominated jets; magnetic energy: Poynting-flux dominated jets) occupy well separated regions. The analyzed models also cover a wide range of magnetizations. Models dominated by the internal energy (i.e., hot models, or Poynting-flux dominated jets with magnetizations larger than but close to 1) have a rich internal structure characterized by a series of recollimation shocks and present the largest variations in the flow Lorentz factor (and internal energy density). Conv...
Bast, Radovan; Thorvaldsen, Andreas J.; Ringholm, Magnus; Ruud, Kenneth
2009-02-01
We present the first analytic calculations of the second hyperpolarizability in a relativistic framework. The calculations are made possible by our recent developments of a response theory built on a quasienergy formalism, in which the basis set may be both time and perturbation dependent. The approach is formulated for an arbitrary self-consistent field state in the atomic orbital basis. The implementation consists of a stand-alone code that only requires the unperturbed density in the atomic orbital basis as input, as well as a linear response solver by which we can determine the perturbed density matrices to different orders, at each new order solving equations that have the same structure as the linear response equation. Using these features of our formalism, we extend in this paper our approach to the relativistic domain, utilizing both two- and four-component relativistic wave functions. We apply the formalism to the calculation of the electronic and pure vibrational contributions to the second hyperpolarizability tensor for the hydrogen halides. Our results demonstrate that relativistic effects can be substantial for frequency-dependent second hyperpolarizabilities. Due to changes in the pole structure when going to the relativistic domain, the relativistic corrections to the hyperpolarizabilities are not transferable between different optical processes, except for very low frequencies.
Bast, Radovan; Thorvaldsen, Andreas J.; Ringholm, Magnus [Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromso, N-9037 Tromso (Norway); Ruud, Kenneth [Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromso, N-9037 Tromso (Norway)], E-mail: kenneth.ruud@chem.uit.no
2009-02-17
We present the first analytic calculations of the second hyperpolarizability in a relativistic framework. The calculations are made possible by our recent developments of a response theory built on a quasienergy formalism, in which the basis set may be both time and perturbation dependent. The approach is formulated for an arbitrary self-consistent field state in the atomic orbital basis. The implementation consists of a stand-alone code that only requires the unperturbed density in the atomic orbital basis as input, as well as a linear response solver by which we can determine the perturbed density matrices to different orders, at each new order solving equations that have the same structure as the linear response equation. Using these features of our formalism, we extend in this paper our approach to the relativistic domain, utilizing both two- and four-component relativistic wave functions. We apply the formalism to the calculation of the electronic and pure vibrational contributions to the second hyperpolarizability tensor for the hydrogen halides. Our results demonstrate that relativistic effects can be substantial for frequency-dependent second hyperpolarizabilities. Due to changes in the pole structure when going to the relativistic domain, the relativistic corrections to the hyperpolarizabilities are not transferable between different optical processes, except for very low frequencies.
A Structurally Relativistic Quantum Theory. Part 1: Foundations
Grgin, Emile
2012-01-01
The apparent impossibility of extending non-relativistic quantum mechanics to a relativistic quantum theory is shown to be due to the insufficient structural richness of the field of complex numbers over which quantum mechanics is built. A new number system with the properties needed to support an inherently relativistic quantum theory is brought to light and investigated to a point sufficient for applications.
Relativistic (SR-ZORA) quantum theory of atoms in molecules properties.
Anderson, James S M; Rodríguez, Juan I; Ayers, Paul W; Götz, Andreas W
2017-01-15
The Quantum Theory of Atoms in Molecules (QTAIM) is used to elucidate the effects of relativity on chemical systems. To do this, molecules are studied using density-functional theory at both the nonrelativistic level and using the scalar relativistic zeroth-order regular approximation. Relativistic effects on the QTAIM properties and topology of the electron density can be significant for chemical systems with heavy atoms. It is important, therefore, to use the appropriate relativistic treatment of QTAIM (Anderson and Ayers, J. Phys. Chem. 2009, 115, 13001) when treating systems with heavy atoms. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.
Relativistic Approach to the Hydrogen Atom in a Minimal Length Scenario
Francisco, Ronald Oliveira; Oakes, Thiago Luiz Antonacci; Fabris, Julio Cesar; Nogueira, Jose Alexandre, E-mail: jose.nogueira@ufes.br [Universidade Federal do Espirito Santo (UFES), Vitoria, ES (Brazil). Departamento de Fisica
2014-07-01
We show that relativistic contributions to the ground-state energy of the hydrogen atom from a minimal length introduced by a Lorentz-covariant algebra are more important than non-relativistic contributions; the nonrelativistic approach is therefore unsuitable. We compare our result with experimental data to estimate an upper bound of the order 10{sup -20}m for the minimal length. (author)
Coupling of (ultra- relativistic atomic nuclei with photons
M. Apostol
2013-11-01
Full Text Available The coupling of photons with (ultra- relativistic atomic nuclei is presented in two particular circumstances: very high electromagnetic fields and very short photon pulses. We consider a typical situation where the (bare nuclei (fully stripped of electrons are accelerated to energies ≃ 1 TeV per nucleon (according to the state of the art at LHC, for instance and photon sources like petawatt lasers ≃ 1 eV-radiation (envisaged by ELI-NP project, for instance, or free-electron laser ≃ 10 keV-radiation, or synchrotron sources, etc. In these circumstances the nuclear scale energy can be attained, with very high field intensities. In particular, we analyze the nuclear transitions induced by the radiation, including both one- and two-photon proceses, as well as the polarization-driven transitions which may lead to giant dipole resonances. The nuclear (electrical polarization concept is introduced. It is shown that the perturbation theory for photo-nuclear reactions is applicable, although the field intensity is high, since the corresponding interaction energy is low and the interaction time (pulse duration is short. It is also shown that the description of the giant nuclear dipole resonance requires the dynamics of the nuclear electrical polarization degrees of freedom.
Coupling of (ultra-)relativistic atomic nuclei with photons
Apostol, M
2013-01-01
The coupling of photons with (ultra-) relativistic atomic nuclei is presented in two particular circumstances: very high electromagnetic fields and very short photon pulses. We consider a typical situation where the (bare) nuclei (fully stripped of electrons) are accelerated to energies ~1TeV per nucleon (according to the state of the art at LHC, for instance) and photon sources like petawatt lasers \\simeq1eV -radiation (envisaged by ELI-NP project, for instance), or free-electron laser ~10keV -radiation, or synchrotron sources, etc. In these circumstances the nuclear scale energy can be attained, with very high field intensities. In particular, we analyse the nuclear transitions induced by the radiation, including both one- and two-photon processes, as well as the polarization-driven transitions which may lead to giant dipole resonances. The nuclear (electrical) polarization concept is introduced. It is shown that the perturbation theory for photo-nuclear reactions is applicable, although the field intensity...
Relativistic calculations of screening parameters and atomic radii of neutral atoms
Guerra, M.; Amaro, P.; Santos, J. P.; Indelicato, P.
2017-09-01
Calculations of the effective nuclear charge for elements with 1 ≤ Z ≤ 118 have been performed in a Dirac-Fock approach including all relativistic effects as well as contributions from quantum electrodynamics. Maximum charge density for every subshell of every element in the periodic table was also computed in the same framework as well as atomic radii based on the total charge density. Results were compared with the extensively cited works of Clementi et al., obtained in the 1960s with Roothan's self-consistent-field method.
Radiationless transitions to atomic M 1,2,3 shells - Results of relativistic theory
Chen, M. H.; Crasemann, B.; Mark, H.
1983-01-01
Radiationless transitions filling vacancies in atomic M1, M2, and M3 subshells have been calculated relativistically with Dirac-Hartree-Slater wave functions for ten elements with atomic numbers 67-95. Results are compared with those of nonrelativistic calculations and experiment. Relativistic effects are found to be significant. Limitations of an independent-particle model for the calculation of Coster-Kronig rates are noted.
Poszwa, A.; Rutkowski, A.
2007-03-01
The binding energies and magnetic susceptibilities for states evolving from 1s1/2 , 2s1/2 , 2p1/2 , 2p3/2 , 3s1/2 , 3d3/2 , and 3d5/2 are calculated using power-series solutions of the Dirac equation for hydrogenic atoms in static and uniform magnetic B . The accuracy of the binding energies for low and medium magnetic fields exceeds that of previous variational calculations. In the low-magnetic-field limit the highly accurate values of energies are used to determine the relativistic Paschen-Back effect and relativistic magnetic susceptibilities by expansion of the fully relativistic energy into power series of the parameter B/Z2 . The linear term of this series is related to the relativistic Paschen-Back effect and the square term is proportional to the relativistic dipole magnetic susceptibility of the atom.
Magnetic Field Structure in Relativistic Jets
Jermak Helen
2013-12-01
Full Text Available Relativistic jets are ubiquitous when considering an accreting black hole. Two of the most extreme examples of these systems are blazars and gamma-ray bursts (GRBs, the jets of which are thought to be threaded with a magnetic field of unknown structure. The systems are made up of a black hole accreting matter and producing, as a result, relativistic jets of plasma from the poles of the black hole. Both systems are viewed as point sources from Earth, making it impossible to spatially resolve the jet. In order to explore the structure of the magnetic field within the jet we take polarisation measurements with the RINGO polarimeters on the world’s largest fully autonomous, robotic optical telescope: The Liverpool Telescope. Using the polarisation degree and angle measured by the RINGO polarimeters it is possible to distinguish between global magnetic fields created in the central engine and random tangled magnetic fields produced locally in shocks. We also monitor blazar sources regularly during quiescence with periods of flaring monitored more intensively. Reported here are the early polarisation results for GRBs 060418 and 090102, along with future prospects for the Liverpool Telescope and the RINGO polarimeters.
Relativistic like structure of classical thermodynamics
Quevedo, Hernando; Sánchez, Alberto; Vázquez, Alejandro
2015-04-01
We analyze in the context of geometrothermodynamics a Legendre invariant metric structure in the equilibrium space of an ideal gas. We introduce the concept of thermodynamic geodesic as a succession of points, each corresponding to a state of equilibrium, so that the resulting curve represents a quasi-static process. A rigorous geometric structure is derived in which the thermodynamic geodesics at a given point split the equilibrium space into two disconnected regions separated by adiabatic geodesics. This resembles the causal structure of special relativity, which we use to introduce the concept of adiabatic cone for thermodynamic systems. This result might be interpreted as an alternative indication of the inter-relationship between relativistic physics and classical thermodynamics.
Analytical model for relativistic corrections to the nuclear magnetic shielding constant in atoms
Romero, Rodolfo H. [Facultad de Ciencias Exactas, Universidad Nacional del Nordeste, Avenida Libertad 5500 (3400), Corrientes (Argentina)]. E-mail: rhromero@exa.unne.edu.ar; Gomez, Sergio S. [Facultad de Ciencias Exactas, Universidad Nacional del Nordeste, Avenida Libertad 5500 (3400), Corrientes (Argentina)
2006-04-24
We present a simple analytical model for calculating and rationalizing the main relativistic corrections to the nuclear magnetic shielding constant in atoms. It provides good estimates for those corrections and their trends, in reasonable agreement with accurate four-component calculations and perturbation methods. The origin of the effects in deep core atomic orbitals is manifestly shown.
Relativistic Dirac-Fock atom properties for Z = 121 to Z = 138
Zhou, Z.; Kas, J. J.; Rehr, J. J.; Ermler, W. C.
2017-03-01
We present relativistic Dirac-Fock calculations of atomic properties for atomic numbers Z = 121- 138, extending a previous tabulation of Desclaux. The calculations assume a single LS ground state configuration and include a correction for finite nuclear size, with an approximation for the mean nuclear mass A(Z) based on the liquid-drop model.
K-Vacancy Production in the Collision of Highly Charged Relativistic Ions With Heavy Atoms
Khabibullaev, P. K.
2000-01-01
A general expression for the cross section of the inelastic collision of relativistic highly charged ion with heavy (relativistic) atoms is obtained using the generalized eikonal approximation. In the ultrarelativistic limit, the obtained formula coincides with a known exact one. As an application of the obtained result, probability and cross section of the K-vacany production in the U92+ - U91+ collision are calculated.
K-Vacancy Production in the Collision of Highly Charged Relativistic Ions With Heavy Atoms
KHABIBULLAEV, P. K.
2000-01-01
A general expression for the cross section of the inelastic collision of relativistic highly charged ion with heavy (relativistic) atoms is obtained using the generalized eikonal approximation. In the ultrarelativistic limit, the obtained formula coincides with a known exact one. As an application of the obtained result, probability and cross section of the K-vacany production in the U92+ - U91+ collision are calculated.
Generalized quantum similarity in atomic systems: A quantifier of relativistic effects
Martín, A. L.; Angulo, J. C.; Antolín, J.; López-Rosa, S.
2017-02-01
Quantum similarity between Hartree-Fock and Dirac-Fock electron densities reveals the depth of relativistic effects on the core and valence regions in atomic systems. The results emphasize the relevance of differences in the outermost subshells, as pointed out in recent studies by means of Shannon-like functionals. In this work, a generalized similarity functional allows us to go far beyond the Shannon-based analyses. The numerical results for systems throughout the Periodic Table show that discrepancies between the relativistic and non-relativistic descriptions are patently governed by shell-filling patterns.
The relativistic inverse stellar structure problem
Lindblom, Lee [Theoretical Astrophysics, California Institute of Technology, Pasadena, CA 91125 (United States)
2014-01-14
The observable macroscopic properties of relativistic stars (whose equations of state are known) can be predicted by solving the stellar structure equations that follow from Einstein’s equation. For neutron stars, however, our knowledge of the equation of state is poor, so the direct stellar structure problem can not be solved without modeling the highest density part of the equation of state in some way. This talk will describe recent work on developing a model independent approach to determining the high-density neutron-star equation of state by solving an inverse stellar structure problem. This method uses the fact that Einstein’s equation provides a deterministic relationship between the equation of state and the macroscopic observables of the stars which are composed of that material. This talk illustrates how this method will be able to determine the high-density part of the neutron-star equation of state with few percent accuracy when high quality measurements of the masses and radii of just two or three neutron stars become available. This talk will also show that this method can be used with measurements of other macroscopic observables, like the masses and tidal deformabilities, which can (in principle) be measured by gravitational wave observations of binary neutron-star mergers.
The Relativistic Inverse Stellar Structure Problem
Lindblom, Lee
2014-01-01
The observable macroscopic properties of relativistic stars (whose equations of state are known) can be predicted by solving the stellar structure equations that follow from Einstein's equation. For neutron stars, however, our knowledge of the equation of state is poor, so the direct stellar structure problem can not be solved without modeling the highest density part of the equation of state in some way. This talk will describe recent work on developing a model independent approach to determining the high-density neutron-star equation of state by solving an inverse stellar structure problem. This method uses the fact that Einstein's equation provides a deterministic relationship between the equation of state and the macroscopic observables of the stars which are composed of that material. This talk illustrates how this method will be able to determine the high-density part of the neutron-star equation of state with few percent accuracy when high quality measurements of the masses and radii of just two or thr...
Advances in Atomic Structure Calculations%原子结构计算的进展
Charlotte Froese Fischer
2007-01-01
Correlation and relativistic effects are both needed for accurate atomic structure calculations of energy levels and their atomic properties. For transition probabilities of radiative transitions between low-lying levels of an atom or ion, accurate wave functions for the outer region of are required. For lighter atoms, relativistic effects can be included through the Breit-Pauli approximation. This paper outlines the advances in the treatment of correlation and describes the current state of Breit-Pauli calculations for complex systems.
Classical Simulation of Relativistic Quantum Mechanics in Periodic Optical Structures
Longhi, Stefano
2011-01-01
Spatial and/or temporal propagation of light waves in periodic optical structures offers a rather unique possibility to realize in a purely classical setting the optical analogues of a wide variety of quantum phenomena rooted in relativistic wave equations. In this work a brief overview of a few optical analogues of relativistic quantum phenomena, based on either spatial light transport in engineered photonic lattices or on temporal pulse propagation in Bragg grating structures, is presented. Examples include spatial and temporal photonic analogues of the Zitterbewegung of a relativistic electron, Klein tunneling, vacuum decay and pair-production, the Dirac oscillator, the relativistic Kronig-Penney model, and optical realizations of non-Hermitian extensions of relativistic wave equations.
Magnetizabilities of relativistic hydrogenlike atoms in some arbitrary discrete energy eigenstates
Stefańska, Patrycja
2016-01-01
We present the results of numerical calculations of magnetizability ($\\chi$) of the relativistic one-electron atoms with a pointlike, spinless and motionless nuclei of charge $Ze$. Exploiting the analytical formula for $\\chi$ recently derived by us [P. Stefa{\\'n}ska, 2015], valid for an arbitrary discrete energy eigenstate, we have found the values of the magnetizability for the ground state and for the first and the second set of excited states (i.e.: $2s_{1/2}$, $2p_{1/2}$, $2p_{3/2}$, $3s_{1/2}$, $3p_{1/2}$, $3p_{3/2}$, $3d_{3/2}$, and $3d_{5/2}$) of the Dirac one-electron atom. The results for ions with the atomic number $1 \\leqslant Z \\leqslant 137$ are given in 14 tables. The comparison of the numerical values of magnetizabilities for the ground state and for each states belonging to the first set of excited states of selected hydrogenlike ions, obtained with the use of two different values of the fine-structure constant, i.e.: $\\alpha^{-1}=137.035 999 139$ (CODATA 2014) and $\\alpha^{-1}=137.035 999 074...
Relativistic electronic dressing in laser-assisted ionization of atomic hydrogen by electron impact
Attaourti, Y
2004-01-01
Within the framework of the coplanar binary geometry where it is justified to use plane wave solutions for the study of the $(e,2e)$ reaction and in the presence of a circularly polarized laser field, we introduce as a first step the DVRPWBA1 (Dirac-Volkov Plane Wave Born Approximation1) where we take into account only the relativistic dressing of the incident and scattered electrons. Then, we introduce the DVRPWBA2 (Dirac-Volkov Plane Wave Born Approximation2) where we take totally into account the relativistic dressing of the incident, scattered and ejected electrons. We then compare the corresponding triple differential cross sections for laser-assisted ionization of atomic hydrogen by electron impact both for the non relativistic and the relativistic regime.
Relativistic calculations of the non-resonant two-photon ionization of neutral atoms
Hofbrucker, Jiri; Fritzsche, Stephan
2016-01-01
The non-resonant two-photon one-electron ionization of neutral atoms is studied theoretically in the framework of relativistic second-order perturbation theory and independent particle approximation. In particular, the importance of relativistic and screening effects in the total two-photon ionization cross section is investigated. Detailed computations have been carried out for the K-shell ionization of neutral Ne, Ge, Xe, and U atoms. The relativistic effects significantly decrease the total cross section, for the case of U, for example, they reduce the total cross section by a factor of two. Moreover, we have found that the account for the screening effects of the remaining electrons leads to occurrence of an unexpected minimum in the total cross section at the total photon energies equal to the ionization threshold, for the case of Ne, for example, the cross section drops there by a factor of three.
Nandy, D K; Sahoo, B K
2014-01-01
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This theoretical development will be very useful to carry out high precision calculations of varieties of atomic properties in many atomic systems. We employ this method to calculate excitation energies of many low-lying states in a few Ne-like highly charged ions, such as Cr XV, Fe XVII, Co XVIII and Ni XIX ions, and compare them against their corresponding experimental values to demonstrate the accomplishment of the EOMCC implementation. The considered ions are apt to substantiate accurate inclusion of the relativistic effects in the evaluation of the atomic properties and are also interesting for the astrophysical studies. Investigation of the temporal variation of the fine structure constant (\\alpha) from the astrophysical observations is one of the modern research problems...
Atomic Structure Theory Lectures on Atomic Physics
Johnson, Walter R
2007-01-01
Atomic Structure Theory is a textbook for students with a background in quantum mechanics. The text is designed to give hands-on experience with atomic structure calculations. Material covered includes angular momentum methods, the central field Schrödinger and Dirac equations, Hartree-Fock and Dirac-Hartree-Fock equations, multiplet structure, hyperfine structure, the isotope shift, dipole and multipole transitions, basic many-body perturbation theory, configuration interaction, and correlation corrections to matrix elements. Numerical methods for solving the Schrödinger and Dirac eigenvalue problems and the (Dirac)-Hartree-Fock equations are given as well. B-spline basis sets are used to carry out sums arising in higher-order many-body calculations. Illustrative problems are provided, together with solutions. FORTRAN programs implementing the numerical methods in the text are included.
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.
Nahar, S N; Chen, G X; Pradhan, A K; Nahar, Sultana N.; Eissner, Werner; Chen, Guo-Xin; Pradhan, Anil K.
2003-01-01
An extensive set of fine structure levels and corresponding transition probabilities for allowed and forbidden transitions in Fe XVII is presented. A total of 490 bound energy levels of Fe XVII of total angular momenta 0 <= J <= 7 of even and odd parities with 2 <= n <= 10, 0 <= l <= 8, 0 <= L <= 8, and singlet and triplet multiplicities, are obtained. They translate to over 2.6 x 10^4 allowed (E1) transitions that are of dipole and intercombination type, and about 3000 forbidden transitions that include electric quadrupole (E2), magnetic dipole (M1), electric octopole (E3), and magnetic quadrupole (M2) type representing the most detailed calculations to date for the ion. Oscillator strengths f, line strengths S, and coefficients A of spontaneous emission for the E1 type transitions are obtained in the relativistic Breit-Pauli R-matrix approximation. A valus for the forbidden transitions are obtained from atomic structure calculations using codes SUPERSTRUCTURE and GRASP. The energy le...
Production of relativistic antihydrogen atoms by pair production with positron capture
Munger, Charles T.; Brodsky, Stanley J.; Schmidt, Ivan
1994-04-01
A beam of relativistic antihydrogen atoms, the bound state (p¯e+), can be created by circulating the beam of an antiproton storage ring through an internal gas target. An antiproton that passes through the Coulomb field of a nucleus of charge Z will create e+e- pairs, and antihydrogen will form when a positron is created in a bound rather than a continuum state about the antiproton. The cross section for this process is calculated to be ~4Z2 pb for antiproton momenta above 6 GeV/c. The gas target of Fermilab Accumulator experiment E760 has already produced ~34 unobserved antihydrogen atoms, and a sample of ~760 is expected in 1995 from the successive experiment E835. No other source of antihydrogen exists. A simple method for detecting relativistic antihydrogen is proposed and a method outlined of measuring the antihydrogen Lamb shift to ~1%.
Angular momentum in non-relativistic QED and photon contribution to spin of hydrogen atom
Chen Panying, E-mail: pychen@umd.ed [Maryland Center for Fundamental Physics, Department of Physics, University of Maryland, College Park, MD 20742 (United States); Ji Xiangdong [Maryland Center for Fundamental Physics, Department of Physics, University of Maryland, College Park, MD 20742 (United States); Institute of Particle Physics and Cosmology, Department of Physics, Shanghai Jiao Tong University, Shanghai, 200240 (China); Center for High-Energy Physics and Institute of Theoretical Physics, Peking University, Beijing, 100080 (China); Xu Yang [Center for High-Energy Physics and Institute of Theoretical Physics, Peking University, Beijing, 100080 (China); Zhang Yue [Maryland Center for Fundamental Physics, Department of Physics, University of Maryland, College Park, MD 20742 (United States); Center for High-Energy Physics and Institute of Theoretical Physics, Peking University, Beijing, 100080 (China)
2010-04-26
We study angular momentum in non-relativistic quantum electrodynamics (NRQED). We construct the effective total angular momentum operator by applying Noether's theorem to the NRQED lagrangian. We calculate the NRQED matching for the individual components of the QED angular momentum up to one loop. We illustrate an application of our results by the first calculation of the angular momentum of the ground state hydrogen atom carried in radiative photons, alpha{sub em}{sup 3}/18pi, which might be measurable in future atomic experiments.
Relativistic calculations of quasi-one-electron atoms and ions using Laguerre and Slater spinors
Jiang, Jun; Cheng, Yongjun; Bromley, Michael W J
2016-01-01
A relativistic description of the structure of heavy alkali atoms and alkali-like ions using S-spinors and L-spinors has been developed. The core wavefunction is defined by a Dirac-Fock calculation using an S-spinors basis. The S-spinor basis is then supplemented by a large set of L-spinors for the calculation of the valence wavefunction in a frozen-core model. The numerical stability of the L-spinor approach is demonstrated by computing the energies and decay rates of several low-lying hydrogen eigenstates, along with the polarizabilities of a $Z=60$ hydrogenic ion. The approach is then applied to calculate the dynamic polarizabilities of the $5s$, $4d$ and $5p$ states of Sr$^+$. The magic wavelengths at which the Stark shifts between different pairs of transitions are zero are computed. Determination of the magic wavelengths for the $5s \\to 4d_{\\frac32}$ and $5s \\to 4d_{\\frac52}$ transitions near $417$~nm (near the wavelength for the $5s \\to 5p_j$ transitions) would allow a determination of the oscillator s...
Three Dimensional Structure of Relativistic Jet Formation
Porth, Oliver
2012-01-01
Using high resolution adaptive mesh refinement simulations in 3D, we investigate the formation of relativistic jets from rotating magnetospheres. Here, we focus on the development of non-axisymmetric modes due to internal and external perturbations to the jet. These originate either from injection of perturbations with the flow or from a clumpy external medium. In the helical field geometry of the accelerating jet, the m=1 to m=5 modes are analyzed and found to saturate at a height of \\sim 20 inner disk radii. We also discuss a means to control artificial amplification of m = 4 noise in the cartesian simulation geometry. Strong perturbations due to an in-homogeneous ambient medium lead to flow configurations with increased magnetic pitch and thus indicate a self-stabilization of the jet formation mechanism.
Effective photon mass and exact translating quantum relativistic structures
Haas, Fernando; Manrique, Marcos Antonio Albarracin
2016-04-01
Using a variation of the celebrated Volkov solution, the Klein-Gordon equation for a charged particle is reduced to a set of ordinary differential equations, exactly solvable in specific cases. The new quantum relativistic structures can reveal a localization in the radial direction perpendicular to the wave packet propagation, thanks to a non-vanishing scalar potential. The external electromagnetic field, the particle current density, and the charge density are determined. The stability analysis of the solutions is performed by means of numerical simulations. The results are useful for the description of a charged quantum test particle in the relativistic regime, provided spin effects are not decisive.
Some Aspects of Nuclear Structure in Relativistic Approach
MAZhong-Yu; RONGJian; CAOLi-Gang; CHENBao-Qiu; LIULing
2004-01-01
The nucleon effective interaction in the nuclear medium is investigated in the framework of the DiracBrueckner-Hartree-Fock (DBHF) approach. A new decomposition of the Dirac structure of nucleon self-energy in the DBHF is adopted for asymmetric nuclear matter. The properties of finite nuclei are investigated with the nucleon effective interaction. The agreement with the experimental data is satisfactory. The relativistic microscopic optical potential in asymmetric nuclear matter is investigated in the DBHF approach. The proton scattering from nuclei is calculated and compared with the experimental data. A proper treatment of the resonant continuum for exotic nuclei is studied. The width effect of the resonant continuum on the pairing correlation is discussed. The quasiparticle relativistic random phase approximation based on the relativistic mean-field ground state in the response function formalism is also addressed.
Relativistic Effects on X-ray Structure Factors
Batke, Kilian
2015-01-01
X-ray structure factors from four-component molecular wave functions have been calculated for the model systems $M$(C$_2$H$_2$) ($M$= Ni, Pd, Pt). Relativistic effects on the structure factors are investigated by the comparison to results obtained from a non-relativistic reference and in order to systematically analyse the effect of different quasi-relativistic approximations, we also included the DKH2 and the ZORA Hamiltonian in our study. We show, that the overall effects of relativity on the structure factors on average amount to 0.47, 0.80 and 1.27% for the three model systems under investigation, but that for individual reflections or reflection series the effects can be orders of magnitude larger. Employing the DKH2 or ZORA Hamiltonian takes these effects into account to a large extend, reducing the according differences by one order of magnitude. In order to determine the experimental significance of the results, the magnitude of the relativistic effects on the structure factors is compared to the acco...
Laser-Assisted Semi Relativistic Excitation of Atomic Hydrogen by Electronic Impact
Taj, S; Idrissi, M El; Oufni, L
2012-01-01
The excitation of H ($1s-2s$) by electron impact in the presence and in the absence of the laser field is studied in the framework of the first Born approximation. The angular variation of the laser-assisted differential cross section (DCS) for atomic hydrogen by electronic impact is presented at various kinetic energies for the incident electron. The use of Darwin wave function as a semirelativistic state to represent the atomic hydrogen gives interesting results when the condition $z/c\\ll1$ is fulfilled. A comparison with the non relativistic theory and experimental data gives good agreement. It was observed that beyond (2700 $eV$) which represents the limit between the two approaches, the non relativistic theory does not yield close agreement with our theory and that, over certain ranges of energy, it can be in error by several orders of magnitude. The sum rule given by Bunkin and Fedorov and by Kroll and Watson \\cite{22} has been verified in both nonrelativistic and relativistic regimes.
Matveev, Alexei V; Rösch, Notker
2008-06-28
We suggest an approximate relativistic model for economical all-electron calculations on molecular systems that exploits an atomic ansatz for the relativistic projection transformation. With such a choice, the projection transformation matrix is by definition both transferable and independent of the geometry. The formulation is flexible with regard to the level at which the projection transformation is approximated; we employ the free-particle Foldy-Wouthuysen and the second-order Douglas-Kroll-Hess variants. The (atomic) infinite-order decoupling scheme shows little effect on structural parameters in scalar-relativistic calculations; also, the use of a screened nuclear potential in the definition of the projection transformation shows hardly any effect in the context of the present work. Applications to structural and energetic parameters of various systems (diatomics AuH, AuCl, and Au(2), two structural isomers of Ir(4), and uranyl dication UO(2) (2+) solvated by 3-6 water ligands) show that the atomic approximation to the conventional second-order Douglas-Kroll-Hess projection (ADKH) transformation yields highly accurate results at substantial computational savings, in particular, when calculating energy derivatives of larger systems. The size-dependence of the intrinsic error of the ADKH method in extended systems of heavy elements is analyzed for the atomization energies of Pd(n) clusters (n
Algebraic structure and Poisson integrals of a rotational relativistic Birkhoff system
罗绍凯; 陈向炜; 郭永新
2002-01-01
We have studied the algebraic structure of the dynamical equations of a rotational relativistic Birkhoff system. It is proven that autonomous and semi-autonomous rotational relativistic Birkhoff equations possess consistent algebraic structure and Lie algebraic structure. In general, non-autonomous rotational relativistic Birkhoff equations possess no algebraic structure, but a type of special non-autonomous rotational relativistic Birkhoff equation possesses consistent algebraic structure and consistent Lie algebraic structure. Then, we obtain the Poisson integrals of the dynamical equations of the rotational relativistic Birkhoff system. Finally, we give an example to illustrate the application of the results.
Spectral line shifts of alkali atoms in liquid helium: a relativistic density functional approach
Anton, J [Universitaet Kassel, Institut fuer Physik, 34109 Kassel (Germany); Mukherjee, P K [Indian Association for the Cultivation of Science, Jadavpur, Kolkata-700 032 (India); Fricke, B [Universitaet Kassel, Institut fuer Physik, 34109 Kassel (Germany); Fritzsche, S [Universitaet Kassel, Institut fuer Physik, 34109 Kassel (Germany)
2007-06-28
Excitation line shifts of the principal resonance transitions in alkali atoms sodium and cesium embedded inside the liquid helium environment have been calculated using four-component relativistic density functional theory. The effect of the liquid helium environment is assumed to be represented by a cluster of 14 atoms surrounding the central alkali atom. The estimated blue shift of the principal resonance line {sup 2}S {yields}{sup 2}P is 22.8 nm for Na and 16.7 nm for Cs. The result for Cs is in good agreement with the experimental shift of 18.2 nm. In the absence of the experimental data for Na, our result is compared with those of other theoretical estimates.
Chattopadhyay, S; Angom, D
2014-01-01
The perturbed relativistic coupled-cluster (PRCC) theory is applied to calculate the electric dipole polarizabilities of alkaline Earth metal atoms. The Dirac-Coulomb-Breit atomic Hamiltonian is used and we include the triple excitations in the relativistic coupled-cluster (RCC) theory. The theoretical issues related to the triple excitation cluster operators are described in detail and we also provide details on the computational implementation. The PRCC theory results are in good agreement with the experimental and previous theoretical results. We, then, highlight the importance of considering the Breit interaction for alkaline Earth metal atoms.
Radiation of relativistic electrons in a periodic wire structure
Soboleva, V.V., E-mail: sobolevaveronica@mail.ru; Naumenko, G.A.; Bleko, V.V.
2015-07-15
We present in this work the experimental investigation of the interaction of relativistic electron field with periodic wire structures. We used two types of the targets in experiments: flat wire target and sandwich wire target that represent the right triangular prism. The measurements were done in millimeter wavelength region (10–40 mm) on the relativistic electron beam with energy of 6.2 MeV in far-field zone. We showed that bunched electron beam passing near wire metamaterial prism generates coherent Cherenkov radiation. The experiments with flat wire target were carried out in two geometries. In the first geometry the electron beam passed close to the flat wire target surface. In the second case the electron beam passed through the flat wire structure with generation of a coherent backward transition radiation (CBTR). The comparison of the Cherenkov radiation intensity and BTR intensity from the flat wire target and from the flat conductive target (conventional BTR) was made.
Analytic solution of a relativistic two-dimensional hydrogen-like atom in a constant magnetic field
Villalba, V.M. [Instituto Venezolano de Investigaciones Cientificas, Caracas (Venezuela). Centro de Fisica; Pino, R. [Instituto Venezolano de Investigaciones Cientificas, Caracas (Venezuela). Centro de Fisica]|[Centro de Quimica, Instituto Venezolano de Investigaciones Cientificas, IVIC, Apdo 21827, Caracas 1020-A (Venezuela)
1998-01-26
We obtain exact solutions of the Klein-Gordon and Pauli-Schroedinger equations for a two-dimensional hydrogen-like atom in the presence of a constant magnetic field. Analytic solutions for the energy spectrum are obtained for particular values of the magnetic field strength. The results are compared to those obtained in the non-relativistic and spinless case. We obtain that the relativistic spectrum does not present s states. (orig.). 7 refs.
Model operator approach to the Lamb shift calculations in relativistic many-electron atoms
Shabaev, V M; Yerokhin, V A
2013-01-01
A model operator approach to calculations of the QED corrections to energy levels in relativistic many-electron atomic systems is developed. The model Lamb shift operator is represented by a sum of local and nonlocal potentials which are defined using the results of ab initio calculations of the diagonal and nondiagonal matrix elements of the one-loop QED operator with H-like wave functions. The model operator can be easily included in any calculations based on the Dirac-Coulomb-Breit Hamiltonian. Efficiency of the method is demonstrated by comparison of the model QED operator results for the Lamb shifts in many-electron atoms and ions with exact QED calculations.
QED shift calculations in relativistic many-electron atoms and ions
Tupitsyn, I I; Safronova, M S; Shabaev, V M; Dzuba, V A
2016-01-01
We incorporated quantum electrodynamics (QED) corrections into the broadly-applicable high-precision relativistic method that combines configuration interaction (CI) and linearized coupled-cluster approaches. With the addition of the QED, this CI+all-order method allows one to accurately predict properties of heavy ions of particular interest to the design of precision atomic clocks and tests of fundamental physics. To evaluate the accuracy of the QED contributions and test various QED models, we incorporated four different one-electron QED potentials. We demonstrated that all of them give consistent and reliable results. For the strongly bound electrons (i.e. inner electrons of heavy atoms, or valence electrons in highly-charged ions), the nonlocal potentials are more accurate, than the local one. Results are presented for cases of particular experimental interest.
LETTER TO THE EDITOR: Recurrence relations for relativistic atomic matrix elements
Martínez-y-Romero, R. P.; Núñez-Yépez, H. N.; Salas-Brito, A. L.
2000-05-01
Recurrence formulae for arbitrary hydrogenic radial matrix elements are obtained in the Dirac form of relativistic quantum mechanics. Our approach is inspired by the relativistic extension of the second hypervirial method that has been succesfully employed to deduce an analogous relationship in non-relativistic quantum mechanics. We first obtain the relativistic extension of the second hypervirial and then the relativistic recurrence relation. Furthermore, we use this relation to deduce relativistic versions of the Pasternack-Sternheimer rule and of the virial theorem.
Universal bosonic tetramers of dimer-atom-atom structure
Deltuva, A.
2012-01-01
Unstable four-boson states having an approximate dimer-atom-atom structure are studied using momentum-space integral equations for the four-particle transition operators. For a given Efimov trimer the universal properties of the lowest associated tetramer are determined. The impact of this tetramer on the atom-trimer and dimer-dimer collisions is analyzed. The reliability of the three-body dimer-atom-atom model is studied.
Relativistic Mean Field Study on Halo Structures of Mirror Nuclei
LIANG Yu-Jie; LI Yan-Song; LIU Zu-Hua; ZHOU Hong-Yu
2009-01-01
Halo structures of some light mirror nuclei are investigated with the relativistic mean field (RMF) theory.The calculations show that the dispersion of the valence proton is larger than that of the valence neutron in its mirror nucleus,the difference between the root-mean-square (rms) radius of the valence nucleon in each pair of mirror nuclei becomes smailer with the increase of the mass number A,and all the ratios of the rms radius of the valence nucleon to that of the matter in each pair o~ mirror nuclei decrease almost linearly with the increase of the mass number A.
Meson Structure in a Relativistic Many-Body Approach
Llanes-Estrada, F J; Llanes-Estrada, Felipe J.; Cotanch, Stephen R.
2000-01-01
Results from an extensive relativistic many-body analysis utilizing a realistic effective QCD Hamiltonian are presented for the meson spectrum. A comparative numerical study of the BCS, TDA and RPA treatments provides new, significant insight into the condensate structure of the vacuum, the chiral symmetry governance of the pion and the meson spin, orbital and flavor mass splitting contributions. In contrast to a previous glueball application, substantial quantitative differences are computed between TDA and RPA for the light quark sector with the pion emerging as a Goldstone boson only in the RPA.
A fully relativistic approach for calculating atomic data for highly charged ions
Sampson, Douglas H. [Department of Astronomy and Astrophysics, Pennsylvania State University, University Park, PA 16802 (United States); Zhang Honglin [Applied Physics Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)], E-mail: zhang@lanl.gov; Fontes, Christopher J. [Applied Physics Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)], E-mail: cjf@lanl.gov
2009-07-15
We present a review of our fully relativistic approach to calculating atomic data for highly charged ions, highlighting a research effort that spans twenty years. Detailed discussions of both theoretical and numerical techniques are provided. Our basic approach is expected to provide accurate results for ions that range from approximately half ionized to fully stripped. Options for improving the accuracy and range of validity of this approach are also discussed. In developing numerical methods for calculating data within this framework, considerable emphasis is placed on techniques that are robust and efficient. A variety of fundamental processes are considered including: photoexcitation, electron-impact excitation, electron-impact ionization, autoionization, electron capture, photoionization and photorecombination. Resonance contributions to a variety of these processes are also considered, including discussions of autoionization, electron capture and dielectronic recombination. Ample numerical examples are provided in order to illustrate the approach and to demonstrate its usefulness in providing data for large-scale plasma modeling.
Relativistic Spectrum of Hydrogen Atom in Space-Time Non-Commutativity
Moumni, Mustafa; Zaim, Slimane; 10.1063/1.4715429
2012-01-01
We study space-time non-commutativity applied to the hydrogen atom via the Seiberg-Witten map and its phenomenological effects. We find that it modifies the Coulomb potential in the Hamiltonian and add an r-3 part. By calculating the energies from Dirac equation using perturbation theory, we study the modifications to the hydrogen spectrum. We find that it removes the degeneracy with respect to the total angular momentum quantum number and acts like a Lamb shift. Comparing the results with experimental values from spectroscopy, we get a new bound for the space-time non-commutative parameter. N.B: In precedent works (arXiv:0907.1904, arXiv:1003.5732 and arXiv:1006.4590), we have used the Bopp Shift formulation of non-commutativity but here use it \\`a la Seiberg-Witten in the Relativistic case.
A fully relativistic approach for calculating atomic data for highly charged ions
Zhang, Hong Lin [Los Alamos National Laboratory; Fontes, Christopher J [Los Alamos National Laboratory; Sampson, Douglas H [PENNSYLVANIA STATE UNIV
2009-01-01
We present a review of our fully relativistic approach to calculating atomic data for highly charged ions, highlighting a research effort that spans twenty years. Detailed discussions of both theoretical and numerical techniques are provided. Our basic approach is expected to provide accurate results for ions that range from approximately half ionized to fully stripped. Options for improving the accuracy and range of validity of this approach are also discussed. In developing numerical methods for calculating data within this framework, considerable emphasis is placed on techniques that are robust and efficient. A variety of fundamental processes are considered including: photoexcitation, electron-impact excitation, electron-impact ionization, autoionization, electron capture, photoionization and photorecombination. Resonance contributions to a variety of these processes are also considered, including discussions of autoionization, electron capture and dielectronic recombination. Ample numerical examples are provided in order to illustrate the approach and to demonstrate its usefulness in providing data for large-scale plasma modeling.
K--nucleus relativistic mean field potentials consistent with kaonic atoms
Friedman, E.; Gal, A.; Mareš, J.; Cieplý, A.
1999-08-01
K- atomic data are used to test several models of the K- nucleus interaction. The t(ρ)ρ optical potential, due to coupled channel models incorporating the Λ(1405) dynamics, fails to reproduce these data. A standard relativistic mean field (RMF) potential, disregarding the Λ(1405) dynamics at low densities, also fails. The only successful model is a hybrid of a theoretically motivated RMF approach in the nuclear interior and a completely phenomenological density dependent potential, which respects the low density theorem in the nuclear surface region. This best-fit K- optical potential is found to be strongly attractive, with a depth of 180+/-20 MeV at the nuclear interior, in agreement with previous phenomenological analyses.
Cheng, Lan; Xiao, Yunlong; Liu, Wenjian
2009-12-28
It is recognized only recently that the incorporation of the magnetic balance condition is absolutely essential for four-component relativistic theories of magnetic properties. Another important issue to be handled is the so-called gauge problem in calculations of, e.g., molecular magnetic shielding tensors with finite bases. It is shown here that the magnetic balance can be adapted to distributed gauge origins, leading to, e.g., magnetically balanced gauge-including atomic orbitals (MB-GIAOs) in which each magnetically balanced atomic orbital has its own local gauge origin placed on its center. Such a MB-GIAO scheme can be combined with any level of theory for electron correlation. The first implementation is done here at the coupled-perturbed Dirac-Kohn-Sham level. The calculated molecular magnetic shielding tensors are not only independent of the choice of gauge origin but also converge rapidly to the basis set limit. Close inspections reveal that (zeroth order) negative energy states are only important for the expansion of first order electronic core orbitals. Their contributions to the paramagnetism are therefore transferable from atoms to molecule and are essentially canceled out for chemical shifts. This allows for simplifications of the coupled-perturbed equations.
Helmich-Paris, Benjamin; Repisky, Michal; Visscher, Lucas
2016-07-07
We present a formulation of Laplace-transformed atomic orbital-based second-order Møller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can be used to enable correlated relativistic calculations for large molecular systems. We show that the working equations to compute the relativistic MP2 energy differ by merely a change of algebra (quaternion instead of real) from their non-relativistic counterparts. With a proof-of-principle implementation we study the effect of the nuclear charge on the magnitude of half-transformed integrals and show that for light elements spin-free and spin-orbit MP2 energies are almost identical. Furthermore, we investigate the effect of separation of charge distributions on the Coulomb and exchange energy contributions, which show the same long-range decay with the inter-electronic/atomic distance as for non-relativistic MP2. A linearly scaling implementation is possible if the proper distance behavior is introduced to the quaternion Schwarz-type estimates as for non-relativistic MP2.
Zhu, Shi-Liang; Zhang, Dan-Wei; Wang, Z D
2009-05-29
We study theoretically the localization of relativistic particles in disordered one-dimensional chains. It is found that the relativistic particles tend to delocalization in comparison with the nonrelativistic particles with the same disorder strength. More intriguingly, we reveal that the massless Dirac particles are entirely delocalized for any energy due to the inherent chiral symmetry, leading to a well-known result that particles are always localized in one-dimensional systems for arbitrary weak disorders to break down. Furthermore, we propose a feasible scheme to detect the delocalization feature of the Dirac particles with cold atoms in a light-induced gauge field.
A "Boosted Fireball" Model for Structured Relativistic Jets
Duffell, Paul C
2013-01-01
We present a model for relativistic jets which generates a particular angular distribution of Lorentz factor and energy per solid angle. We consider a fireball with specific internal energy E/M launched with bulk Lorentz factor \\gamma_B. This "boosted fireball" model is motivated by the phenomenology of collapsar jets, but is applicable to a wide variety of relativistic flows. In its center-of-momentum frame the fireball expands isotropically, converting its internal energy into radially expanding flow with asymptotic Lorentz factor \\eta_0 \\sim E/M. In the lab frame the flow is beamed, expanding with Lorentz factor \\Gamma = 2 \\eta_0 \\gamma_B in the direction of its initial bulk motion and with characteristic opening angle \\theta_0 \\sim 1/\\gamma_B. The flow is jet-like with \\Gamma \\theta_0 \\sim 2 \\eta_0 such that jets with \\Gamma > 1/\\theta_0 are naturally produced. The choice \\eta_0 \\sim \\gamma_B \\sim 10 yields a jet with \\Gamma \\sim 200 on-axis and angular structure characterized by opening angle \\theta_0 \\s...
Toyota, Koudai; Son, Sang-Kil; Santra, Robin
2017-04-01
In this paper, we theoretically study x-ray multiphoton ionization dynamics of heavy atoms taking into account relativistic and resonance effects. When an atom is exposed to an intense x-ray pulse generated by an x-ray free-electron laser (XFEL), it is ionized to a highly charged ion via a sequence of single-photon ionization and accompanying relaxation processes, and its final charge state is limited by the last ionic state that can be ionized by a single-photon ionization. If x-ray multiphoton ionization involves deep inner-shell electrons in heavy atoms, energy shifts by relativistic effects play an important role in ionization dynamics, as pointed out in Phys. Rev. Lett. 110, 173005 (2013), 10.1103/PhysRevLett.110.173005. On the other hand, if the x-ray beam has a broad energy bandwidth, the high-intensity x-ray pulse can drive resonant photoexcitations for a broad range of ionic states and ionize even beyond the direct one-photon ionization limit, as first proposed in Nat. Photon. 6, 858 (2012), 10.1038/nphoton.2012.261. To investigate both relativistic and resonance effects, we extend the xatom toolkit to incorporate relativistic energy corrections and resonant excitations in x-ray multiphoton ionization dynamics calculations. Charge-state distributions are calculated for Xe atoms interacting with intense XFEL pulses at a photon energy of 1.5 keV and 5.5 keV, respectively. For both photon energies, we demonstrate that the role of resonant excitations in ionization dynamics is altered due to significant shifts of orbital energy levels by relativistic effects. Therefore, it is necessary to take into account both effects to accurately simulate multiphoton multiple ionization dynamics at high x-ray intensity.
Lectures on ion-atom collisions from nonrelativistic to relativistic velocities
Eichler, Jörg
2005-01-01
Atomic collisions offer some unique opportunities to study atomic structure and reaction mechanisms in experiment and theory, especially for projectiles of high atomic number provided by modern accelerators. The book is meant as an introduction into the field and provides some basic theoretical understanding of the atomic processes occurring when a projectile hits another atom. It also furnishes the tools for a mathematical description, however, without going deeper into the technical details, which can be found in the literature given. With this aim, the focus is on reactions, in which only a single active electron participates. Collisional excitation, ionization and charge transfer are discussed for collision velocities ranging from slow to comparable to thespeed of light. For the highest projectile velocities, energy can be converted into mass, so that electron-positron pairs are created. In addition to the systematic treatment, a theoretical section specializes on electron-electroncorrelations and three...
Exploring novel structures for manipulating relativistic laser-plasma interaction
Ji, Liangliang
2016-10-01
The prospect of realizing compact particle accelerators and x-ray sources based on high power lasers has gained numerous attention. Utilization of all the proposed schemes in the field requires the laser-matter-interaction process to be repeatable or moreover, controllable. This has been very challenging at ultra-high light intensities due to the pre-pulse issue and the limitation on target manufacturing. With recent development on pulse cleaning technique, such as XPW and the use of plasma mirror, we now propose a novel approach that leverages recent advancements in 3D nano-printing of materials and high contrast lasers to manipulate the laser-matter interactions on the micro-scales. The current 3D direct laser-writing (DLW) technique can produce repeatable structures with at a resolution as high as 100 nm. Based on 3D PIC simulations, we explored two typical structures, the micro-cylinder and micro-tube targets. The former serves to enhance and control laser-electron acceleration and the latter is dedicated to manipulate relativistic light intensity. First principle-of-proof experiments were carried out in the SCARLET laser facility and confirmed some of our predictions on enhancing direct laser acceleration of electrons and ion acceleration. We believe that the use of the micro-structured elements provides another degree of freedom in LPI and these new results will open new paths towards micro-engineering interaction process that will benefit high field science, laser-based proton therapy, near-QED physics, and relativistic nonlinear optics. This work is supported by the AFOSR Basic Research Initiative (FA9550-14-1-0085).
Do Newtonian large-scale structure simulations fail to include relativistic effects?
Faraoni, Valerio; Prain, Angus
2015-01-01
The Newtonian simulations describing the formation of large-scale structures do not include relativistic effects. A new approach to this problem is proposed, which consists of splitting the Hawking-Hayward quasi-local energy of a closed spacelike 2-surface into a "Newtonian" part due to local perturbations and a "relativistic" part due to the cosmology. It is found that the Newtonian part dominates over the relativistic one as time evolves, lending support to the validity of Newtonian simulations.
Vacuum-Structure and a Relativistic Pilot Wave
Salehi, H; Golshani, M; Salehi, Hadi; Motavali, Hossein; Golshani, Mehdi
2000-01-01
We study a model for analyzing the effect of a principal violation of the Lorentz-invariance on the structure of vacuum. The model is based on the divergence theory developed by Salehi (1997). It is shown that the divergence theory can be used to model an ensemble of particles. The ensemble is characterized by the condition that its members are basically at rest in the rest frame of a preferred inertial observer in vacuum. In this way we find a direct dynamical interplay between a particle and its associated ensemble. We show that this effect can be understood in terms of the interaction of a particle with a relativistic pilot wave through an associated quantum potential.
Liu, Xiaobin; Shi, Yinglong; Xing, Yongzhong; Lu, Feiping; Chen, Zhanbin
2017-02-01
We investigate the 2p photoelectron spectra of sodium atoms with the initial state 2{p}63p at a photon energy of 54 eV. The analysis is performed based on the multi-configuration Dirac–Fock method. Special attention is given to the influences of correlation and relativistic effects on the spectra structures. To explore the nature and importance of such influences, calculations were performed based on detailed analyses of the thresholds, relative intensities and corresponding data calculated in the nonrelativistic limit.
Helmich-Paris, Benjamin; Visscher, Lucas
2016-01-01
We present a formulation of Laplace-transformed atomic orbital-based second-order M{\\o}ller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can be used to enable correlated relativistic calculations for large molecular systems. We show that the working equations to compute the relativistic MP2 energy differ by merely a change of algebra (quaternion instead of real) from their non-relativistic counterparts. With a proof-of-principle implementation we study the effect of the nuclear charge on the magnitude of half-transformed integrals and show that for light elements spin-free and spin-orbit MP2 energies are almost identical. Furthermore, we investigate the effect of separation of charge distributions on the Coulomb and exchange energy con- tributions, which show the same long-range decay with the inter-electronic / atomic distance as for non-relativistic MP2. A linearly scaling implementation is possible if the pro...
"Tomography" of the cluster structure of light nuclei via relativistic dissociation
Zarubin, P I
2013-01-01
These lecture notes present the capabilities of relativistic nuclear physics for the development of the physics of nuclear clusters. Nuclear track emulsion continues to be an effective technique for pilot studies that allows one, in particular, to study the cluster dissociation of a wide variety of light relativistic nuclei within a common approach. Despite the fact that the capabilities of the relativistic fragmentation for the study of nuclear clustering were recognized quite a long time ago, electronic experiments have not been able to come closer to an integrated analysis of ensembles of relativistic fragments. The continued pause in the investigation of the "fine" structure of relativistic fragmentation has led to resumption of regular exposures of nuclear emulsions in beams of light nuclei produced for the first time at the Nuclotron of the Joint Institute for Nuclear Research (JINR, Dubna). To date, an analysis of the peripheral interactions of relativistic isotopes of beryllium, boron, carbon and nitr...
Simulations of Relativistic Collisionless Shocks: Shock Structure and Particle Acceleration
Spitkovsky, Anatoly; /KIPAC, Menlo Park
2006-04-10
We discuss 3D simulations of relativistic collisionless shocks in electron-positron pair plasmas using the particle-in-cell (PIC) method. The shock structure is mainly controlled by the shock's magnetization (''sigma'' parameter). We demonstrate how the structure of the shock varies as a function of sigma for perpendicular shocks. At low magnetizations the shock is mediated mainly by the Weibel instability which generates transient magnetic fields that can exceed the initial field. At larger magnetizations the shock is dominated by magnetic reflections. We demonstrate where the transition occurs and argue that it is impossible to have very low magnetization collisionless shocks in nature (in more than one spatial dimension). We further discuss the acceleration properties of these shocks, and show that higher magnetization perpendicular shocks do not efficiently accelerate nonthermal particles in 3D. Among other astrophysical applications, this may pose a restriction on the structure and composition of gamma-ray bursts and pulsar wind outflows.
Can atom-surface potential measurements test atomic structure models?
Lonij, Vincent P A; Klauss, Catherine E; Holmgren, William F; Cronin, Alexander D
2011-06-30
van der Waals (vdW) atom-surface potentials can be excellent benchmarks for atomic structure calculations. This is especially true if measurements are made with two different types of atoms interacting with the same surface sample. Here we show theoretically how ratios of vdW potential strengths (e.g., C₃(K)/C₃(Na)) depend sensitively on the properties of each atom, yet these ratios are relatively insensitive to properties of the surface. We discuss how C₃ ratios depend on atomic core electrons by using a two-oscillator model to represent the contribution from atomic valence electrons and core electrons separately. We explain why certain pairs of atoms are preferable to study for future experimental tests of atomic structure calculations. A well chosen pair of atoms (e.g., K and Na) will have a C₃ ratio that is insensitive to the permittivity of the surface, whereas a poorly chosen pair (e.g., K and He) will have a ratio of C₃ values that depends more strongly on the permittivity of the surface.
Atomic Clocks and Variations of the FIne Structure Constant
Prestage, John D.; Tjoelker, Robert L.; Maleki, Lute
1995-01-01
We describe a new test for possible variations of the fine structure constant alpha by comparisons of rates between clocks based on hyperfine transitions in alkali atoms with different atomic number Z. H-maser, Cs, and Hg(+) clocks have a different dependence on alpha via relativistic contributions of order (Z-alpha)(sup 2). Recent H-maser vs Hg(+) clock comparison data improve laboratory limits on a time variation by 100-fold to give dot-alpha less than or equal to 3.7 x 10(exp -14)/yr. Future laser cooled clocks (Be(+), Rb, Cs, Hg(+), etc.), when compared, will yield the most sensitive of all tests for dot-alpha/alpha.
Isolating relativistic effects in large-scale structure
Bonvin, Camille
2014-01-01
We present a fully relativistic calculation of the observed galaxy number counts in the linear regime. We show that besides the density fluctuations and redshift-space distortions, various relativistic effects contribute to observations at large scales. These effects all have the same physical origin: they result from the fact that our coordinate system, namely the galaxy redshift and the incoming photons' direction, is distorted by inhomogeneities in our universe. We then discuss the impact of the relativistic effects on the angular power spectrum and on the two-point correlation function in configuration space. We show that the latter is very well adapted to isolate the relativistic effects since it naturally makes use of the symmetries of the different contributions. In particular, we discuss how the Doppler effect and the gravitational redshift distortions can be isolated by looking for a dipole in the cross-correlation function between a bright and a faint population of galaxies.
Mani, B. K.; Chattopadhyay, S.; Angom, D.
2017-04-01
We report the development of a parallel FORTRAN code, RCCPAC, to solve the relativistic coupled-cluster equations for closed-shell and one-valence atoms and ions. The parallelization is implemented through the use of message passing interface, which is suitable for distributed memory computers. The coupled-cluster equations are defined in terms of the reduced matrix elements, and solved iteratively using Jacobi method. The ground and excited states of coupled-cluster wave functions obtained from the code could be used to compute different properties of closed-shell and one-valence atom or ion. As an example we compute the ground state correlation energy, attachment energies, E1 reduced matrix elements and hyperfine structure constants.
Scalar Relativistic Study of the Structure of Rhodium Acetate
Emily E. Edwards
2004-01-01
Full Text Available Abstract: Rhodium acetate, related rhodium carboxylates, and rhodium amide complexes are powerful catalysts for carbene chemistry. They readily promote the decomposition of diazo compounds and transfer the resulting carbene to a variety of substrates. There have been several quantum chemistry studies of these compounds, particularly of the acetate. These have all used non-relativistic methods, and all have shown optimized Rh-Rh bond lengths significantly longer than the experimental value. In this study we have surveyed several scalar relativistic DFT methods using Gaussian, Slater, and numerical basis functions (in DGAUSS, ADF, and DMOL3. Several combinations of exchange-correlation functionals with relativistic and non-relativistic effective core potentials (ECP were investigated, as were non-relativistic and all electron scalar relativistic methods. The combination of the PW91 exchange and PW91 correlation functional with the Christiansen-Ermler ECP gave the best results: 2.3918 ÃƒÂ… compared to the experimental value of 2.3855Ã‚Â±0.0005 ÃƒÂ….
Stellar structure and compact objects before 1940: Towards relativistic astrophysics
Bonolis, Luisa
2017-06-01
Since the mid-1920s, different strands of research used stars as "physics laboratories" for investigating the nature of matter under extreme densities and pressures, impossible to realize on Earth. To trace this process this paper is following the evolution of the concept of a dense core in stars, which was important both for an understanding of stellar evolution and as a testing ground for the fast-evolving field of nuclear physics. In spite of the divide between physicists and astrophysicists, some key actors working in the cross-fertilized soil of overlapping but different scientific cultures formulated models and tentative theories that gradually evolved into more realistic and structured astrophysical objects. These investigations culminated in the first contact with general relativity in 1939, when J. Robert Oppenheimer and his students George Volkoff and Hartland Snyder systematically applied the theory to the dense core of a collapsing neutron star. This pioneering application of Einstein's theory to an astrophysical compact object can be regarded as a milestone in the path eventually leading to the emergence of relativistic astrophysics in the early 1960s.
Relativistic Hamiltonians and short-range structure of nuclei
Forest, Jun Lu
1998-12-01
This work is divided into two parts. In the first part, short-range structure of deuteron is studied using a nonrelativistic Hamiltonian. The equidensity surfaces for spin projection Ms = 0 distributions are found to be toroidal in shape, while those of Ms = ±1 have dumbbell shapes at large density. The toroidal shapes indicate that the tensor correlations have near maximal strength at the interparticle distance r OPEP) and the second is from boost interaction. The OPEP contribution is reduced by ~15% by the relativistic nonlocality, which may also have significant effects on pion exchange currents. However, almost all of this reduction is canceled by changes in the kinetic energy and other interaction terms, and the total effect of the nonlocalities on the binding energy is very small. The boost interactions, on the other hand, give repulsive contributions of ~0.4 (1.9) MeV in 3H (4He) and account for ~1/3 of the phenomenological part of the three-nucleon interaction needed in the nonrelativistic Hamiltonians.
Keith, Todd A; Frisch, Michael J
2011-11-17
Scalar-relativistic, all-electron density functional theory (DFT) calculations were done for free, neutral atoms of all elements of the periodic table using the universal Gaussian basis set. Each core, closed-subshell contribution to a total atomic electron density distribution was separately fitted to a spherical electron density function: a linear combination of s-type Gaussian functions. The resulting core subshell electron densities are useful for systematically and compactly approximating total core electron densities of atoms in molecules, for any atomic core defined in terms of closed subshells. When used to augment the electron density from a wave function based on a calculation using effective core potentials (ECPs) in the Hamiltonian, the atomic core electron densities are sufficient to restore the otherwise-absent electron density maxima at the nuclear positions and eliminate spurious critical points in the neighborhood of the atom, thus enabling quantum theory of atoms in molecules (QTAIM) analyses to be done in the neighborhoods of atoms for which ECPs were used. Comparison of results from QTAIM analyses with all-electron, relativistic and nonrelativistic molecular wave functions validates the use of the atomic core electron densities for augmenting electron densities from ECP-based wave functions. For an atom in a molecule for which a small-core or medium-core ECPs is used, simply representing the core using a simplistic, tightly localized electron density function is actually sufficient to obtain a correct electron density topology and perform QTAIM analyses to obtain at least semiquantitatively meaningful results, but this is often not true when a large-core ECP is used. Comparison of QTAIM results from augmenting ECP-based molecular wave functions with the realistic atomic core electron densities presented here versus augmenting with the limiting case of tight core densities may be useful for diagnosing the reliability of large-core ECP models in
Electronic structure interpolation via atomic orbitals.
Chen, Mohan; Guo, G-C; He, Lixin
2011-08-17
We present an efficient scheme for accurate electronic structure interpolation based on systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis calculations and the converged plane wave basis calculations on some coarse k-point grid. They are then used to calculate the band structure of the full Brillouin zone using the linear combination of atomic orbitals algorithms. We find that usually 16-25 orbitals per atom can give an accuracy of about 10 meV compared to the full ab initio calculations, and the accuracy can be systematically improved by using more atomic orbitals. The scheme is easy to implement and robust, and works equally well for metallic systems and systems with complicated band structures. Furthermore, the atomic orbitals have much better transferability than Shirley's basis and Wannier functions, which is very useful for perturbation calculations.
Islam, M. Fhokrul; Bohr, Henrik; Malik, F. B.
2008-01-01
Beyond the second row of elements in the Mendeleev periodic table, the consideration of the relativistic effect is important in determining proper configurations of atoms and ions, in many cases. Many important quantities of interest in determining physical and chemical properties of matter...
Munger, C. T.; Brodsky, S. J.; Schmidt, I.
1992-09-01
A beam of relativistic antihydrogen atoms - the bound state (bar-p)e(+) - can be created by circulating the beam of an antiproton storage ring through an internal gas target. An antiproton which passes through the Coulomb field of a nucleus will create e(+)e(-) pairs, and antihydrogen will form when a positron is created in a bound instead of continuum state about the antiproton. The cross section for this process is roughly 1 Z(exp 2) pb for antiproton momenta above 6 GeV/c. A sample of 200 antihydrogen atoms in a low-emittance, neutral beam will be made in 1994 as an accidental byproduct of Fermilab experiment E760. We describe a simple experiment, Fermilab Proposal P862, which can detect this beam, and outline how a sample of a few 10(exp 4) atoms can be used to measure the antihydrogen Lamb shift to 1 percent.
Munger, Charles T.; Brodsky, Stanley J.; Schmidt, Ivan
1993-12-01
A beam of relativistic antihydrogen atoms — the bound state (bar pe+) — can be created by circulating the beam of an antiproton storage ring through an internal gas target. An antiproton which passes through the Coulomb field of a nucleus will create e+e- pairs, and antihydrogen will form when a positron is created in a bound instead of continuum state about the antiproton. The cross section for this process is roughly 3 Z 2 pb for antiproton momenta about 6 GeV/ c. A sample of 600 antihydrogen atoms in a low-emittance, neutral beam will be made in 1995 as an accidental byproduct of Fermilab experiment E760. We describe a simple experiment, Fermilab Proposal P862, which can detect this beam, and outline how a sample of a few-104 atoms can be used to measure the antihydrogen Lamb shift to 1 %.
Projectile X-ray emission in relativistic ion-atom collisions
Salem, Shadi Mohammad Ibrahim
2010-03-16
This work reports on the study of the projectile X-ray emission in relativistic ion-atom collisions. Excitation of K-shell in He-like uranium ions, electron capture into H-like uranium ions and Simultaneous ionization and excitation of initially He-like uranium ions have been studied using the experimental storage ring at GSI. For the K{sub {alpha}}{sub 1} and K{sub {alpha}}{sub 2} transitions originating from the excitation of the He-like uranium ions, no alignment was observed. In contrast, the Ly{sub {alpha}}{sub 1} radiation from the simultaneous ionization-excitation process of the He-like uranium ions shows a clear alignment. The experimental value leads to the inclusion of a magnetic term in the interaction potential. The capture process of target electrons into the highly-charged heavy ions was studied using H-like uranium ions at an incident energy of 220 MeV/u, impinging on N{sub 2} gas-target. It was shown that, the strongly aligned electrons captured in 2p{sub 3/2} level couple with the available 1s{sub 1/2} electron which shows no initial directional preference. The magnetic sub-state population of the 2p{sub 3/2} electron is redistributed according to the coupling rules to the magnetic sub-states of the relevant two-electron states. This leads to the large anisotropy in the corresponding individual ground state transitions contributing to the K{sub {alpha}}{sub 1} emission. From the K{sub {alpha}}{sub 1}/K{sub {alpha}}{sub 2} ratio, the current results show that the incoherent addition of the E1 and M2 transition components yield to an almost isotropic emission of the total K{sub {alpha}}{sub 1}. In contrast to the radiative electron capture, the experimental results for the K-shell single excitation of He-like uranium ions indicate that only the {sup 1}P{sub 1} level contributes to the K{sub {alpha}}{sub 1} transition. For this case, the anisotropy parameter {beta}{sub 20} was found to be -0.20{+-}0.03. This work also reports on the study of a two
Electronic structure of atoms: atomic spectroscopy information system
Kazakov, V. V.; Kazakov, V. G.; Kovalev, V. S.; Meshkov, O. I.; Yatsenko, A. S.
2017-10-01
The article presents a Russian atomic spectroscopy, information system electronic structure of atoms (IS ESA) (http://grotrian.nsu.ru), and describes its main features and options to support research and training. The database contains over 234 000 records, great attention paid to experimental data and uniform filling of the database for all atomic numbers Z, including classified levels and transitions of rare earth and transuranic elements and their ions. Original means of visualization of scientific data in the form of spectrograms and Grotrian diagrams have been proposed. Presentation of spectral data in the form of interactive color charts facilitates understanding and analysis of properties of atomic systems. The use of the spectral data of the IS ESA together with its functionality is effective for solving various scientific problems and training of specialists.
Constraints on proton structure from precision atomic physics measurements
Brodsky, S J; Hiller, J R; Hwang, D S
2004-01-01
The ground-state hyperfine splittings in hydrogen and muonium are extremely well measured. The difference between them, after correcting for the different magnetic moments of the muon and proton and for reduced mass effects, is due solely to the structure of the proton - the large QED contributions for a pointlike nucleus essentially cancel. A major contribution to the rescaled hyperfine difference is proportional to the Zemach radius, a fundamental measure of the proton which can be computed as an integral over the product of the elastic electric and magnetic form factors of the proton. The remaining proton structure corrections, the polarization contribution from inelastic states in the spin-dependent virtual Compton amplitude and the proton size dependence of the relativistic recoil corrections, have small uncertainties. The resulting high precision determination of the Zemach radius (1.013 +/- 0.016) fm from atomic physics provides an important constraint on fits to accelerator measurements of the proton ...
Formation of dynamical structures in relativistic jets: the FRI case
Rossi, P; Bodo, G; Massaglia, S; Ferrari, A
2008-01-01
Strong observational evidence indicates that all extragalactic jets associated with AGNs move at relativistic speed up to 100 pc - 1 kpc scales from the nucleus. At larger distances, reflecting the Fanaroff-Riley radio source classification, we observe an abrupt deceleration in FR-I jets while relativistic motions persist up to Mpc scale in FR-II. Moreover, VLBI observations of some object like B2 1144+35, Mrk501 and M87 show limb brightening of the jet radio emission at the parsec scale. This effect is interpreted kinematically as due to the presence of a deboosted central spine at high Lorentz factor and of a weakly relativistic external layer. In this paper we investigate whether these effects can be interpreted by a breaking of the collimated flow by external medium entrainment favored by shear instabilities, namely Kelvin-Helmholtz instabilities. We examine in details the physical conditions under which significant deceleration of a relativistic flow is produced. We investigate the phenomenon by means of...
Relativistic Processes and the Internal Structure of Neutron Stars
Alvarez-Castillo, D E
2011-01-01
Models for the internal composition of Dense Compact Stars are reviewed as well as macroscopic properties derived by observations of relativistic processes. Modeling of pure neutron matter Neutron Stars is presented and crust properties are studied by means of a two fluid model.
Relativistic Pseudospin Symmetry and the Structure of Nuclear States
Leviatan, A
2001-01-01
We show that a natural explanation for characteristic features (angular momentum and radial quantum numbers) of pseudospin doublets and intruder levels in nuclei can be obtained by combining the relativistic attributes of pseudospin symmetry with known properties of Dirac bound states.
Atomic Structure Calculations for Neutral Oxygen
Norah Alonizan; Rabia Qindeel; Nabil Ben Nessib
2016-01-01
Energy levels and oscillator strengths for neutral oxygen have been calculated using the Cowan (CW), SUPERSTRUCTURE (SS), and AUTOSTRUCTURE (AS) atomic structure codes. The results obtained with these atomic codes have been compared with MCHF calculations and experimental values from the National Institute of Standards and Technology (NIST) database.
A relativistic signature in large-scale structure
Bartolo, Nicola; Bertacca, Daniele; Bruni, Marco; Koyama, Kazuya; Maartens, Roy; Matarrese, Sabino; Sasaki, Misao; Verde, Licia; Wands, David
2016-09-01
In General Relativity, the constraint equation relating metric and density perturbations is inherently nonlinear, leading to an effective non-Gaussianity in the dark matter density field on large scales-even if the primordial metric perturbation is Gaussian. Intrinsic non-Gaussianity in the large-scale dark matter overdensity in GR is real and physical. However, the variance smoothed on a local physical scale is not correlated with the large-scale curvature perturbation, so that there is no relativistic signature in the galaxy bias when using the simplest model of bias. It is an open question whether the observable mass proxies such as luminosity or weak lensing correspond directly to the physical mass in the simple halo bias model. If not, there may be observables that encode this relativistic signature.
Relativistic Interpretation of Newtonian Simulations for Cosmic Structure Formation
Fidler, Christian; Rampf, Cornelius; Crittenden, Robert; Koyama, Kazuya; Wands, David
2016-01-01
The standard numerical tools for studying non-linear collapse of matter are Newtonian $N$-body simulations. Previous work has shown that these simulations are in accordance with General Relativity (GR) up to first order in perturbation theory, provided that the effects from radiation can be neglected. In this paper we show that the present day matter density receives more than 1% corrections from radiation on large scales if Newtonian simulations are initialised before $z=50$. We provide a relativistic framework in which unmodified Newtonian simulations are compatible with linear GR even in the presence of radiation. Our idea is to use GR perturbation theory to keep track of the evolution of relativistic species and the relativistic spacetime consistent with the Newtonian trajectories computed in $N$-body simulations. If metric potentials are sufficiently small, they can be computed using a first-order Einstein-Boltzmann code such as CLASS. We make this idea rigorous by defining a class of GR gauges, the Newt...
Priti; Dipti; Gangwar, R. K.; Srivastava, R.
2017-01-01
Electron impact excitation cross-sections and rate coefficients have been calculated using fully relativistic distorted wave theory for several fine-structure transitions from the ground as well as excited states of cesium atom in the wide range of incident electron energy. These processes play dominant role in low pressure hydrogen-cesium plasma, which is relevant to the negative ion based neutral beam injectors for the ITER project. As an application, the calculated detailed cross-sections are used to construct a reliable collisional radiative (CR) model to characterize the hydrogen-cesium plasma. Other processes such as radiative population transfer, electron impact ionization and mutual neutralization of Cs+ ion with negative hydrogen ion along with their reverse processes are also taken into account. The calculated cross-sections and the extracted plasma parameters from the present model are compared with the available experimental and theoretical results.
Introduction to Atomic Structure: Demonstrations and Labs.
Ciparick, Joseph D.
1988-01-01
Demonstrates a variety of electrical phenomena to help explain atomic structure. Topics include: establishing electrical properties, electrochemistry, and electrostatic charges. Recommends demonstration equipment needed and an explanation of each. (MVL)
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.
Theoretical Study of Relativistic Retardation Effects: the Abnormal Fine Structure of O Ⅱ
CHEN Shao-Hao; HAN Xiao-Ying; WANG Xiao-Lu; LI Ji
2007-01-01
Using multi-configuration Dirac-Fock and relativistic configuration interaction methods with high-order corrections, we report our precise calculation results of the fine-structure energy levels of the ground-state configuration of OⅡ(1s22s22p3). Our calculated fine-structure splittings of 2D3/2,5/2 and 2P1/2,3/2 are abnormal. We elucidate that the transverse (Breit) interaction, i.e. relativistic retardation effect, plays an important role for the abnormal fine-structure splittings. Our calculation results are in good agreement with experimental measurements.
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.
Atomic and Electronic Structures of Zr Atomic Chains
林益寿; 李爱玉; 朱梓忠
2004-01-01
The atomic, binding and electronic structures of very thin Zr chains are studied by the first-principles densityfunctional method. The present calculations reveal that zirconium can form planar chains in zigzag, dimer and ladder structures. The zigzag geometry has two minima. The most stable geometry is the zigzag one with a unit cell rather close to equilateral triangles with four nearest neighbours. The other stable zigzag structure has a wide bond angle and allows for two nearest neighbours. An intermediary structure has the ladder geometry and is formed by two strands. The dimer structure is also found to be more stable than the truly linear chain. All these planar geometries are more favourable energetically than the linear chain. We also show that by going from Zr bulk to a Zr chain, the characters of bonding do not change significantly.
Stefańska, Patrycja
2016-01-01
In this paper we present tabulated data for magnetic-dipole-to-electric-quadrupole cross-susceptibilities ($\\chi_{\\textrm{M}1 \\to \\textrm{E}2}$) for Dirac one-electron atoms with a pointlike, spinless and motionless nucleus of charge $Ze$. Numerical values of this susceptibility for the hydrogen atom ($Z=1$) and for hydrogenic ions with $2 \\leqslant Z \\leqslant 137$ are computed from the general analytical formula, recently derived by us [P. Stefa{\\'n}ska, Phys. Rev. A 93 (2016) 022504], valid for an arbitrary discrete energy eigenstate. In this work we provide 30 tables with the values of $\\chi_{\\textrm{M}1 \\to \\textrm{E}2}$ for the ground state, and also for the first, the second and the third set of excited states (i.e.: 2s$_{1/2}$, 2p$_{1/2}$, 2p$_{3/2}$, 3s$_{1/2}$, 3p$_{1/2}$, 3p$_{3/2}$, 3d$_{3/2}$, 3d$_{5/2}$, 4s$_{1/2}$, 4p$_{1/2}$, 4p$_{3/2}$, 4d$_{3/2}$, 4d$_{5/2}$, 4f$_{5/2}$ and 4f$_{7/2}$) of the relativistic hydrogenlike atoms. The value of the inverse of the fine-structure constant used in the...
New hexagonal structure for silicon atoms
Naji, S.; Belhaj, A.; Labrim, H.; Benyoussef, A.; El Kenz, A.
2012-11-01
Motivated by recent experimental and theoretical works on silicene and its derived materials and based on the exceptional Lie algebra G2 we propose a new hexagonal symmetry producing the (√3 × √3)R30° superstructure for silicon atoms. The principal hexagonal unit cell contains twelve atoms instead of the usual structure involving only six ones and it is associated with the G2 root system. In this silicon atom configuration appears two hexagons of unequal side length at angle 30°. This atomic structure can be tessellated to exhibit two superstructures (1 × 1) and (√3 × √3)R30° on the same atomic sheet. To test this double hexagonal structure, we perform a numerical study using Ab-initio calculations based on FPLO9.00-34 code. We observe that the usual silicon electronic properties and the lattice parameters of planar geometry are modified. In particular, the corresponding material becomes a conductor rather than zero gaped semi-conductor arising in single hexagonal structure. Although the calculation is done for silicon atoms, we expect that this structure could be adapted to all two dimensional materials having a single hexagonal flat geometry.
Three dimensional filamentary structures of a relativistic electron beam in Fast Ignition plasmas
Karmakar, Anupam; Pukhov, Alexander
2008-01-01
The filamentary structures and associated electromagnetic fields of a relativistic electron beam have been studied by three dimensional particle-in-cell (PIC) simulations in the context of Fast Ignition fusion. The simulations explicitly include collisions in return plasma current and distinctly examine the effects of beam temperature and collisions on the growth of filamentary structures generated.
Direct atomic structure determination by the inspection of structural phase.
Nakashima, Philip N H; Moodie, Alexander F; Etheridge, Joanne
2013-08-27
A century has passed since Bragg solved the first atomic structure using diffraction. As with this first structure, all atomic structures to date have been deduced from the measurement of many diffracted intensities using iterative and statistical methods. We show that centrosymmetric atomic structures can be determined without the need to measure or even record a diffracted intensity. Instead, atomic structures can be determined directly and quickly from the observation of crystallographic phases in electron diffraction patterns. Furthermore, only a few phases are required to achieve high resolution. This represents a paradigm shift in structure determination methods, which we demonstrate with the moderately complex α-Al2O3. We show that the observation of just nine phases enables the location of all atoms with a resolution of better than 0.1 Å. This level of certainty previously required the measurement of thousands of diffracted intensities.
Quantum Structures of the Hydrogen Atom
Jeknic-Dugic, J; Francom, A; Arsenijevic, M
2012-01-01
Modern quantum theory introduces quantum structures (decompositions into subsystems) as a new discourse that is not fully comparable with the classical-physics counterpart. To this end, so-called Entanglement Relativity appears as a corollary of the universally valid quantum mechanics that can provide for a deeper and more elaborate description of the composite quantum systems. In this paper we employ this new concept to describe the hydrogen atom. We offer a consistent picture of the hydrogen atom as an open quantum system that naturally answers the following important questions: (a) how do the so called "quantum jumps" in atomic excitation and de-excitation occur? and (b) why does the classically and seemingly artificial "center-of-mass + relative degrees of freedom" structure appear as the primarily operable form in most of the experimental reality of atoms?
Constraints on proton structure from precision atomic physics measurements
Brodsky, S
2004-08-10
The ground-state hyperfine splittings in hydrogen and muonium are extremely well measured. The difference between them, after correcting for the different magnetic moments of the muon and proton and for reduced mass effects, is due solely to the structure of the proton - the large QED contributions for a pointlike nucleus essentially cancel. A major contribution to the rescaled hyperfine difference is proportional to the Zemach radius, a fundamental measure of the proton which can be computed as an integral over the product of the elastic electric and magnetic form factors of the proton. The remaining proton structure corrections, the polarization contribution from inelastic states in the spin-dependent virtual Compton amplitude and the proton size dependence of the relativistic recoil corrections, have small uncertainties. The resulting high precision determination of the Zemach radius (1.013 {+-} 0.016) fm from atomic physics provides an important constraint on fits to accelerator measurements of the proton electric and magnetic form factors. Conversely, the authors use the muonium data to extract an 'experimental' value for the QED corrections to the hyperfine splitting of hydrogenic atoms. There is a significant discrepancy between measurement and theory which is in the same direction as a corresponding discrepancy in positronium.
The atomic structure and the properties of Ununbium (z=112) and Mercury (Z=80)
LI; JiGuang
2007-01-01
A super heavy element Uub (Z = 112) has been studied theoretically in conjunction with rela-tivistic effects and the effects of electron correlations. The atomic structure and the oscillator strengths of low-lying levels have been calculated, and the ground states have also been determined for the singly and doubly charged ions. The influence of relativity and correlation effects to the atomic properties of such a super heavy element has been investigated in detail. The results have been compared with the properties of an element Hg. Two energy levels at wave numbers 64470 and 94392 are suggested to be of good candidates for experimental observations.……
Atomic vapor spectroscopy in integrated photonic structures
Ritter, Ralf; Pernice, Wolfram; Kübler, Harald; Pfau, Tilman; Löw, Robert
2015-01-01
We investigate an integrated optical chip immersed in atomic vapor providing several waveguide geometries for spectroscopy applications. The narrow-band transmission through a silicon nitride waveguide and interferometer is altered when the guided light is coupled to a vapor of rubidium atoms via the evanescent tail of the waveguide mode. We use grating couplers to couple between the waveguide mode and the radiating wave, which allow for addressing arbitrary coupling positions on the chip surface. The evanescent atom-light interaction can be numerically simulated and shows excellent agreement with our experimental data. This work demonstrates a next step towards miniaturization and integration of alkali atom spectroscopy and provides a platform for further fundamental studies of complex waveguide structures.
Semiempirical studies of atomic structure
Curtis, L.J.
1992-01-01
The energy level structure, transition probabilities, and general spectroscopic properties of highly-ionized many-electron systems are studied through the combined use of sensitive semiempirical data systematizations, selected precision experimental measurements, and specialized theoretical computations. Measurements are made primarily through the use of fast ion beam excitation methods, which are combined with available data from laser- and tokamak-produced plasmas, astrophysical sources, and conventional light sources. The experimental studies are strengthened through large scale ab initio calculations. Large blocks of data are predictively systematized and parameterized along isoelectric, homologous, isoionic, Rydberg, and yrast series, to provide a comprehensive and reliable data base.
Relativistic all-order calculations of Th, Th$^{+}$ and Th$^{2+}$ atomic properties
Safronova, M S; Clark, Charles W
2014-01-01
Excitation energies, term designations, and $g$-factors of Th, Th$^{+}$ and Th$^{2+}$ are determined using a relativistic hybrid configuration interaction (CI) + all-order approach that combines configuration interaction and linearized coupled-cluster methods. The results are compared with other theory and experiment where available. We find some "vanishing" $g$-factors, similar to those known in lanthanide spectra. Reduced matrix elements, oscillator strengths, transition rates, and lifetimes are determined for Th$^{2+}$. To estimate the uncertainties of our results, we compared our values with the available experimental lifetimes for higher $5f7p\\ ^3G_{4}$, $7s7p\\ ^3P_{0}$, $7s7p\\ ^3P_{1}$, and $6d7p\\ ^3F_{4}$ levels of Th$^{2+}$. These calculations provide a benchmark test of the CI+all-order method for heavy systems with several valence electrons and yield recommended values for transition rates and lifetimes of Th$^{2+}$.
Atomic Structure of Graphene Subnanometer Pores.
Robertson, Alex W; Lee, Gun-Do; He, Kuang; Gong, Chuncheng; Chen, Qu; Yoon, Euijoon; Kirkland, Angus I; Warner, Jamie H
2015-12-22
The atomic structure of subnanometer pores in graphene, of interest due to graphene's potential as a desalination and gas filtration membrane, is demonstrated by atomic resolution aberration corrected transmission electron microscopy. High temperatures of 500 °C and over are used to prevent self-healing of the pores, permitting the successful imaging of open pore geometries consisting of between -4 to -13 atoms, all exhibiting subnanometer diameters. Picometer resolution bond length measurements are used to confirm reconstruction of five-membered ring projections that often decorate the pore perimeter, knowledge which is used to explore the viability of completely self-passivated subnanometer pore structures; bonding configurations where the pore would not require external passivation by, for example, hydrogen to be chemically inert.
Probing the Internal Structure of Magnetized, Relativistic Jets with Numerical Simulations
José-María Martí
2016-10-01
Full Text Available From an observational point of view, unveiling the physical processes behind the nature of the jets emanating from radio-loud AGN demands the resolution of the structure across the jet with the highest angular resolutions. Relying on a magneto-fluid dynamical description, numerical simulations can help to characterize the internal structure of jets (transversal structure, magnetic field structure, internal shocks, etc.. In the first part of the paper, we shall discuss equilibrium models of magnetized, relativistic, infinite, axisymmetric jets with rotation propagating through a homogeneous, static, unmagnetized ambient medium. Then, these transversal equilibrium profiles will be used to build steady models of overpressured, superfast-magnetosonic, relativistic jets, with the aim of characterizing their internal structure in connection with their dominant type of energy (internal energy: hot jets; rest-mass energy: kinetically-dominated jets; magnetic energy: Poynting-flux-dominated jets.
Abdelmadjid Maireche
2016-11-01
Full Text Available In this paper, we present a novel theoretical analytical perform further investigation for the exact solvability of relativistic quantum spectrum systems for modified Mie-type potential (m.m.t. potential is discussed for spin-1/2 particles by means Boopp’s shift method instead to solving deformed Dirac equation with star product, in the framework of noncommutativity three dimensional real space (NC: 3D-RS. The exact corrections for excited states are found straightforwardly for interactions in one-electron atoms by means of the standard perturbation theory. Furthermore, the obtained corrections of energies are depended on four infinitesimal parameter ,which induced by position-position noncommutativity, in addition to the discreet atomic quantum numbers: and (the angular momentum quantum number and we have also shown that, the usual states in ordinary two and three dimensional spaces are canceled and has been replaced by new degenerated sub-states in the new quantum symmetries of (NC: 3D-RS and we have also applied our obtained results to the case of modified Krazer-Futes potential.
Existence of a ground state for the confined hydrogen atom in non-relativistic QED
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...
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...
Structure and properties of atomic nanoclusters
Alonso, Julio A
2005-01-01
Atomic clusters are the bridge between molecules and the bulk matter. Following two key experiments - the observation of electronic shells in metallic clusters and the discovery of the C60 fullerence - the field of atomic clusters has experienced a rapid growth, and is now considered a mature field. The electrons of the cluster are confined to a small volume, hence, quantum effects are manifested on many properties of the clusters. Another interesting feature is that the properties often change in a non-smooth way as the number of atoms in the cluster increases. This book provides an updated overview of the field, and presents a detailed description of the structure and electronic properties of different types of clusters: Van der Waals clusters, metallic clusters, clusters of ionic materials and network clusters. The assembling of clusters is also considered, since specially stable clusters are expected to play a role in the future design and synthesis of new materials.
Relativistic spectrum of hydrogen atom in the space-time non-commutativity
Moumni, Mustafa; BenSlama, Achour; Zaim, Slimane [Matter Sciences Department, Faculty of SE and SNV, University of Biskra (Algeria); Laboratoire de Physique Mathematique et Subatomique, Mentouri University, Constantine (Algeria); Matter Sciences Department, Faculty of Sciences, University of Batna (Algeria)
2012-06-27
We study space-time non-commutativity applied to the hydrogen atom and its phenomenological effects. We find that it modifies the Coulomb potential in the Hamiltonian and add an r{sup -3} part. By calculating the energies from Dirac equation using perturbation theory, we study the modifications to the hydrogen spectrum. We find that it removes the degeneracy with respect to the total angular momentum quantum number and acts like a Lamb shift. Comparing the results with experimental values from spectroscopy, we get a new bound for the space-time non-commutative parameter.
Imaging DNA Structure by Atomic Force Microscopy.
Pyne, Alice L B; Hoogenboom, Bart W
2016-01-01
Atomic force microscopy (AFM) is a microscopy technique that uses a sharp probe to trace a sample surface at nanometre resolution. For biological applications, one of its key advantages is its ability to visualize substructure of single molecules and molecular complexes in an aqueous environment. Here, we describe the application of AFM to determine superstructure and secondary structure of surface-bound DNA. The method is also readily applicable to probe DNA-DNA interactions and DNA-protein complexes.
Atomic Structure of Ultrathin Gold Nanowires.
Yu, Yi; Cui, Fan; Sun, Jianwei; Yang, Peidong
2016-05-11
Understanding of the atomic structure and stability of nanowires (NWs) is critical for their applications in nanotechnology, especially when the diameter of NWs reduces to ultrathin scale (1-2 nm). Here, using aberration-corrected high-resolution transmission electron microscopy (AC-HRTEM), we report a detailed atomic structure study of the ultrathin Au NWs, which are synthesized using a silane-mediated approach. The NWs contain large amounts of generalized stacking fault defects. These defects evolve upon sustained electron exposure, and simultaneously the NWs undergo necking and breaking. Quantitative strain analysis reveals the key role of strain in the breakdown process. Besides, ligand-like morphology is observed at the surface of the NWs, indicating the possibility of using AC-HRTEM for surface ligand imaging. Moreover, the coalescence dynamic of ultrathin Au NWs is demonstrated by in situ observations. This work provides a comprehensive understanding of the structure of ultrathin metal NWs at atomic-scale and could have important implications for their applications.
Chaudhuri, Rajat K; Chattopadhyay, Sudip; Mahapatra, Uttam Sinha
2013-11-27
The coupled cluster based linear response theory (CCLRT) with four-component relativistic spinors is employed to compute the electric field gradients (EFG) of (35)Cl, (79)Br, and (127)I nuclei. The EFGs resulting from these calculations are combined with experimental nuclear quadrupole coupling constants (NQCC) to determine the nuclear quadrupole moments (NQM), Q of the halide nuclei. Our estimated NQMs [(35)Cl = -81.12 mb, (79)Br = 307.98 mb, and (127)I = -688.22 mb] agree well with the new atomic values [(35)Cl = -81.1(1.2), (79)Br = 302(5), and (127)I = -680(10) mb] obtained via Fock space multireference coupled cluster method with the Dirac-Coulomb-Breit Hamiltonian. Although our estimated Q((79)Br) value deviates from the accepted reference value of 313(3) mb, it agrees well with the recently recommended value, Q((79)Br) = 308.7(20) mb. Good agreement with current reference data indicates the accuracy of the proposed value for these halogen nuclei and lends credence to the results obtained via CCLRT approach. The electron affinities yielded by this method with no extra cost are also in good agreement with experimental values, which bolster our belief that the NQMs values for halogen nuclei derived here are reliable.
Potylitsyn, Alexander; Karataev, Pavel
2012-05-01
This volume contains papers presented at the IX International Symposium on Radiation from Relativistic Electrons in Periodic Structures (RREPS'11) which was held at Royal Holloway, University of London on September 12-16, Egham, United Kingdom. The symposium was organized jointly by Royal Holloway, University of London and Tomsk Polytechnic University, Tomsk, Russia. RREPS is a biennial series of symposia founded in September 1993 as an initiative of the Nuclear Physics Institute at Tomsk Polytechnic University. The intention was to strengthen the basic and applied research focused on radiation from relativistic electrons in condensed media, particularly from natural and artificial periodic structures, and to review the research activity in this area. Since then, the symposium has developed into a forum attracting young scientists from different areas of research and from many countries. Previous successful symposia were held at Tomsk, Russia (1993, 1995, 1997, 2003), Lake Baikal, Russia (1999), Lake Aiya, Altai, Russia (2001), Czech Technical University in Prague, Czech Republic (2007) and Zvenigorod, Moscow region, Russia (2009). As an outcome of the symposia the conference proceedings have been published in Nuclear Instruments and Methods in Physics Research, Section B (Vol. 145 No 1-2, October 1998; Vol. 173 No 1-2, January 2001; Vol. 201 No 1 January 2003; Vol. 227 No 1-2, January 2005; Vol. 266 No 17, September 2008) and Journal of Physics: Conference Series (Vol. 236, June 2010). The purpose of the present RREPS'11 symposium was to review the up-to-date situation in the area of electromagnetic radiation generated by relativistic charged particles in condensed media, and to discuss the research strategy for the near future. Nowadays, electromagnetic radiation studies cover electron energies from a few MeV up to hundreds of GeV in many laboratories throughout the world. The goal is to study the physics of the generation of various kinds of radiation and their
Electron loss to continuum in near-relativistic ion-atom collisions
Hagmann, Siegbert [GSI, Darmstadt (Germany)]|[Inst. f. Kernphysik, Univ. Frankfurt (Germany); Nofal, Muaffaq [Max Planck Inst. f. Kernphysik, Heidelberg (Germany)]|[GSI, Darmstadt (Germany)]|[Inst. f. Kernphysik, Univ. Frankfurt (Germany); Stoehlker, Thomas; Fritzsche, Stefan [GSI, Darmstadt (Germany)]|[Physikal. Institut, Univ. Heidelberg (Germany); Surzhykov, Andrey; Moshammer, Robert; Ullrich, Joachim [Max Planck Inst. f. Kernphysik, Heidelberg (Germany); Kozhuharov, Christophor; Gumberidze, Alexander; Spillmann, Uwe; Reuschl, Regina; Hess, Sebastian; Trotsenko, Sergej; Bosch, Fritz; Liesen, Dieter [GSI, Darmstadt (Germany); Doerner, Reinhard [Inst. f. Kernphysik, Univ. Frankfurt (Germany); Rothard, Hermann [CIRIL, GANIL, Caen (France)
2008-07-01
In fast ion-atom collisions the projectile electron loss to continuum (ELC) permits to study the dynamics of ionization very close to threshold; it is a test of unparalleled sensitivity for first order theories. We have studied forward electron emission in two collision systems of different projectile Compton profile, U88+ +N2 and Sn47+ +N2 using the forward electron spectrometer at the supersonic jet-target of the ESR storage ring. We report first results for 90 AMeV U88+ and 300 AMeV Sn47+ measuring coincidences between electrons around ve=vProj and charge-exchanged projectiles having lost one electron; results are compared with theory.
Hilbert manifold structure for asymptotically hyperbolic relativistic initial data
Fougeirol, Jérémie
2016-01-01
We provide a Hilbert manifold structure {\\`a} la Bartnik for the space of asymptotically hyperbolic initial data for the vacuum constraint equations. The adaptation led us to prove new weighted Poincar{\\'e} and Korn type inequalities for AH manifolds with inner boundary and weakly regular metric.
Relativistic Flows Using Spatial and Temporal Adaptive Structured Mesh Refinement. I. Hydrodynamics
Wang, Peng; Zhang, Weiqun
2007-01-01
Astrophysical relativistic flow problems require high resolution three-dimensional numerical simulations. In this paper, we describe a new parallel three-dimensional code for simulations of special relativistic hydrodynamics (SRHD) using both spatially and temporally structured adaptive mesh refinement (AMR). We used method of lines to discrete SRHD equations spatially and used a total variation diminishing (TVD) Runge-Kutta scheme for time integration. For spatial reconstruction, we have implemented piecewise linear method (PLM), piecewise parabolic method (PPM), third order convex essentially non-oscillatory (CENO) and third and fifth order weighted essentially non-oscillatory (WENO) schemes. Flux is computed using either direct flux reconstruction or approximate Riemann solvers including HLL, modified Marquina flux, local Lax-Friedrichs flux formulas and HLLC. The AMR part of the code is built on top of the cosmological Eulerian AMR code {\\sl enzo}, which uses the Berger-Colella AMR algorithm and is parall...
Systematic nuclear structure studies using relativistic mean field theory in mass region A ˜ 130
Shukla, A.; Åberg, Sven; Bajpeyi, Awanish
2017-02-01
Nuclear structure studies for even-even nuclei in the mass region \\backsim 130, have been performed, with a special focus around N or Z = 64. On the onset of deformation and lying between two closed shell, these nuclei have attracted attention in a number of studies. A revisit to these experimentally accessible nuclei has been made via the relativistic mean field. The role of pairing and density depletion in the interior has been specially investigated. Qualitative analysis between two versions of relativistic mean field suggests that there is no significant difference between the two approaches. Moreover, the role of the filling {{{s}}}1/2 orbital in density depletion towards the centre has been found to be consistent with our earlier work on the subject Shukla and Åberg (2014 Phys. Rev. C 89 014329).
Korzinin, Evgeny Yu; Karshenboim, Savely G
2013-01-01
Corrections to energy levels in light muonic atoms are investigated in order $\\alpha^2(Z\\alpha)^4m$. We pay attention to corrections which are specific for muonic atoms and include the electron vacuum polarization loop. In particular, we calculate relativistic and relativistic-recoil two-loop electron vacuum polarization contributions. The results are obtained for the levels with $n=1,2$ and in particular for the Lamb shift ($2p_{1/2}-2s_{1/2}$) and fine-structure intervals ($2p_{3/2}-2p_{1/2}$) in muonic hydrogen, deuterium, and muonic helium ions.
Stefańska, Patrycja
2016-01-01
We consider a Dirac one-electron atom placed in a weak, static, uniform magnetic field. We show that, to the first order in the strength B of the external field, the only electric multipole moments, which are induced by the perturbation in the atom, are those of an even order. Using the Sturmian expansion of the generalized Dirac-Coulomb Green function [R. Szmytkowski, J. Phys. B 30, 825 (1997); 30, 2747(E) (1997)], we derive a closed-form expression for the electric quadrupole moment induced in the atom in an arbitrary discrete energy eigenstate. The result, which has the form of a double finite sum involving the generalized hypergeometric functions 3F2 of the unit argument, agrees with the earlier relativistic formula for that quantity, obtained by us for the ground state of the atom.
Stefańska, Patrycja
2016-02-01
We consider a Dirac one-electron atom placed in a weak, static, uniform magnetic field. We show that, to the first order in the strength B of the external field, the only electric multipole moments, which are induced by the perturbation in the atom, are those of an even order. Using the Sturmian expansion of the generalized Dirac-Coulomb Green function [R. Szmytkowski, J. Phys. B 30, 825 (1997), 10.1088/0953-4075/30/4/007; J. Phys. B 30, 2747 (1997), 10.1088/0953-4075/30/11/023], We derive a closed-form expression for the electric quadrupole moment induced in the atom in an arbitrary discrete energy eigenstate. The result, which has the form of a double finite sum involving the generalized hypergeometric functions 3F2 of the unit argument, agrees with the earlier relativistic formula for that quantity, obtained by us for the ground state of the atom.
Local Atomic Structure of Piperidyl Nd Dithiocarbamate
吴忠华; 李前树; 等
1999-01-01
The atomic structure of a novel rare earth complex consisting of Nd and the sulfur-containing ligand pipdtc (C5H10NCS2-) has been studied with extended x-ray absortpiton fine structure(EXAFS) and x-ray diffraction techniques.The complex of formula Nd(pipdtc)4N(CH3)4 crystallizaes in the monoclinic space group P21/n with the following lattice parameters,a=22.685(2),b=20.332(2),c=17.1270(10)A,β=100.570(10)°.Z=8,the calculated density is 1.47g/cm3,A new derivative method is used to remove the piost-edge absorption background including the multielectron excitation effect.The EXAFS results demonstrate that there are about eight S and four O atoms around Nd with the Nd-S bond length of 2.916A and the Nd-O bond length of 2.415A,respectively.This implies that the powder of this complex is not stable and is easy to oxidize in air.The possible change of structure before and after oxidation is discussed.
Analysing the Transverse Structure of the Relativistic Jets of AGN
Murphy, E; Gabuzda, D C
2013-01-01
This paper describes a method of fitting total intensity and polarization profiles in VLBI images of astrophysical jets to profiles predicted by a theoretical model. As an example, the method is used to fit profiles of the jet in the Active Galactic Nucleus Mrk501 with profiles predicted by a model in which a cylindrical jet of synchrotron plasma is threaded by a magnetic field with helical and disordered components. This fitting yields model Stokes Q profiles that agree with the observed profiles to within the 1-2 \\sigma uncertainties; the I model and observed profiles are overall not in such good agreement, with the model I profiles being generally more symmetrical than the observed profiles. Consistent fitting results are obtained for profiles derived from 6cm VLBI images at two distances from the core, and also for profiles obtained for different wavelengths at a single location in the VLBI jet. The most striking success of the model is its ability to reproduce the spine-sheath polarization structure obse...
The Planck Blackbody Spectrum Follows from the Structure of Relativistic Spacetime
Boyer, Timothy H
2016-01-01
Here we show that within classical physics, the Planck blackbody spectrum can be derived directly from the structure of relativistic spacetime. In noninertial frames, thermal radiation at positive temperature is connected directly to zero-point radiation whose spectrum follows from the geodesic structure of the spacetime. The connection between zero-point radiation and thermal radiation at postive temperature is through a time-dilating conformal transformation in the noninertial frame. Transferring the spectrum back to Minskowski spacetime, the Planck spectrum is obtained.
Dielectric laser acceleration of non-relativistic electrons at a photonic structure
Breuer, John
2013-08-29
This thesis reports on the observation of dielectric laser acceleration of non-relativistic electrons via the inverse Smith-Purcell effect in the optical regime. Evanescent modes in the vicinity of a periodic grating structure can travel at the same velocity as the electrons along the grating surface. A longitudinal electric field component is used to continuously impart momentum onto the electrons. This is only possible in the near-field of a suitable photonic structure, which means that the electron beam has to pass the structure within about one wavelength. In our experiment we exploit the third spatial harmonic of a single fused silica grating excited by laser pulses derived from a Titanium:sapphire oscillator and accelerate non-relativistic 28 keV electrons. We measure a maximum energy gain of 280 eV, corresponding to an acceleration gradient of 25 MeV/m, already comparable with state-of-the-art radio-frequency linear accelerators. To experience this acceleration gradient the electrons approach the grating closer than 100 nm. We present the theory behind grating-based particle acceleration and discuss simulation results of dielectric laser acceleration in the near-field of photonic grating structures, which is excited by near-infrared laser light. Our measurements show excellent agreement with our simulation results and therefore confirm the direct acceleration with the light field. We further discuss the acceleration inside double grating structures, dephasing effects of non-relativistic electrons as well as the space charge effect, which can limit the attainable peak currents of these novel accelerator structures. The photonic structures described in this work can be readily concatenated and therefore represent a scalable realization of dielectric laser acceleration. Furthermore, our structures are directly compatible with the microstructures used for the acceleration of relativistic electrons demonstrated in parallel to this work by our collaborators in
Relativistic Flows Using Spatial And Temporal Adaptive Structured Mesh Refinement. I. Hydrodynamics
Wang, Peng; Abel, Tom; Zhang, Weiqun; /KIPAC, Menlo Park
2007-04-02
Astrophysical relativistic flow problems require high resolution three-dimensional numerical simulations. In this paper, we describe a new parallel three-dimensional code for simulations of special relativistic hydrodynamics (SRHD) using both spatially and temporally structured adaptive mesh refinement (AMR). We used method of lines to discrete SRHD equations spatially and used a total variation diminishing (TVD) Runge-Kutta scheme for time integration. For spatial reconstruction, we have implemented piecewise linear method (PLM), piecewise parabolic method (PPM), third order convex essentially non-oscillatory (CENO) and third and fifth order weighted essentially non-oscillatory (WENO) schemes. Flux is computed using either direct flux reconstruction or approximate Riemann solvers including HLL, modified Marquina flux, local Lax-Friedrichs flux formulas and HLLC. The AMR part of the code is built on top of the cosmological Eulerian AMR code enzo, which uses the Berger-Colella AMR algorithm and is parallel with dynamical load balancing using the widely available Message Passing Interface library. We discuss the coupling of the AMR framework with the relativistic solvers and show its performance on eleven test problems.
Gravitationally confined relativistic neutrinos
Vayenas, C. G.; Fokas, A. S.; Grigoriou, D.
2017-09-01
Combining special relativity, the equivalence principle, and Newton’s universal gravitational law with gravitational rather than rest masses, one finds that gravitational interactions between relativistic neutrinos with kinetic energies above 50 MeV are very strong and can lead to the formation of gravitationally confined composite structures with the mass and other properties of hadrons. One may model such structures by considering three neutrinos moving symmetrically on a circular orbit under the influence of their gravitational attraction, and by assuming quantization of their angular momentum, as in the Bohr model of the H atom. The model contains no adjustable parameters and its solution, using a neutrino rest mass of 0.05 eV/c2, leads to composite state radii close to 1 fm and composite state masses close to 1 GeV/c2. Similar models of relativistic rotating electron - neutrino pairs give a mass of 81 GeV/c2, close to that of W bosons. This novel mechanism of generating mass suggests that the Higgs mass generation mechanism can be modeled as a latent gravitational field which gets activated by relativistic neutrinos.
Relativistic semi-classical theory of atom ionization in ultra-intense laser
CHEN; Baozhen
2001-01-01
［1］Schoch, A., Seitliche Versetzung eines total reflektierten strahles bei Utraschallwellen, Acustica, 1952, 2: 17.［2］Neubauer, W. G., Ultrasonic reflection of a bounded beam at Rayleigh and critical angles for a plane liquid-solid interface, J. Appl. Phys., 1973, 44: 48.［3］Ngoc, T. D. K., Mayer, W. G., Numerical integration method for reflected beam profiles near Rayleigh angle, J. Acoust. Soc. Am., 1980, 67, 1149.［4］Nagy, P. B., Cho, K., Focal shift of convergent ultrasonic beams reflected from a liquid-solid interface, J. Acoust. Soc. Am., 1987, 81(4): 835.［5］Bertoni, H. L., Hsue, C. W., Tamir, T., Non-specular reflection of convergent beams from liquid-solid interface, Traitement du Signal, 1985, 2: 201.［6］Zhu Guozhen, Liu Liang, Fu Deyong, Reflected beam displacements of a slightly divergent ultrasonic Gaussian beam on a water-glass interface near Rayleigh angle incidence, Chinese Physics Letters, 1999, 16(11): 819.［7］Bertoni, H. L., Tamir, T., Unified theory of Rayleigh-angle phenomena for acoustic beams onto liquid-solid interface, Appl. Phys., 1973, 2: 157.［8］Zeroug, S., Felsen, L. B., Nonspecular reflection of two- and three-dimensional acoustic beams from fluid-immersed plane-layered elastic structures, J. Acoust. Soc. Am., 1994, 95: 3075.［9］Chimenti, D. E., Zeroug, S. et al., Interaction of acoustic beams with fluid-loaded elastic structures, J. Acoust. Soc. Am., 1994, 95(1): 45.［10］Breazeale, M. A. L., Adler, L., Scott, G. W., Interaction of ultrasonic waves incident at the Rayleigh angle onto a liquid-solid interface, J. Appl. Phys., 1977, 48(2): 530.［11］Ngoc, T. D. K., Mayer, W. G., General description of ultrasonic nonspecular reflection and transmission effects for layered media, IEEE Trans. Sonics Ultrason., 1980, SU-27: 229.［12］Martin, F. D., Breazeale, M. A., J. Acoust. Soc. Am., 1971, 49: 1668.［13］Gunarathne, G. P. P., Szilard, J., A new stroboscope for Schlieren and photoelastic visualization
Andonian, G; Barber, S; O'Shea, F H; Fedurin, M; Kusche, K; Swinson, C; Rosenzweig, J B
2017-02-03
Temporal pulse tailoring of charged-particle beams is essential to optimize efficiency in collinear wakefield acceleration schemes. In this Letter, we demonstrate a novel phase space manipulation method that employs a beam wakefield interaction in a dielectric structure, followed by bunch compression in a permanent magnet chicane, to longitudinally tailor the pulse shape of an electron beam. This compact, passive, approach was used to generate a nearly linearly ramped current profile in a relativistic electron beam experiment carried out at the Brookhaven National Laboratory Accelerator Test Facility. Here, we report on these experimental results including beam and wakefield diagnostics and pulse profile reconstruction techniques.
Andonian, G.; Barber, S.; O'Shea, F. H.; Fedurin, M.; Kusche, K.; Swinson, C.; Rosenzweig, J. B.
2017-02-01
Temporal pulse tailoring of charged-particle beams is essential to optimize efficiency in collinear wakefield acceleration schemes. In this Letter, we demonstrate a novel phase space manipulation method that employs a beam wakefield interaction in a dielectric structure, followed by bunch compression in a permanent magnet chicane, to longitudinally tailor the pulse shape of an electron beam. This compact, passive, approach was used to generate a nearly linearly ramped current profile in a relativistic electron beam experiment carried out at the Brookhaven National Laboratory Accelerator Test Facility. Here, we report on these experimental results including beam and wakefield diagnostics and pulse profile reconstruction techniques.
Zhang, C J; Hua, J F; Xu, X L; Li, F; Pai, C-H; Wan, Y; Wu, Y P; Gu, Y Q; Mori, W B; Joshi, C; Lu, W
2016-07-11
A new method capable of capturing coherent electric field structures propagating at nearly the speed of light in plasma with a time resolution as small as a few femtoseconds is proposed. This method uses a few femtoseconds long relativistic electron bunch to probe the wake produced in a plasma by an intense laser pulse or an ultra-short relativistic charged particle beam. As the probe bunch traverses the wake, its momentum is modulated by the electric field of the wake, leading to a density variation of the probe after free-space propagation. This variation of probe density produces a snapshot of the wake that can directly give many useful information of the wake structure and its evolution. Furthermore, this snapshot allows detailed mapping of the longitudinal and transverse components of the wakefield. We develop a theoretical model for field reconstruction and verify it using 3-dimensional particle-in-cell (PIC) simulations. This model can accurately reconstruct the wakefield structure in the linear regime, and it can also qualitatively map the major features of nonlinear wakes. The capturing of the injection in a nonlinear wake is demonstrated through 3D PIC simulations as an example of the application of this new method.
Zhang, C J; Xu, X L; Li, F; Pai, C -H; Wan, Y; Wu, Y P; Gu, Y Q; Mori, W B; Joshi, C; Lu, W
2016-01-01
A new method capable of capturing coherent electric field structures propagating at nearly the speed of light in plasma with a time resolution as small as a few femtoseconds is proposed. This method uses a few femtoseconds long relativistic electron bunch to probe the wake produced in a plasma by an intense laser pulse or an ultra-short relativistic charged particle beam. As the probe bunch traverses the wake, its momentum is modulated by the electric field of the wake, leading to a density variation of the probe after free-space propagation. This variation of probe density produces a snapshot of the wake that can directly give many useful information of the wake structure and its evolution. Furthermore, this snapshot allows detailed mapping of the longitudinal and transverse components of the wakefield. We develop a theoretical model for field reconstruction and verify it using 3-dimensional particle-in-cell (PIC) simulations. This model can accurately reconstruct the wakefield structure in the linear regime...
Zhang, C. J.; Hua, J. F.; Xu, X. L.; Li, F.; Pai, C.-H.; Wan, Y.; Wu, Y. P.; Gu, Y. Q.; Mori, W. B.; Joshi, C.; Lu, W.
2016-07-01
A new method capable of capturing coherent electric field structures propagating at nearly the speed of light in plasma with a time resolution as small as a few femtoseconds is proposed. This method uses a few femtoseconds long relativistic electron bunch to probe the wake produced in a plasma by an intense laser pulse or an ultra-short relativistic charged particle beam. As the probe bunch traverses the wake, its momentum is modulated by the electric field of the wake, leading to a density variation of the probe after free-space propagation. This variation of probe density produces a snapshot of the wake that can directly give many useful information of the wake structure and its evolution. Furthermore, this snapshot allows detailed mapping of the longitudinal and transverse components of the wakefield. We develop a theoretical model for field reconstruction and verify it using 3-dimensional particle-in-cell (PIC) simulations. This model can accurately reconstruct the wakefield structure in the linear regime, and it can also qualitatively map the major features of nonlinear wakes. The capturing of the injection in a nonlinear wake is demonstrated through 3D PIC simulations as an example of the application of this new method.
Inner Space: The Structure of the Atom
Glasstone, Samuel
1972-01-01
The atom is now regarded as the smallest possible particle of an element that retains the identity of that element. The atoms of an element determine the characteristics of that particular element. One of the purposes of this booklet is to explain how the atoms of various elements differ from one another.
Structural and electronic properties for atomic clusters
Sun, Yan
We have studied the structural and electronic properties for different groups of atomic clusters by doing a global search on the potential energy surface using the Taboo Search in Descriptors Space (TSDS) method and calculating the energies with Kohn-Sham Density Functional Theory (KS-DFT). Our goal was to find the structural and electronic principles for predicting the structure and stability of clusters. For Ben (n = 3--20), we have found that the evolution of geometric and electronic properties with size reflects a change in the nature of the bonding from van der Waals to metallic and then bulk-like. The cluster sizes with extra stability agree well with the predictions of the jellium model. In the 4d series of transition metal (TM) clusters, as the d-type bonding becomes more important, the preferred geometric structure changes from icosahedral (Y, Zr), to distorted compact structures (Nb, Mo), and FCC or simple cubic crystal fragments (Tc, Ru, Rh) due to the localized nature of the d-type orbital. Analysis of relative isomer energies and their electronic density of states suggest that these clusters tend to follow a maximum hardness principle (MHP). For A4B12 clusters (A is divalent, B is monovalent), we found unusually large (on average 1.95 eV) HOMO-LUMO gap values. This shows the extra stability at an electronic closed shell (20 electrons) predicted by the jellium model. The importance of symmetry, closed electronic and ionic shells in stability is shown by the relative stability of homotops of Mg4Ag12 which also provides support for the hypothesis that clusters that satisfy more than one stability criterion ("double magic") should be particularly stable.
S Dhar; M R Alam
2007-09-01
The triple differential cross-section for K-shell ionization of silver and copper atoms by relativistic electrons have been computed in the coplanar symmetric geometry with the inclusion of exchange effects following the multiple scattering theory of Das and Seal [1] multiplied by suitable spinors. Present computed results are marginally improved in some cases from the previous computed results [2]. Present results are compared with measured values [3] and with previous computation results [2]. Some other theoretical computational results are also presented here for comparison.
Zhang Meng; Gou Bing-Cong
2005-01-01
Variational calculations are carried out with a multiconfiguration-interaction wavefunction on the 1s22p2p 1De and 1s22p3p 3pe states to obtain the energies including the mass polarization and relativistic corrections for the beryllium isoelectronic sequence (Z=4-10). The oscillator strengths, transition rates and wavelengths are also calculated. Our results are compared with other theoretical and experimental data in the literatures. The fine structure and hyperfine structure of 1s22p3p 3pe state are also explored.
MATERIALS WITH COMPLEX ELECTRONIC/ATOMIC STRUCTURES
D. M. PARKIN; L. CHEN; ET AL
2000-09-01
We explored both experimentally and theoretically the behavior of materials at stresses close to their theoretical strength. This involves the preparation of ultra fine scale structures by a variety of fabrication methods. In the past year work has concentrated on wire drawing of in situ composites such as Cu-Ag and Cu-Nb. Materials were also fabricated by melting alloys in glass and drawing them into filaments at high temperatures by a method known as Taylor wire technique. Cu-Ag microwires have been drawn by this technique to produce wires 10 {micro}m in diameter that consist of nanoscale grains of supersaturated solid solution. Organogels formed from novel organic gelators containing cholesterol tethered to squaraine dyes or trans-stilbene derivatives have been studied from several different perspectives. The two types of molecules are active toward several organic liquids, gelling in some cases at w/w percentages as low as 0.1. While relatively robust, acroscopically dry gels are formed in several cases, studies with a variety of probes indicate that much of the solvent may exist in domains that are essentially liquid-like in terms of their microenvironment. The gels have been imaged by atomic force microscopy and conventional and fluorescence microscopy, monitoring both the gelator fluorescence in the case of the stilbene-cholesterol gels and, the fluorescence of solutes dissolved in the solvent. Remarkably, our findings show that several of the gels are composed of similarly appearing fibrous structures visible at the nano-, micro-, and macroscale.
Local atomic structure in cubic stabilized zirconia
Villella, P.; Conradson, S. D.; Espinosa-Faller, F. J.; Foltyn, S. R.; Sickafus, K. E.; Valdez, J. A.; Degueldre, C. A.
2001-09-01
X-ray-absorption fine structure measurements have been used to elucidate the local atomic structure of quaternary Zr, Y, Er, Ce/U cubic stabilized zirconia. These compounds display more complicated local environments than those reported for simpler binary systems. While the shortest cation-O distances are similar to those found in the binary cubic stabilized compounds, responding to the different sizes of the cations, we have identified large distortions in the first-shell oxygen distribution involving long, 2.8--3.2 {angstrom} cation-O distances that are similar to those found in the amorphous phase of zirconium. The cation-cation distributions are also found to be quite complicated (non-Gaussian) and element specific. The U-near neighbor distances are expanded relative to the Ce ions for which it substitutes, consistent with the larger size of the actinide, and the U-cation distribution is also more complicated. In terms of the effects of this substitution on the other cation sites, the local environment around Y is altered while the Zr and Er local environments remain unchanged. These results point out the importance of collective and correlated interactions between the different pairs of cations and the host lattice that are mediated by the local strain fields generated by the different cations. The presence of pair-specific couplings has not been commonly included in previous analyses and may have implications for the stabilization mechanisms of cubic zirconia.
Cipolla, Laura; Ferrari, Lia A.
2016-01-01
A hands-on approach to introduce the chemical elements and the atomic structure to elementary/middle school students is described. The proposed classroom activity presents Bohr models of atoms using common and inexpensive materials, such as nested plastic balls, colored modeling clay, and small-sized pasta (or small plastic beads).
Cipolla, Laura; Ferrari, Lia A.
2016-01-01
A hands-on approach to introduce the chemical elements and the atomic structure to elementary/middle school students is described. The proposed classroom activity presents Bohr models of atoms using common and inexpensive materials, such as nested plastic balls, colored modeling clay, and small-sized pasta (or small plastic beads).
The neutron halo structure of 17B studied with the relativistic Hartree-Bogoliubov theory
JI Juan-Xia; LI Jia-Xing; HAN Rui; WANG Jian-Song; HU Qiang
2012-01-01
The properties of neutron-rich boron isotopes are studied in the relativistic continuum HartreeBogoliubov theory in coordinate space with NL-SH,PK1 and TM2 effective interactions.Pairing corrections are taken into account by a density dependent force of zero range.The binding energies calculated for these nuclei agree with the experimental data quite well.The neutron-rich nucleus 17B has been predicted to have a two-neutron halo structure in its ground state.The halo structure of 17B is reproduced in a self-consistent way,and this halo is shown to be formed by the valence neutron level 2s1/2.
Safronova, M S; Derevianko, S A
1999-01-01
Removal energies and hyperfine constants of the lowest four $ns, np_{1/2}$ and $np_{3/2}$ states in Na, K, Rb and Cs are calculated; removal energies of the n=7--10 states and hyperfine constants of the n=7 and 8 states in Fr are also calculated. The calculations are based on the relativistic single-double (SD) approximation in which single and double excitations of Dirac-Hartree-Fock (DHF) wave functions are included to all-orders in perturbation theory. Using SD wave functions, accurate values of removal energies, electric-dipole matrix elements and static polarizabilities are obtained, however, SD wave functions give poor values of magnetic-dipole hyperfine constants for heavy atoms. To obtain accurate values of hyperfine constants for heavy atoms, we include triple excitations partially in the wave functions. The present calculations provide the basis for reevaluating PNC amplitudes in Cs and Fr.
Stefańska, Patrycja
2016-01-01
The Sturmian expansion of the generalized Dirac--Coulomb Green function [R.\\/~Szmytkowski, J.\\ Phys.\\ B \\textbf{30}, 825 (1997); \\textbf{30}, 2747(E) (1997)] is exploited to derive a closed-form expression for the magnetizability of the relativistic one-electron atom in an arbitrary discrete state, with a point-like, spinless and motionless nucleus of charge $Ze$. The result has the form of a double finite sum involving the generalized hypergeometric functions ${}_3F_2$ of the unit argument. Our general expression agrees with formulas obtained analytically earlier by other authors for some particular states of the atom. We present also numerical values of the magnetizability for some excited states of selected hydrogenlike ions with $1 \\leqslant Z \\leqslant 137$ and compare them with data available in the literature.
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
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.
Buchert, Thomas
2012-01-01
In this first paper we present a Lagrangian framework for the description of structure formation in general relativity, restricting attention to irrotational dust matter. As an application we present a self-contained derivation of a general-relativistic analogue of Zel'dovich's approximation for the description of structure formation in cosmology, and compare it with previous suggestions in the literature. This approximation is then investigated: paraphrasing the derivation in the Newtonian framework we provide general-relativistic analogues of the basic system of equations for a single dynamical field variable and recall the first-order perturbation solution of these equations. We then define a general-relativistic analogue of Zel'dovich's approximation and investigate consequences by functionally evaluating relevant variables. We so obtain a possibly powerful model that, although constructed through extrapolation of a perturbative solution, can be used to address non-perturbatively, e.g. problems of structu...
A Variational Monte Carlo Approach to Atomic Structure
Davis, Stephen L.
2007-01-01
The practicality and usefulness of variational Monte Carlo calculations to atomic structure are demonstrated. It is found to succeed in quantitatively illustrating electron shielding, effective nuclear charge, l-dependence of the orbital energies, and singlet-tripetenergy splitting and ionization energy trends in atomic structure theory.
Determination of atomic cluster structure with cluster fusion algorithm
Obolensky, Oleg I.; Solov'yov, Ilia; Solov'yov, Andrey V.
2005-01-01
We report an efficient scheme of global optimization, called cluster fusion algorithm, which has proved its reliability and high efficiency in determination of the structure of various atomic clusters.......We report an efficient scheme of global optimization, called cluster fusion algorithm, which has proved its reliability and high efficiency in determination of the structure of various atomic clusters....
Jones, Bernard J. T.; Markovic, Dragoljub
1997-06-01
Preface; Prologue: Conference overview Bernard Carr; Part I. The Universe At Large and Very Large Redshifts: 2. The size and age of the Universe Gustav A. Tammann; 3. Active galaxies at large redshifts Malcolm S. Longair; 4. Observational cosmology with the cosmic microwave background George F. Smoot; 5. Future prospects in measuring the CMB power spectrum Philip M. Lubin; 6. Inflationary cosmology Michael S. Turner; 7. The signature of the Universe Bernard J. T. Jones; 8. Theory of large-scale structure Sergei F. Shandarin; 9. The origin of matter in the universe Lev A. Kofman; 10. New guises for cold-dark matter suspects Edward W. Kolb; Part II. Physics and Astrophysics Of Relativistic Compact Objects: 11. On the unification of gravitational and inertial forces Donald Lynden-Bell; 12. Internal structure of astrophysical black holes Werner Israel; 13. Black hole entropy: external facade and internal reality Valery Frolov; 14. Accretion disks around black holes Marek A. Abramowicz; 15. Black hole X-ray transients J. Craig Wheeler; 16. X-rays and gamma rays from active galactic nuclei Roland Svensson; 17. Gamma-ray bursts: a challenge to relativistic astrophysics Martin Rees; 18. Probing black holes and other exotic objects with gravitational waves Kip Thorne; Epilogue: the past and future of relativistic astrophysics Igor D. Novikov; I. D. Novikov's scientific papers and books.
Magnetic structures propagating in non-equilibrium relativistic plasma of pulsar wind nebulae
Petrov, A. E.; Bykov, A. M.
2016-11-01
The kinetic model of highly non-equilibrium relativistic electron-positron plasma is used to study dynamical magnetic structures in pulsar wind nebulae (PWNe). The evolution equation which describes a propagation of a long-wavelength magnetosonic type perturbation of small but finite amplitude is derived. The wavelength is assumed to be longer than the scattering length of the background positrons and electrons. The rates of scattering of electrons and positrons by the stochastic magnetic field fluctuations are distinguished but the difference is supposed to be small compared with the gyrofrequencies of particles. The phase velocity, the dissipation rate and the dispersion length of the magnetic pulse are studied as the functions of plasma parameters and the scattering rates of electrons and positrons. The model being confronted to observations can help to determine the pulsar wind composition, particle distribution and non-thermal pressure in PWNe.
3D Simulations of Relativistic Precessing Jets Probing the Structure of Superluminal Sources
Aloy, M A; Gómez, J L; Agudo, I; Müller, E; Ibanyez, J M; Aloy, Miguel Angel; Marti, Jose Maria; Gomez, Jose Luis; Agudo, Ivan; Mueller, Ewald; Ibanyez, Jose Maria
2003-01-01
We present the results of a three-dimensional, relativistic, hydrodynamic simulation of a precessing jet into which a compact blob of matter is injected. A comparison of synthetic radio maps computed from the hydrodynamic model, taking into account the appropriate light travel time delays, with those obtained from observations of actual superluminal sources shows that the variability of the jet emission is the result of a complex combination of phase motions, viewing angle selection effects, and non-linear interactions between perturbations and the underlying jet and/or the external medium. These results question the hydrodynamic properties inferred from observed apparent motions and radio structures, and reveal that shock-in-jet models may be overly simplistic.
Magnetic Sublevel Population Studied for H- and He-like Uranium in Relativistic Ion-Atom Collisions
Gumberidze, A.; Stoehlker, T. [GSI-Darmstadt (Germany); Bednarz, G. [Cracow University, Institute of Physics (Poland); Bosch, F. [GSI-Darmstadt (Germany); Fritzsche, S. [University of Kassel (Germany); Hagmann, S. [Kansas State University (United States); Ionescu, D. C.; Klepper, O.; Kozhuharov, C.; Kraemer, A.; Liesen, D.; Ma, X.; Mann, R.; Mokler, P. H. [GSI-Darmstadt (Germany); Sierpowski, D. [Cracow University, Institute of Physics (Poland); Stachura, Z. [INP (Poland); Steck, M.; Toleikis, S. [GSI-Darmstadt (Germany); Warczak, A. [Cracow University, Institute of Physics (Poland)
2003-03-15
An experimental study for K-shell excitation of helium-like uranium in relativistic collisions with low-Z gaseous target is presented. Within this experiment information about the population of the magnetic sublevels has been obtained via a photon angular differential study of the decay photons associated with the excitation process. The preliminary results presented show, for the particular case of the {sup 3}P{sub 1} level, a surprisingly strong population of the magnetic sublevels with {mu}={+-}1.
Abdelmadjid Maireche
2016-01-01
In this paper, we present a novel theoretical analytical perform further investigation for the exact solvability of relativistic quantum spectrum systems for modified Mie-type potential (m.m.t.) potential is discussed for spin-1/2 particles by means Boopp’s shift method instead to solving deformed Dirac equation with star product, in the framework of noncommutativity three dimensional real space (NC: 3D-RS). The exact corrections for excited states are found straightforwardly for interactions...
Surface modelling on heavy atom crystalline compounds: HfO{sub 2} and UO{sub 2} fluorite structures
Evarestov, Robert [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Prospect, Peterhof, St. Petersburg 198504 (Russian Federation)], E-mail: re1973@re1973.spb.edu; Bandura, Andrei; Blokhin, Eugeny [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Prospect, Peterhof, St. Petersburg 198504 (Russian Federation)
2009-01-15
The study of the bulk and surface properties of cubic (fluorite structure) HfO{sub 2} and UO{sub 2} was performed using the hybrid Hartree-Fock density functional theory linear combination of atomic orbitals simulations via the CRYSTAL06 computer code. The Stuttgart small-core pseudopotentials and corresponding basis sets were used for the core-valence interactions. The influence of relativistic effects on the structure and properties of the systems was studied. It was found that surface properties of Mott-Hubbard dielectric UO{sub 2} differ from those found for other metal oxides with the closed-shell configuration of d-electrons.
Najjari, B
2012-01-01
We present a theory for excitation of heavy hydrogen-like projectile-ions by light target-atoms in collisions where the momentum transfers to the atom are very large on the atomic scale. It is shown that in this process the electrons and the nucleus of the atom behave as (quasi-) free particles with respect to each other and that their motion is governed by the field of the nucleus of the ion. The effect of this field on the atomic particles can be crucial for the contribution to the excitation of the ion caused by the electrons of the atom. Due to comparatively very large nuclear mass, however, this field can be neglected in the calculation of the contribution to the excitation due to the nucleus of the atom.
López, Rodrigo A. [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Concepción, Concepción 4070386 (Chile); Muñoz, Víctor [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Viñas, Adolfo F. [Geospace Physics Laboratory, Heliophysics Science Division, NASA Goddard Space Flight Center, Greenbelt, Maryland 20771 (United States); Valdivia, Juan A. [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA), Santiago 9170124 (Chile)
2015-09-15
We use a particle-in-cell simulation to study the propagation of localized structures in a magnetized electron-positron plasma with relativistic finite temperature. We use as initial condition for the simulation an envelope soliton solution of the nonlinear Schrödinger equation, derived from the relativistic two fluid equations in the strongly magnetized limit. This envelope soliton turns out not to be a stable solution for the simulation and splits in two localized structures propagating in opposite directions. However, these two localized structures exhibit a soliton-like behavior, as they keep their profile after they collide with each other due to the periodic boundary conditions. We also observe the formation of localized structures in the evolution of a spatially uniform circularly polarized Alfvén wave. In both cases, the localized structures propagate with an amplitude independent velocity.
Atomic displacements in ferroelectric trigonal and orthorhombic boracite structures
Dowty, Eric; Clark, J.R.
1972-01-01
New crystal-structure refinements of Pca21 boracite, Mg3ClB7O13, and R??{lunate}c ericaite, Fe2.4Mg0.6ClB7O13, show that some boron and oxygen atoms are involved in the 'ferro' transitions as well as the metal and halogen atoms. The atomic displacements associated with the polarity changes are as large as 0.6A??. ?? 1972.
Dohn, Asmus Ougaard; Møller, Klaus Braagaard; Sauer, Stephan P. A.
2013-01-01
The geometry of tetracyanoplatinate(II) (TCP) has been optimized with density functional theory (DFT) calculations in order to compare different computational strategies. Two approximate scalar relativistic methods, i.e. the scalar zeroth-order regular approximation (ZORA) and non-relativistic ca...
A monolithic relativistic electron beam source based on a dielectric laser accelerator structure
McNeur, Josh; Carranza, Nestor; Travish, Gil; Yin Hairong; Yoder, Rodney [UCLA Dept. of Physics and Astronomy, Los Angeles, CA 90095 (United States); College of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, Sichuan, 610054 (China); Manhattanville College, Physics Dept., 2900 Purchase St., Purchase, NY 10577 (United States)
2012-12-21
Work towards a monolithic device capable of producing relativistic particle beams within a cubic-centimeter is detailed. We will discuss the Micro-Accelerator Platform (MAP), an optical laser powered dielectric accelerator as the main building block of this chip-scale source along with a field enhanced emitter and a region for sub-relativistic acceleration.
Properties and structure of N=Z nuclei within relativistic mean field theory
GAO Yuan; DONG Jian-Min; ZHANG Hong-Fei; ZUO Wei; LI Jun-Qing
2009-01-01
The axially deformed relativistic mean field theory with the force NLSH has been performed in the blocked BCS approximation to investigate the properties and structure of N=Z nuclei from Z=20 to Z=48.Some ground state quantities such as binding energies, quadrupole deformations, one/two-nucleon separation energies, root-mean-square (rms) radii of charge and neutron, and shell gaps have been calculated.The results suggest that large deformations can be found in medium-heavy nuclei with N=Z=38-42.The charge and neutron rms radii increase rapidly beyond the magic number N=Z=28 until Z=42 with increasing nucleon number, which is similar to isotope shift, yet beyond Z=42, they decrease dramatically as the structure changes greatly from Z=42 to Z=43.The evolution of shell gaps with proton number Z can be clearly observed.Besides the appearance of possible new shell closures, some conventional shell closures have been found to disappear in some region.In addition, we found that the Coulomb interaction is not strong enough to breakdown the shell structure of protons in the current region.
Presentation of Atomic Structure in Turkish General Chemistry Textbooks
Niaz, Mansoor; Costu, Bayram
2009-01-01
Research in science education has recognized the importance of teaching atomic structure within a history and philosophy of science perspective. The objective of this study is to evaluate general chemistry textbooks published in Turkey based on the eight criteria developed in previous research. Criteria used referred to the atomic models of…
Structures of 38-atom gold-platinum nanoalloy clusters
Ong, Yee Pin; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)
2015-04-24
Bimetallic nanoclusters, such as gold-platinum nanoclusters, are nanomaterials promising wide range of applications. We perform a numerical study of 38-atom gold-platinum nanoalloy clusters, Au{sub n}Pt{sub 38−n} (0 ≤ n ≤ 38), to elucidate the geometrical structures of these clusters. The lowest-energy structures of these bimetallic nanoclusters at the semi-empirical level are obtained via a global-minimum search algorithm known as parallel tempering multi-canonical basin hopping plus genetic algorithm (PTMBHGA), in which empirical Gupta many-body potential is used to describe the inter-atomic interactions among the constituent atoms. The structures of gold-platinum nanoalloy clusters are predicted to be core-shell segregated nanoclusters. Gold atoms are observed to preferentially occupy the surface of the clusters, while platinum atoms tend to occupy the core due to the slightly smaller atomic radius of platinum as compared to gold’s. The evolution of the geometrical structure of 38-atom Au-Pt clusters displays striking similarity with that of 38-atom Au-Cu nanoalloy clusters as reported in the literature.
Artemiev, A N; Yerokhin, V A
1995-01-01
The relativistic nuclear recoil corrections to the energy levels of low-laying states of hydrogen-like and high Z lithium-like atoms in all orders in \\alpha Z are calculated. The calculations are carried out using the B-spline method for the Dirac equation. For low Z the results of the calculation are in good agreement with the \\alpha Z -expansion results. It is found that the nuclear recoil contribution, additional to the Salpeter's one, to the Lamb shift (n=2) of hydrogen is -1.32(6)\\,kHz. The total nuclear recoil correction to the energy of the (1s)^{2}2p_{\\frac{1}{2}}-(1s)^{2}2s transition in lithium-like uranium constitutes -0.07\\,eV and is largely made up of QED contributions.
Ab initio random structure search for 13-atom clusters of fcc elements.
Chou, J P; Hsing, C R; Wei, C M; Cheng, C; Chang, C M
2013-03-27
The 13-atom metal clusters of fcc elements (Al, Rh, Ir, Ni, Pd, Pt, Cu, Ag, Au) were studied by density functional theory calculations. The global minima were searched for by the ab initio random structure searching method. In addition to some new lowest-energy structures for Pd13 and Au13, we found that the effective coordination numbers of the lowest-energy clusters would increase with the ratio of the dimer-to-bulk bond length. This correlation, together with the electronic structures of the lowest-energy clusters, divides the 13-atom clusters of these fcc elements into two groups (except for Au13, which prefers a two-dimensional structure due to the relativistic effect). Compact-like clusters that are composed exclusively of triangular motifs are preferred for elements without d-electrons (Al) or with (nearly) filled d-band electrons (Ni, Pd, Cu, Ag). Non-compact clusters composed mainly of square motifs connected by some triangular motifs (Rh, Ir, Pt) are favored for elements with unfilled d-band electrons.
Update on nuclear structure effects in light muonic atoms
Hernandez, Oscar Javier; Ji, Chen; Bacca, Sonia; Barnea, Nir
2016-01-01
We present calculations of the nuclear structure corrections to the Lamb shift in light muonic atoms, using state-of-the-art nuclear potentials. We outline updated results on finite nucleon size contributions.
Update on nuclear structure effects in light muonic atoms
Hernandez, Oscar Javier; Dinur, Nir Nevo; Ji, Chen; Bacca, Sonia; Barnea, Nir
2016-12-01
We present calculations of the nuclear structure corrections to the Lamb shift in light muonic atoms, using state-of-the-art nuclear potentials. We outline updated results on finite nucleon size contributions.
Update on nuclear structure effects in light muonic atoms
Hernandez, Oscar Javier, E-mail: javierh@triumf.ca; Dinur, Nir Nevo; Ji, Chen; Bacca, Sonia [TRIUMF (Canada); Barnea, Nir [The Hebrew University, Racah Institute of Physics (Israel)
2016-12-15
We present calculations of the nuclear structure corrections to the Lamb shift in light muonic atoms, using state-of-the-art nuclear potentials. We outline updated results on finite nucleon size contributions.
Kovács, Attila
2017-03-17
Actinide trioxide (AnO3, An = U, Np, Pu, Am, Cm) molecules have been investigated by relativistic multireference quantum chemical calculations with the goal to elucidate their electronic structures. The molecular geometries of the ground and selected excited electronic states have been optimized at the spin-orbit-free complete active space second-order perturbation theory (SF-CASPT2) level. The low-lying vertical excitation states have been computed and characterized by CASPT2 calculations taking into account spin-orbit coupling. The reason for the considerable lengthening of the equatorial An-O bond in AmO3 and CmO3 with respect to the other trioxides has been analyzed on the basis of valence molecular orbitals of the SF ground electronic states. For the bond in question a singly occupied π orbital has been identified, this orbital is doubly occupied in the other (An = U, Np, Pu) trioxides. The clarified electronic structures of the investigated AnO3 molecules confirmed the pentavalent character of Am and Cm in their trioxides in contrast to the hexavalent character of U, Np, and Pu.
An efficient solver for large structured eigenvalue problems in relativistic quantum chemistry
Shiozaki, Toru
2015-01-01
We report an efficient program for computing the eigenvalues and symmetry-adapted eigenvectors of very large quaternionic (or Hermitian skew-Hamiltonian) matrices, using which structure-preserving diagonalization of matrices of dimension N > 10000 is now routine on a single computer node. Such matrices appear frequently in relativistic quantum chemistry owing to the time-reversal symmetry. The implementation is based on a blocked version of the Paige-Van Loan algorithm [D. Kressner, BIT 43, 775 (2003)], which allows us to use the Level 3 BLAS subroutines for most of the computations. Taking advantage of the symmetry, the program is faster by up to a factor of two than state-of-the-art implementations of complex Hermitian diagonalization; diagonalizing a 12800 x 12800 matrix took 42.8 (9.5) and 85.6 (12.6) minutes with 1 CPU core (16 CPU cores) using our symmetry-adapted solver and Intel MKL's ZHEEV that is not structure-preserving, respectively. The source code is publicly available under the FreeBSD license.
Mendez, A R; Sandoval-Villalbazo, A
2016-01-01
A correction to the Jeans stability criterion due to heat conduction is established for the case of high temperature gases. This effect is only relevant for relativistic fluids and includes an additional term due to a density gradient driven heat flux. The result is obtained by thoroughly analyzing the exponentially growing modes present in the dynamics of density fluctuations in the linearized relativistic Navier-Stokes regime. The corrections to the corresponding Jeans mass and wavenumber are explicitly obtained and are compared to the non-relativistic and non-dissipative values using the transport coefficients obtained in the BGK approximation.
M. E. Dieckmann
2008-11-01
Full Text Available Recent particle-in-cell (PIC simulation studies have addressed particle acceleration and magnetic field generation in relativistic astrophysical flows by plasma phase space structures. We discuss the astrophysical environments such as the jets of compact objects, and we give an overview of the global PIC simulations of shocks. These reveal several types of phase space structures, which are relevant for the energy dissipation. These structures are typically coupled in shocks, but we choose to consider them here in an isolated form. Three structures are reviewed. (1 Simulations of interpenetrating or colliding plasma clouds can trigger filamentation instabilities, while simulations of thermally anisotropic plasmas observe the Weibel instability. Both transform a spatially uniform plasma into current filaments. These filament structures cause the growth of the magnetic fields. (2 The development of a modified two-stream instability is discussed. It saturates first by the formation of electron phase space holes. The relativistic electron clouds modulate the ion beam and a secondary, spatially localized electrostatic instability grows, which saturates by forming a relativistic ion phase space hole. It accelerates electrons to ultra-relativistic speeds. (3 A simulation is also revised, in which two clouds of an electron-ion plasma collide at the speed 0.9c. The inequal densities of both clouds and a magnetic field that is oblique to the collision velocity vector result in waves with a mixed electrostatic and electromagnetic polarity. The waves give rise to growing corkscrew distributions in the electrons and ions that establish an equipartition between the electron, the ion and the magnetic energy. The filament-, phase space hole- and corkscrew structures are discussed with respect to electron acceleration and magnetic field generation.
Atomic structure of graphene on SiO2.
Ishigami, Masa; Chen, J H; Cullen, W G; Fuhrer, M S; Williams, E D
2007-06-01
We employ scanning probe microscopy to reveal atomic structures and nanoscale morphology of graphene-based electronic devices (i.e., a graphene sheet supported by an insulating silicon dioxide substrate) for the first time. Atomic resolution scanning tunneling microscopy images reveal the presence of a strong spatially dependent perturbation, which breaks the hexagonal lattice symmetry of the graphitic lattice. Structural corrugations of the graphene sheet partially conform to the underlying silicon oxide substrate. These effects are obscured or modified on graphene devices processed with normal lithographic methods, as they are covered with a layer of photoresist residue. We enable our experiments by a novel cleaning process to produce atomically clean graphene sheets.
Atomic structure calculations and identification of EUV and SXR spectral lines in Sr XXX
Goyal, Arun; Khatri, Indu; Aggarwal, Sunny; Singh, A. K.; Mohan, Man
2015-08-01
We report an extensive theoretical study of atomic data for Sr XXX in a wide range with L-shell electron excitations to the M-shell. We have calculated energy levels, wave-function compositions and lifetimes for lowest 113 fine structure levels and wavelengths of an extreme Ultraviolet (EUV) and soft X-ray (SXR) transitions. We have employed multi-configuration Dirac Fock method (MCDF) approach within the framework of Dirac-Coulomb Hamiltonian including quantum electrodynamics (QED) and Breit corrections. We have also presented the radiative data for electric and magnetic dipole (E1, M1) and quadrupole (E2, M2) transitions from the ground state. We have made comparisons with available energy levels compiled by NIST and achieve good agreement. But due to inadequate data in the literature, analogous relativistic distorted wave calculations have also been performed using flexible atomic code (FAC) to assess the reliability and accuracy of our results. Additionally, we have provided new atomic data for Sr XXX which is not published elsewhere in the literature and we believe that our results may be beneficial in fusion plasma research and astrophysical investigations and applications.
Femtosecond structural dynamics on the atomic length scale
Zhang, Dongfang
2014-03-15
This thesis reports on the development and application of two different but complementary ultrafast electron diffraction setups built at the Max Planck Research Department for Structural Dynamics. One is an ultra-compact femtosecond electron diffraction (FED) setup (Egun300), which is currently operational (with a maximum electron energy of 150 keV) and provides ultrashort (∝300 fs) and bright (∝10 e/μm{sup 2}) electron bunches. The other one, named as Relativistic Electron Gun for Atomic Exploration (REGAE) is a radio frequency driven 2 to 5 MeV FED setup built in collaboration with different groups from DESY. REGAE was developed as a facility that will provide high quality diffraction with sufficient coherence to even address structural protein dynamics and with electron pulses as short as 20 fs (FWHM). As one of the first students in Prof. R.J. Dwayne Miller's group, I led the femtosecond (fs) laser sub-group at REGAE being responsible for the construction of different key optical elements required to drive both of aforementioned FED systems. A third harmonic generation (THG) and a nonlinear optical parametric amplifier (NOPA) have been used for the photo-generation of ultrashort electron bursts as well as sample laser excitation. Different diagnostic tools have been constructed to monitor the performance of the fs optical system. A fast autocorrelator was developed to provide on the fly pulse duration correction. A transient-grating frequency-resolved optical gating (TG-FROG) was built to obtain detail information about the characteristics of fs optical pulse, i.e. phase and amplitude of its spectral components. In addition to these optical setups, I developed a fs optical pump-probe system, which supports broadband probe pulses. This setup was successfully applied to investigate the semiconductor-to-metal photoinduced phase transition in VO{sub 2} and the ultrafast photo-reduction mechanism of graphene oxide. In regard to FED setups, I have been
Relativistic GLONASS and geodesy
Mazurova, E. M.; Kopeikin, S. M.; Karpik, A. P.
2016-12-01
GNSS technology is playing a major role in applications to civil, industrial and scientific areas. Nowadays, there are two fully functional GNSS: American GPS and Russian GLONASS. Their data processing algorithms have been historically based on the Newtonian theory of space and time with only a few relativistic effects taken into account as small corrections preventing the system from degradation on a fairly long time. Continuously growing accuracy of geodetic measurements and atomic clocks suggests reconsidering the overall approach to the GNSS theoretical model based on the Einstein theory of general relativity. This is essentially more challenging but fundamentally consistent theoretical approach to relativistic space geodesy. In this paper, we overview the basic principles of the relativistic GNSS model and explain the advantages of such a system for GLONASS and other positioning systems. Keywords: relativistic GLONASS, Einstein theory of general relativity.
Toward the Atomic Structure of PrPSc.
Rodriguez, Jose A; Jiang, Lin; Eisenberg, David S
2017-01-17
In this review, we detail our current knowledge of PrP(Sc) structure on the basis of structural and computational studies. We discuss the progress toward an atomic resolution description of PrP(Sc) and results from the broader field of amyloid studies that may further inform our knowledge of this structure. Moreover, we summarize work that investigates the role of PrP(Sc) structure in its toxicity, transmissibility, and species specificity. We look forward to an atomic model of PrP(Sc), which is expected to bring diagnostics and/or therapeutics to the field of prion disease.
Harko, T
2016-01-01
Obtaining exact solutions of the spherically symmetric general relativistic gravitational field equations describing the interior structure of an isotropic fluid sphere is a long standing problem in theoretical and mathematical physics. The usual approach to this problem consists mainly in the numerical investigation of the Tolman-Oppenheimer-Volkoff and of the mass continuity equations, which describes the hydrostatic stability of the dense stars. In the present paper we introduce an alternative approach for the study of the relativistic fluid sphere, based on the relativistic mass equation, obtained by eliminating the energy density in the Tolman-Oppenheimer-Volkoff equation. Despite its apparent complexity, the relativistic mass equation can be solved exactly by using a power series representation for the mass, and the Cauchy convolution for infinite power series. We obtain exact series solutions for general relativistic dense astrophysical objects described by the linear barotropic and the polytropic equa...
Rittenhouse, Robert C.
2015-01-01
The "atoms first" philosophy, adopted by a growing number of General Chemistry textbook authors, places greater emphasis on atomic structure as a key to a deeper understanding of the field of chemistry. A pivotal concept needed to understand the behavior of atoms is the restriction of an atom's energy to specific allowed values. However,…
Rittenhouse, Robert C.
2015-01-01
The "atoms first" philosophy, adopted by a growing number of General Chemistry textbook authors, places greater emphasis on atomic structure as a key to a deeper understanding of the field of chemistry. A pivotal concept needed to understand the behavior of atoms is the restriction of an atom's energy to specific allowed values. However,…
Barik, N.; Jena, S.N.
1982-11-01
We show here that the relativistic consistency of an effective power-law potential V(r) = Ar/sup ..nu../+V/sub 0/ (with A, ..nu..>0) (used successfully to describe the heavy-meson spectra) in generating Dirac bound states of QQ-bar and Qq-bar systems implies, and also at the same time is implied by, an equally mixed vector-scalar Lorentz structure which was observed phenomenologically in the fine-hyperfine splittings of meson spectra.
Interface Structure and Atomic Bonding Characteristics in Silicon Nitride Ceramics
Ziegler, A; Idrobo, J C; Cinibulk, M K; Kisielowski, C; Browning, N D; Ritchie, R O
2004-10-12
This investigation examines the interface atomic structure and bonding characteristics in an advanced ceramic, obtaining new and unique experimental information that will help to understand and improve the properties of ceramics. Unique direct atomic resolution images have been obtained that illustrate how a range of rare-earth atoms bond to the interface between the intergranular phase and the matrix grains in an advanced silicon nitride ceramic. It has been found that each rare-earth atom bonds to the interface at a different location, depending on atom size, electronic configuration and the presence of oxygen at the interface. This is the key factor to understanding the origin of the mechanical properties in these ceramics and will enable precise tailoring in the future to critically improve the materials performance in wide-ranging applications.
Connolly Surface on an Atomic Structure via Voronoi Diagram of Atoms
Joonghyun Ryu; Rhohun Park; Deok-Soo Kim
2006-01-01
One of the most important geometric structures of a protein is the Connolly surface of protein since a Connolly surface plays an important role in protein folding, docking, interactions between proteins, amongst other things. This paper presents an algorithm for precisely and efficiently computing the Connolly surface of a protein using a proposed geometric construct called β-shape based on the Voronoi diagram of atoms in the protein. Given the Voronoi diagram of atoms based on the Euclidean distance from the atom surfaces, the proposed algorithm first computes a β-shape with an appropriate probe. Then, the Connolly surface is computed by employing the blending operation on the atomic complex of the protein by the given probe.
Pawlak, Rémy; Kisiel, Marcin; Klinovaja, Jelena; Meier, Tobias; Kawai, Shigeki; Glatzel, Thilo; Loss, Daniel; Meyer, Ernst
2016-11-01
Motivated by the striking promise of quantum computation, Majorana bound states (MBSs) in solid-state systems have attracted wide attention in recent years. In particular, the wavefunction localisation of MBSs is a key feature and is crucial for their future implementation as qubits. Here we investigate the spatial and electronic characteristics of topological superconducting chains of iron atoms on the surface of Pb(110) by combining scanning tunnelling microscopy and atomic force microscopy. We demonstrate that the Fe chains are mono-atomic, structured in a linear manner and exhibit zero-bias conductance peaks at their ends, which we interpret as signature for a MBS. Spatially resolved conductance maps of the atomic chains reveal that the MBSs are well localised at the chain ends (≲25 nm), with two localisation lengths as predicted by theory. Our observation lends strong support to use MBSs in Fe chains as qubits for quantum-computing devices.
Unraveling the atomic structure of ultrafine iron clusters
Wang, Hongtao
2012-12-18
Unraveling the atomic structures of ultrafine iron clusters is critical to understanding their size-dependent catalytic effects and electronic properties. Here, we describe the stable close-packed structure of ultrafine Fe clusters for the first time, thanks to the superior properties of graphene, including the monolayer thickness, chemical inertness, mechanical strength, electrical and thermal conductivity. These clusters prefer to take regular planar shapes with morphology changes by local atomic shuffling, as suggested by the early hypothesis of solid-solid transformation. Our observations differ from observations from earlier experimental study and theoretical model, such as icosahedron, decahedron or cuboctahedron. No interaction was observed between Fe atoms or clusters and pristine graphene. However, preferential carving, as observed by other research groups, can be realized only when Fe clusters are embedded in graphene. The techniques introduced here will be of use in investigations of other clusters or even single atoms or molecules.
Relativistic spherical plasma waves
Bulanov, S. S.; Maksimchuk, A.; Schroeder, C. B.; Zhidkov, A. G.; Esarey, E.; Leemans, W. P.
2012-02-01
Tightly focused laser pulses that diverge or converge in underdense plasma can generate wake waves, having local structures that are spherical waves. Here we study theoretically and numerically relativistic spherical wake waves and their properties, including wave breaking.
Simulation of Rutherford backscattering spectrometry from arbitrary atom structures
Zhang, S.; Nordlund, K.; Djurabekova, F.; Zhang, Y.; Velisa, G.; Wang, T. S.
2016-10-01
Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop here a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms, Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.
Safronova, A. S.; Kantsyrev, V. L.; Faenov, A. Y.; Safronova, U. I.; Wiewior, P.; Renard-Le Galloudec, N.; Esaulov, A. A.; Weller, M. E.; Stafford, A.; Wilcox, P.; Shrestha, I.; Ouart, N. D.; Shlyaptseva, V.; Osborne, G. C.; Chalyy, O.; Paudel, Y.
2012-06-01
The results of the recent experiments focused on study of x-ray radiation from multicharged plasmas irradiated by relativistic (I > 1019 W/cm2) sub-ps laser pulses on Leopard laser facility at NTF/UNR are presented. These shots were done under different experimental conditions related to laser pulse and contrast. In particular, the duration of the laser pulse was 350 fs or 0.8 ns and the contrast was varied from high (10-7) to moderate (10-5). The thin laser targets (from 4 to 750 μm) made of a broad range of materials (from Teflon to iron and molybden to tungsten and gold) were utilized. Using the x-ray diagnostics including the high-precision spectrometer with resolution R ˜ 3000 and a survey spectrometer, we have observed unique spectral features that are illustrated in this paper. Specifically, the observed L-shell spectra for Fe targets subject to high intensity lasers (˜1019 W/cm2) indicate electron beams, while at lower intensities (˜1016 W/cm2) or for Cu targets there is much less evidence for an electron beam. In addition, K-shell Mg features with dielectronic satellites from high-Rydberg states, and the new K-shell F features with dielectronic satellites including exotic transitions from hollow ions are highlighted.
A relativistic signature in large-scale structure: Scale-dependent bias from single-field inflation
Bartolo, Nicola; Bruni, Marco; Koyama, Kazuya; Maartens, Roy; Matarrese, Sabino; Sasaki, Misao; Verde, Licia; Wands, David
2015-01-01
In General Relativity, the constraint equation relating metric and density perturbations is inherently nonlinear, leading to an effective non-Gaussianity in the density field on large scales -- even if the primordial metric perturbation is Gaussian. This imprints a relativistic signature in large-scale structure which is potentially observable, for example via a scale-dependent galaxy bias. The effect has been derived and then confirmed by independent calculations, using second-order perturbation theory. Recently, the physical reality of this relativistic effect has been disputed. The counter-argument is based on the claim that a very long wavelength curvature perturbation can be removed by a coordinate transformation. We argue that while this is true locally, the large-scale curvature cannot be removed by local coordinate transformations. The transformation itself contains the long-wavelength modes and thus includes the correlation. We show how the separate universe approach can be used to understand this co...
Troxel, M A; Peel, Austin
2013-01-01
The study of relativistic, higher order and nonlinear effects has become necessary in recent years in the pursuit of precision cosmology. We develop and apply here a framework to study gravitational lensing in exact models in general relativity that are not restricted to homogeneity and isotropy, and where full nonlinearity and relativistic effects are included. We apply the framework to a specific, anisotropic galaxy cluster model which is based on a modified NFW halo density profile and described by the Szekeres metric. We examine the effects of increasing levels of anisotropy in the galaxy cluster on lensing observables like the convergence and shear for various lensing geometries, finding a strong nonlinear response in both the convergence and shear for rays passing through anisotropic regions of the cluster. Deviation from the expected values in a spherically symmetric structure are asymmetric with respect to path direction and thus will persist as a statistical effect when averaged over some ensemble of...
Horstmann, Ana C. C.; Albuquerque, Holokx A.; Manchein, Cesar
2017-05-01
In this work, we have characterized changes in the dynamics of a two-dimensional relativistic standard map in the presence of dissipation and specially when it is submitted to thermal effects modeled by a Gaussian noise reservoir. By the addition of thermal noise in the dissipative relativistic standard map (DRSM) it is possible to suppress typical stable periodic structures (SPSs) embedded in the chaotic domains of parameter space for large enough temperature strengths. Smaller SPSs are first affected by thermal effects, starting from their borders, as a function of temperature. To estimate the necessary temperature strength capable to destroy those SPSs we use the largest Lyapunov exponent to obtain the critical temperature (TC) diagrams. For critical temperatures the chaotic behavior takes place with the suppression of periodic motion, although the temperature strengths considered in this work are not so large to convert the deterministic features of the underlying system into a stochastic ones.
Nazir, R. T.; Bari, M. A.; Bilal, M.; Sardar, S.; Nasim, M. H.; Salahuddin, M.
2017-02-01
We performed R-matrix calculations for photoionization cross sections of the two ground state configuration 3s23p5 (^2P^o3/2,1/2) levels and 12 excited states of Ni XII using relativistic Dirac Atomic R-matrix Codes (DARC) across the photon energy range between the ionizations thresholds of the corresponding states and well above the thresholds of the last level of the Ni XIII target ion. Generally, a good agreement is obtained between our results and the earlier theoretical photoionization cross sections. Moreover, we have used two independent fully relativistic GRASP and FAC codes to calculate fine-structure energy levels, wavelengths, oscillator strengths, transitions rates among the lowest 48 levels belonging to the configuration (3s23p4, 3s3p5, 3p6, 3s23p33d) in Ni XIII. Additionally, radiative lifetimes of all the excited states of Ni XIII are presented. Our results of the atomic structure of Ni XIII show good agreement with other theoretical and experimental results available in the literature. A good agreement is found between our calculated lifetimes and the experimental ones. Our present results are useful for plasma diagnostic of fusion and astrophysical plasmas.
He, Liming; Zhu, Yunxia; Zhang, Meng; Tu, Yaoquan
2011-11-01
We present a new second-order representation of the relativistic Hartree-Fock equation, which can be solved by the standard Hartree-Fock technique. An alternative reduction for the magnetic part of the Breit interaction is presented in an explicit expression. A corresponding program has been developed, which improves significantly the scaled linear mesh introduced by Herman and Skillman. The structures for a number of atoms and ions are calculated and the agreement of our results with those published is excellent. We evaluate the fine-structure intervals of nd(n = 3-40) Rydberg series for sodium. The inverted fine-structure splitting values are obtained directly as the differences of eigenvalues obtained from a self-consistent field procedure. Taking into account the Gaunt effect enables the accuracy of the calculation to be substantially improved. The complete treatments reproduce very well the inverted fine structures along the Rydberg series and the relative difference between the present results and the experiments does not exceed 4.4%.
Quinet, Pascal
2014-09-01
A detailed investigation of the atomic structure and radiative parameters involving the lowest states within the 6p4, 6p36d, 6p37s, 6p37p and 6p37d configurations of neutral polonium is reported in the present paper. Using different physical models based on the pseudo-relativistic Hartree-Fock approach, the influence of intravalence, core-valence and core-core electron correlation on the atomic parameters is discussed in detail. This work allowed us to fix the spectroscopic designation of some experimental level energy values and to provide for the first time a set of reliable oscillator strengths corresponding to 31 Po I spectral lines in the wavelength region from 175 to 987 nm.
Demianski, Marek
2013-01-01
Relativistic Astrophysics brings together important astronomical discoveries and the significant achievements, as well as the difficulties in the field of relativistic astrophysics. This book is divided into 10 chapters that tackle some aspects of the field, including the gravitational field, stellar equilibrium, black holes, and cosmology. The opening chapters introduce the theories to delineate gravitational field and the elements of relativistic thermodynamics and hydrodynamics. The succeeding chapters deal with the gravitational fields in matter; stellar equilibrium and general relativity
Leardini, Fabrice
2013-01-01
This manuscript presents a problem on special relativity theory (SRT) which embodies an apparent paradox relying on the concept of simultaneity. The problem is represented in the framework of Greek epic poetry and structured in a didactic way. Owing to the characteristic properties of Lorenz transformations, three events which are simultaneous in a given inertial reference system, occur at different times in the other two reference frames. In contrast to the famous twin paradox, in the present case there are three, not two, different inertial observers. This feature provides a better framework to expose some of the main characteristics of SRT, in particular, the concept of velocity and the relativistic rule of addition of velocities.
Relativistic Harmonic Oscillators and Hadronic Structures in the Quantum-Mechanics Curriculum
Kim, Y. S.; Noz, Marilyn E.
1978-01-01
A relativistic harmonic-oscillator formalism which is mathematically simple as the nonrelativistic harmonic oscillator is given. In view of its effectiveness in describing Lorentz-deformed hadrons, the inclusion of this formalism in a first-year graduate course will make the results of high-energy experiments more understandable. (BB)
Relativistic electronic dressing
Attaourti, Y
2002-01-01
We study the effects of the relativistic electronic dressing in laser-assisted electron-hydrogen atom elastic collisions. We begin by considering the case when no radiation is present. This is necessary in order to check the consistency of our calculations and we then carry out the calculations using the relativistic Dirac-Volkov states. It turns out that a simple formal analogy links the analytical expressions of the differential cross section without laser and the differential cross section in presence of a laser field.
Atomic and electronic structure of twin growth defects in magnetite.
Gilks, Daniel; Nedelkoski, Zlatko; Lari, Leonardo; Kuerbanjiang, Balati; Matsuzaki, Kosuke; Susaki, Tomofumi; Kepaptsoglou, Demie; Ramasse, Quentin; Evans, Richard; McKenna, Keith; Lazarov, Vlado K
2016-02-15
We report the existence of a stable twin defect in Fe3O4 thin films. By using aberration corrected scanning transmission electron microscopy and spectroscopy the atomic structure of the twin boundary has been determined. The boundary is confined to the (111) growth plane and it is non-stoichiometric due to a missing Fe octahedral plane. By first principles calculations we show that the local atomic structural configuration of the twin boundary does not change the nature of the superexchange interactions between the two Fe sublattices across the twin grain boundary. Besides decreasing the half-metallic band gap at the boundary the altered atomic stacking at the boundary does not change the overall ferromagnetic (FM) coupling between the grains.
Atomic scale structures of interfaces between kaolinite edges and water
Liu, X.; Lu, X.; Wang, R.; Meijer, E.J.; Zhou, H.; He, H.
2012-01-01
This paper reports the atomic scale structures of kaolinite edge surfaces in contact with water. The commonly occurring edge surfaces are investigated (i.e. (0 1 0) and (1 1 0)) by using first principles molecular dynamics (FPMD) technique. For (1 1 0)-type edge surface, there are two different
Pattern recognition approach to quantify the atomic structure of graphene
Kling, Jens; Vestergaard, Jacob Schack; Dahl, Anders Bjorholm
2014-01-01
We report a pattern recognition approach to detect the atomic structure in high-resolution transmission electron microscopy images of graphene. The approach provides quantitative information such as carbon-carbon bond lengths and bond length variations on a global and local scale alike. © 2014...
Nanoscale Structuring of Surfaces by Using Atomic Layer Deposition.
Sobel, Nicolas; Hess, Christian
2015-12-01
Controlled structuring of surfaces is interesting for a wide variety of areas, including microelectronic device fabrication, optical devices, bio(sensing), (electro-, photo)catalysis, batteries, solar cells, fuel cells, and sorption. A unique feature of atomic layer deposition (ALD) is the possibility to form conformal uniform coatings on arbitrarily shaped materials with controlled atomic-scale thickness. In this Minireview, we discuss the potential of ALD for the nanoscale structuring of surfaces, highlighting its versatile application to structuring both planar substrates and powder materials. Recent progress in the application of ALD to porous substrates has even made the nanoscale structuring of high-surface-area materials now feasible, thereby enabling novel applications, such as those in the fields of catalysis and alternative 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'...
The shells of atomic structure in metallic glasses
Pan, S. P.; Feng, S. D.; Qiao, J. W.; Dong, B. S.; Qin, J. Y.
2016-02-01
We proposed a scheme to describe the spatial correlation between two atoms in metallic glasses. Pair distribution function in a model iron was fully decomposed into several shells and can be presented as the spread of nearest neighbor correlation via distance. Moreover, angle distribution function can also be decomposed into groups. We demonstrate that there is close correlation between pair distribution function and angle distribution function for metallic glasses. We think that our results are very helpful understanding the atomic structure of metallic glasses.
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
SUDIP SASMAL; KAUSHIK TALUKDAR; MALAYA K NAYAK; NAYANA VAVAL; SOURAV PAL
2016-10-01
The Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular components of the magnetic hyperfine structure constant of a few small alkaline earth hydrides (BeH, MgH, and CaH) and fluorides (MgF and CaF). We have compared our Z-vector results with the values calculated by the extended coupled-cluster (ECC) method reported in Phys. Rev. A 91 022512 (2015). All these results are compared with the available experimental values. The Z-vector results are found to be in better agreement with the experimental values than those of the ECC values.
Buchert, Thomas; Wiegand, Alexander
2013-01-01
Kinematical and dynamical properties of a generic inhomogeneous cosmological model, spatially averaged with respect to free-falling (generalized fundamental) observers, are investigated for the matter model `irrotational dust'. Paraphrasing a previous Newtonian investigation, we present a relativistic generalization of a backreaction model based on volume-averaging the `Relativistic Zel'dovich Approximation'. In this model we investigate the effect of `kinematical backreaction' on the evolution of cosmological parameters as they are defined in an averaged inhomogenous cosmology, and we show that the backreaction model interpolates between orthogonal symmetry properties by covering subcases of the plane-symmetric solution, the Lemaitre-Tolman-Bondi solution and the Szekeres solution. We so obtain a powerful model that lays the foundations for quantitatively addressing curvature inhomogeneities as they would be interpreted as `Dark Energy' or `Dark Matter' in a quasi-Newtonian cosmology. The present model, havi...
Ioannou, J.G.
1977-12-01
The interaction of heavy ion projectiles with the electrons of target atoms gives rise to the production, in the target, of K-, L- or higher shell vacancies which are in turn followed by the emission of characteristic x-rays. The calculation of the theoretical value of the K- and L-shells vacancy production cross section was carried out for heavy ion projectiles of any energy. The transverse component of the cross section is calculated for the first time in detail and extensive tables of its numerical value as a function of its parameters are also given. Experimental work for 4.88 GeV protons and 3 GeV carbon ions is described. The K vacancy cross section has been measured for a variety of targets from Ti to U. The agreement between the theoretical predictions and experimental results for the 4.88 GeV protons is rather satisfactory. For the 3 GeV carbon ions, however, it is observed that the deviation of the theoretical and experimental values of the K vacancy production becomes larger with the heavier target element. Consequently, the simple scaling law of Z/sub 1//sup 2/ for the cross section of the heavy ion with atomic number Z/sub 1/ to the proton cross section is not true, for the K-shell at least. A dependence on the atomic number Z/sub 2/ of the target of the form (Z/sub 1/ - ..cap alpha..Z/sub 2/)/sup 2/, instead of Z/sub 1//sup 2/, is found to give extremely good agreement between theory and experiment. Although the exact physical meaning of such dependence is not yet clearly understood, it is believed to be indicative of some sort of screening effect of the incoming fast projectile by the fast moving in Bohr orbits K-shell electrons of the target. The enhancement of the K-shell ionization cross section by relativistic heavy ions on heavy targets is also discussed in terms of its practical applications in various branches of science and technology.
Energetics of atomic scale structure changes in graphene.
Skowron, Stephen T; Lebedeva, Irina V; Popov, Andrey M; Bichoutskaia, Elena
2015-05-21
The presence of defects in graphene has an essential influence on its physical and chemical properties. The formation, behaviour and healing of defects are determined by energetic characteristics of atomic scale structure changes. In this article, we review recent studies devoted to atomic scale reactions during thermally activated and irradiation-induced processes in graphene. The formation energies of vacancies, adatoms and topological defects are discussed. Defect formation, healing and migration are quantified in terms of activation energies (barriers) for thermally activated processes and by threshold energies for processes occurring under electron irradiation. The energetics of defects in the graphene interior and at the edge is analysed. The effects of applied strain and a close proximity of the edge on the energetics of atomic scale reactions are overviewed. Particular attention is given to problems where further studies are required.
Optimising the measurement of relativistic distortions in large-scale structure
Bonvin, Camille; Gaztanaga, Enrique
2016-01-01
It has been shown recently that relativistic distortions generate a dipolar modulation in the two-point correlation function of galaxies. To measure this relativistic dipole it is necessary to cross-correlate different populations of galaxies with for example different luminosities or colours. In this paper, we construct an optimal estimator to measure the dipole with multiple populations. We show that this estimator increases the signal-to-noise of the dipole by up to 35 percent. Using 6 populations of galaxies, in a survey with halos and number densities similar to those of the millennium simulation, we forecast a cumulative signal-to-noise of 4.4. For the main galaxy sample of SDSS at low redshift z<0.2 our optimal estimator predicts a cumulative signal-to-noise of 2.4. Finally we forecast a cumulative signal-to-noise of 7.4 in the upcoming DESI survey. These forecasts indicate that with the appropriate choice of estimator the relativistic dipole should be detectable in current and future surveys.
Stable atomic structure of NiTi austenite
Zarkevich, Nikolai A [Ames Laboratory; Johnson, Duane D [Ames Laboratory
2014-08-01
Nitinol (NiTi), the most widely used shape-memory alloy, exhibits an austenite phase that has yet to be identified. The usually assumed austenitic structure is cubic B2, which has imaginary phonon modes, hence it is unstable. We suggest a stable austenitic structure that “on average” has B2 symmetry (observed by x-ray and neutron diffraction), but it exhibits finite atomic displacements from the ideal B2 sites. The proposed structure has a phonon spectrum that agrees with that from neutron scattering, has diffraction spectra in agreement with x-ray diffraction, and has an energy relative to the ground state that agrees with calorimetry data.
Atom by atom: HRTEM insights into inorganic nanotubes and fullerene-like structures.
Bar Sadan, Maya; Houben, Lothar; Enyashin, Andrey N; Seifert, Gotthard; Tenne, Reshef
2008-10-14
The characterization of nanostructures down to the atomic scale is essential to understand some physical properties. Such a characterization is possible today using direct imaging methods such as aberration-corrected high-resolution transmission electron microscopy (HRTEM), when iteratively backed by advanced modeling produced by theoretical structure calculations and image calculations. Aberration-corrected HRTEM is therefore extremely useful for investigating low-dimensional structures, such as inorganic fullerene-like particles and inorganic nanotubes. The atomic arrangement in these nanostructures can lead to new insights into the growth mechanism or physical properties, where imminent commercial applications are unfolding. This article will focus on two structures that are symmetric and reproducible. The first structure that will be dealt with is the smallest stable symmetric closed-cage structure in the inorganic system, a MoS(2) nanooctahedron. It is investigated by means of aberration-corrected microscopy which allowed validating the suggested DFTB-MD model. It will be shown that structures diverging from the energetically most stable structures are present in the laser ablated soot and that the alignment of the different shells is parallel, unlike the bulk material where the alignment is antiparallel. These findings correspond well with the high-energy synthetic route and they provide more insight into the growth mechanism. The second structure studied is WS(2) nanotubes, which have already been shown to have a unique structure with very desirable mechanical properties. The joint HRTEM study combined with modeling reveals new information regarding the chirality of the different shells and provides a better understanding of their growth mechanism.
Interfacial Atomic Structure of Twisted Few-Layer Graphene.
Ishikawa, Ryo; Lugg, Nathan R; Inoue, Kazutoshi; Sawada, Hidetaka; Taniguchi, Takashi; Shibata, Naoya; Ikuhara, Yuichi
2016-02-18
A twist in bi- or few-layer graphene breaks the local symmetry, introducing a number of intriguing physical properties such as opening new bandgaps. Therefore, determining the twisted atomic structure is critical to understanding and controlling the functional properties of graphene. Combining low-angle annular dark-field electron microscopy with image simulations, we directly determine the atomic structure of twisted few-layer graphene in terms of a moiré superstructure which is parameterized by a single twist angle and lattice constant. This method is shown to be a powerful tool for accurately determining the atomic structure of two-dimensional materials such as graphene, even in the presence of experimental errors. Using coincidence-site-lattice and displacement-shift-complete theories, we show that the in-plane translation state between layers is not a significant structure parameter, explaining why the present method is adequate not only for bilayer graphene but also a few-layered twisted graphene.
Interfacial Atomic Structure of Twisted Few-Layer Graphene
Ishikawa, Ryo; Lugg, Nathan R.; Inoue, Kazutoshi; Sawada, Hidetaka; Taniguchi, Takashi; Shibata, Naoya; Ikuhara, Yuichi
2016-02-01
A twist in bi- or few-layer graphene breaks the local symmetry, introducing a number of intriguing physical properties such as opening new bandgaps. Therefore, determining the twisted atomic structure is critical to understanding and controlling the functional properties of graphene. Combining low-angle annular dark-field electron microscopy with image simulations, we directly determine the atomic structure of twisted few-layer graphene in terms of a moiré superstructure which is parameterized by a single twist angle and lattice constant. This method is shown to be a powerful tool for accurately determining the atomic structure of two-dimensional materials such as graphene, even in the presence of experimental errors. Using coincidence-site-lattice and displacement-shift-complete theories, we show that the in-plane translation state between layers is not a significant structure parameter, explaining why the present method is adequate not only for bilayer graphene but also a few-layered twisted graphene.
Atomic Structure Control of Silica Thin Films on Pt(111)
Crampton, Andrew S
2015-05-27
Metal oxide thin films grown on metal single crystals are commonly used to model heterogeneous catalyst supports. The structure and properties of thin silicon dioxide films grown on metal single crystals have only recently been thoroughly characterized and their spectral properties well established. We report the successful growth of a three- dimensional, vitreous silicon dioxide thin film on the Pt(111) surface and reproduce the closed bilayer structure previously reported. The confirmation of the three dimensional nature of the film is unequivocally shown by the infrared absorption band at 1252 cm−1. Temperature programmed desorption was used to show that this three-dimensional thin film covers the Pt(111) surface to such an extent that its application as a catalyst support for clusters/nanoparticles is possible. The growth of a three-dimensional film was seen to be directly correlated with the amount of oxygen present on the surface after the silicon evaporation process. This excess of oxygen is tentatively attributed to atomic oxygen being generated in the evaporator. The identification of atomic oxygen as a necessary building block for the formation of a three-dimensional thin film opens up new possibilities for thin film growth on metal supports, whereby simply changing the type of oxygen enables thin films with different atomic structures to be synthesized. This is a novel approach to tune the synthesis parameters of thin films to grow a specific structure and expands the options for modeling common amorphous silica supports under ultra high vacuum conditions.
Precision spectroscopy of the helium atom
Shui-ming HU; Zheng-Tian LU; Zong-Chao YAN
2009-01-01
Persistent efforts in both theory and experiment have yielded increasingly precise understanding of the helium atom. Because of its simplicity, the helium atom has long been a testing ground for relativistic and quantum electrodynamic effects in few-body atomic systems theoretically and experimentally.Comparison between theory and experiment of the helium spectroscopy in ls2p3pJ can potentially extract a very precise value of the fine structure constant a. The helium atom can also be used to explore exotic nuclear structures. In this paper, we provide a brief review of the recent advances in precision calculations and measurements of the helium atom.
Resonances of the confined hydrogen atom and the Lamb-Dicke effect in non-relativistic qed
Faupin, Jeremy
2008-01-01
We study a model describing a system of one dynamical nucleus and one electron confined by their center of mass and interacting with the quantized electromagnetic field. We impose an ultraviolet cutoff and assume that the fine-structure constant is sufficiently small. Using a renormalization grou...... method (based on [3, 4]), we prove that the unperturbed eigenvalues turn into resonances when the nucleus and the electron are coupled to the radiation field. This analysis is related to the Lamb–Dicke effect....
Kwon, Nam Ic [Hankuk University of foreign studies, Seoul (Korea)
2000-03-01
The source of anomalous broad linewidth of 3{sup 3}P{sub 1},{sub 2},{sub 3}-3{sup 3}D{sub 2},{sub 3},4(3s') transition was explained. The broad optogalvanic spectrum was consisted of two gaussian peaks of different linewidths, and they are separated by 250 MHz. The Narrow peak, which has linewidth of room temperature, is from oxygen atoms already separated, and the shifted broad peak, which has linewidth corresponding to a temperature of 9000 K, is from weakly bound molecular ions. Obtained hyperfine spectrum of fluorine atom at the expected frequency, was too weak to analyze hyperfine structure constants. Microwave discharge might be necessary for higher density of excited state. 16 refs., 11 figs. (Author)
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
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％．
Roy, Soumendra K.; Jian, Tian; Lopez, Gary V.; Li, Wei-Li; Su, Jing; Bross, David H.; Peterson, Kirk A.; Wang, Lai-Sheng; Li, Jun
2016-02-01
The observation of the gaseous UFO- anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO- is linear with an O-U-F structure and a 3H4 spectral term derived from a U 7sσ25fφ15fδ1 electron configuration, whereas the ground state of neutral UFO has a 4H7/2 spectral term with a U 7sσ15fφ15fδ1 electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. The strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations.
Atomic scale structure investigations of epitaxial Fe/Cr multilayers
Kąc, M., E-mail: malgorzata.kac@ifj.edu.pl [The Henryk Niewodniczański Institute of Nuclear Physics PAN, ul. Radzikowskiego 152, 31-342 Kraków (Poland); Morgiel, J. [Institute of Metallurgy and Materials Science PAN, 25 Reymonta St., 30-059 Kraków (Poland); Polit, A.; Zabila, Y.; Marszałek, M. [The Henryk Niewodniczański Institute of Nuclear Physics PAN, ul. Radzikowskiego 152, 31-342 Kraków (Poland)
2014-06-01
Fe/Cr multilayers were deposited by molecular beam epitaxy on the MgO(1 0 0) substrate. Structural properties of the samples were analyzed by low energy electron diffraction, high resolution transmission electron microscopy (HRTEM), as well as by X-ray reflectivity, conversion electron Mössbauer spectroscopy (CEMS) and Auger electron spectroscopy. Investigations revealed multilayered system built of well-ordered Fe and Cr thin films with (1 0 0) orientation. A high geometrical perfection of the system, i.e. planar form of interfaces and reproducible thickness of layers, was also proven. Fe/Cr interface roughness was determined to be 2–3 atomic layers. CEMS studies allowed to analyze at atomic scale the structure of buried Fe/Cr interfaces, as well as to distinguish origin of interface roughness. Roughnesses resulting from interface corrugations and from the Fe–Cr interdiffusion at interfaces were observed. Fe/Cr multilayers showed strong antiferromagnetic coupling of Fe layers.
Atomic structure of the amorphous nonstoichiometric silicon oxides and nitrides
Gritsenko, V A [Institute of Semiconductor Physics, Siberian Branch of the Russian Academy of Sciences, Novosibirsk (Russian Federation)
2008-07-31
In addition to amorphous SiO{sub 2} and Si{sub 3}N{sub 4}, the two key dielectric film materials used in modern silicon devices, the fabrication technology of nonstoichiometric SiO{sub x}N{sub y}, SiN{sub x}, and SiO{sub x} compounds is currently under development. Varying the chemical composition of these compounds allows a wide range of control over their physical - specifically, optical and electrical - properties. The development of technology for synthesizing such films requires a detailed understanding of their atomic structure. Current views on the atomic structure of nonstoichiometric silicon nitrides and oxides are reviewed and summarized. (reviews of topical problems)
Atomic and electronic structure of exfoliated black phosphorus
Wu, Ryan J.; Topsakal, Mehmet; Jeong, Jong Seok; Wentzcovitch, Renata M.; Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu [Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 (United States); Low, Tony; Robbins, Matthew C.; Haratipour, Nazila; Koester, Steven J. [Department of Electrical and Computer Engineering, University of Minnesota, Minneapolis, Minnesota 55455 (United States)
2015-11-15
Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolution view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO{sub 3} or H{sub 3}PO{sub 3} during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time.
Electron correlation energies in atoms
McCarthy, Shane Patrick
This dissertation is a study of electron correlation energies Ec in atoms. (1) Accurate values of E c are computed for isoelectronic sequences of "Coulomb-Hooke" atoms with varying mixtures of Coulombic and Hooke character. (2) Coupled-cluster calculations in carefully designed basis sets are combined with fully converged second-order Moller-Plesset perturbation theory (MP2) computations to obtain fairly accurate, non-relativistic Ec values for the 12 closed-shell atoms from Ar to Rn. The complete basis-set (CBS) limits of MP2 energies are obtained for open-shell atoms by computations in very large basis sets combined with a knowledge of the MP2/CBS limit for the next larger closed-shell atom with the same valence shell structure. Then higher-order correlation corrections are found by coupled-cluster calculations using basis sets that are not quite as large. The method is validated for the open-shell atoms from Al to Cl and then applied to get E c values, probably accurate to 3%, for the 4th-period open-shell atoms: K, Sc-Cu, and Ga-Br. (3) The results show that, contrary to quantum chemical folklore, MP2 overestimates |Ec| for atoms beyond Fe. Spin-component scaling arguments are used to provide a simple explanation for this overestimation. (4) Eleven non-relativistic density functionals, including some of the most widely-used ones, are tested on their ability to predict non-relativistic, electron correlation energies for atoms and their cations. They all lead to relatively poor predictions for the heavier atoms. Several novel, few-parameter, density functionals for the correlation energy are developed heuristically. Four new functionals lead to improved predictions for the 4th-period atoms without unreasonably compromising accuracy for the lighter atoms. (5) Simple models describing the variation of E c with atomic number are developed.
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).
The crystal structure of samarosporin I at atomic resolution.
Gessmann, Renate; Axford, Danny; Evans, Gwyndaf; Brückner, Hans; Petratos, Kyriacos
2012-11-01
The atomic resolution structures of samarosporin I have been determined at 100 and 293 K. This is the first crystal structure of a natural 15-residue peptaibol. The amino acid sequence in samarosporin I is identical to emerimicin IV and stilbellin I. Samarosporin is a peptide antibiotic produced by the ascomycetous fungus Samarospora rostrup and belongs to peptaibol subfamily 2. The structures at both temperatures are very similar to each other adopting mainly a 3₁₀-helical and a minor fraction of α-helical conformation. The helices are significantly bent and packed in an antiparallel fashion in the centered monoclinic lattice leaving among them an approximately 10-Å channel extending along the crystallographic twofold axis. Only two ordered water molecules per peptide molecule were located in the channel. Comparisons have been carried out with crystal structures of subfamily 2 16-residue peptaibols antiamoebin and cephaibols. The repercussion of the structural analysis of samarosporin on membrane function is discussed.
Relativistic calculation of the SeH{sub 2} and TeH{sub 2} photoelectron spectra
Pernpointner, Markus [Theoretische Chemie, Universitaet Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany)], E-mail: Markus.Pernpointner@pci.uni-heidelberg.de
2006-10-26
Photoelectron (PE) spectra provide detailed insight into the electronic structure of atoms, molecules and solids. Hereby electron correlation and relativistic effects influence the structure of the PE spectrum in a complicated way necessitating a consistent theoretical treatment. By embedding the one-particle propagator technique in a four-component framework the interplay between relativistic and correlation effects can be described correctly. In this article the Dirac-Hartree-Fock algebraic diagrammatic construction scheme (DHF-ADC) together with recent applications is reviewed and fully relativistic PE spectra of SeH{sub 2} and TeH{sub 2} in combination with basis set studies are presented.
Atomic structure of graphene supported heterogeneous model catalysts
Franz, Dirk
2017-04-15
Graphene on Ir(111) forms a moire structure with well defined nucleation centres. Therefore it can be utilized to create hexagonal metal cluster lattices with outstanding structural quality. At diffraction experiments these 2D surface lattices cause a coherent superposition of the moire cell structure factor, so that the measured signal intensity scales with the square of coherently scattering unit cells. This artificial signal enhancement enables the opportunity for X-ray diffraction to determine the atomic structure of small nano-objects, which are hardly accessible with any experimental technique. The uniform environment of every metal cluster makes the described metal cluster lattices on graphene/Ir(111) an attractive model system for the investigation of catalytic, magnetic and quantum size properties of ultra-small nano-objects. In this context the use of x-rays provides a maximum of flexibility concerning the possible sample environments (vacuum, selected gases, liquids, sample temperature) and allows in-situ/operando measurements. In the framework of the present thesis the structure of different metal clusters grown by physical vapor deposition in an UHV environment and after gas exposure have been investigated. On the one hand the obtained results will explore many aspects of the atomic structure of these small metal clusters and on the other hand the presented results will proof the capabilities of the described technique (SXRD on cluster lattices). For iridium, platinum, iridium/palladium and platinum/rhodium the growth on graphene/Ir(111) of epitaxial, crystalline clusters with an ordered hexagonal lattice arrangement has been confirmed using SXRD. The clusters nucleate at the hcp sites of the moire cell and bind via rehybridization of the carbon atoms (sp{sup 2} → sp{sup 3}) to the Ir(111) substrate. This causes small displacements of the substrate atoms, which is revealed by the diffraction experiments. All metal clusters exhibit a fcc structure
Exotic Non-relativistic String
Casalbuoni, Roberto; Longhi, Giorgio
2007-01-01
We construct a classical non-relativistic string model in 3+1 dimensions. The model contains a spurion tensor field that is responsible for the non-commutative structure of the model. Under double dimensional reduction the model reduces to the exotic non-relativistic particle in 2+1 dimensions.
Deciphering Adsorption Structure on Insulators at the Atomic Scale
Thurmer, Konrad [Sandia National Lab. (SNL-CA), Livermore, CA (United States). Materials Physics; Feibelman, Peter J. [Sandia National Lab. (SNL-CA), Livermore, CA (United States). Integrated Nanotechnologies
2014-09-01
We applied Scanning Probe Microscopy and Density Functional Theory (DFT) to discover the basics of how adsorbates wet insulating substrates, addressing a key question in geochemistry. To allow experiments on insulating samples we added Atomic Force Microscopy (AFM) capability to our existing UHV Scanning Tunneling Microscope (STM). This was accomplished by integrating and debugging a commercial qPlus AFM upgrade. Examining up-to-40-nm-thick water films grown in vacuum we found that the exact nature of the growth spirals forming around dislocations determines what structure of ice, cubic or hexagonal, is formed at low temperature. DFT revealed that wetting of mica is controlled by how exactly a water layer wraps around (hydrates) the K^{+} ions that protrude from the mica surface. DFT also sheds light on the experimentally observed extreme sensitivity of the mica surface to preparation conditions: K atoms can easily be rinsed off by water flowing past the mica surface.
Atomic Structure of Au−Pd Bimetallic Alloyed Nanoparticles
Ding, Yong
2010-09-08
Using a two-step seed-mediated growth method, we synthesized bimetallic nanoparticles (NPs) having a gold octahedron core and a palladium epitaxial shell with controlled Pd-shell thickness. The mismatch-release mechanism between the Au core and Pd shell of the NPs was systematically investigated by high-resolution transmission electron microscopy. In the NPs coated with a single atomic layer of Pd, the strain between the surface Pd layer and the Au core is released by Shockley partial dislocations (SPDs) accompanied by the formation of stacking faults. For NPs coated with more Pd (>2 nm), the stacking faults still exist, but no SPDs are found. This may be due to the diffusion of Au atoms into the Pd shell layers to eliminate the SPDs. At the same time, a long-range ordered L11 AuPd alloy phase has been identified in the interface area, supporting the assumption of the diffusion of Au into Pd to release the interface mismatch. With increasing numbers of Pd shell layers, the shape of the Au-Pd NP changes, step by step, from truncated-octahedral to cubic. After the bimetallic NPs were annealed at 523 K for 10 min, the SPDs at the surface of the NPs coated with a single atomic layer of Pd disappeared due to diffusion of the Au atoms into the surface layer, while the stacking faults and the L11 Au-Pd alloyed structure remained. When the annealing temperature was increased to 800 K, electron diffraction patterns and diffraction contrast images revealed that the NPs became a uniform Au-Pd alloy, and most of the stacking faults disappeared as a result of the annealing. Even so, some clues still support the existence of the L11 phase, which suggests that the L11 phase is a stable, long-range ordered structure in Au-Pd bimetallic NPs. © 2010 American Chemical Society.
Avila, José; Razado, Ivy; Lorcy, Stéphane; Fleurier, Romain; Pichonat, Emmanuelle; Vignaud, Dominique; Wallart, Xavier; Asensio, María C.
2013-01-01
The ability to produce large, continuous and defect free films of graphene is presently a major challenge for multiple applications. Even though the scalability of graphene films is closely associated to a manifest polycrystalline character, only a few numbers of experiments have explored so far the electronic structure down to single graphene grains. Here we report a high resolution angle and lateral resolved photoelectron spectroscopy (nano-ARPES) study of one-atom thick graphene films on thin copper foils synthesized by chemical vapor deposition. Our results show the robustness of the Dirac relativistic-like electronic spectrum as a function of the size, shape and orientation of the single-crystal pristine grains in the graphene films investigated. Moreover, by mapping grain by grain the electronic dynamics of this unique Dirac system, we show that the single-grain gap-size is 80% smaller than the multi-grain gap recently reported by classical ARPES. PMID:23942471
Atomic structure of anthrax protective antigen pore elucidates toxin translocation.
Jiang, Jiansen; Pentelute, Bradley L; Collier, R John; Zhou, Z Hong
2015-05-28
Anthrax toxin, comprising protective antigen, lethal factor, and oedema factor, is the major virulence factor of Bacillus anthracis, an agent that causes high mortality in humans and animals. Protective antigen forms oligomeric prepores that undergo conversion to membrane-spanning pores by endosomal acidification, and these pores translocate the enzymes lethal factor and oedema factor into the cytosol of target cells. Protective antigen is not only a vaccine component and therapeutic target for anthrax infections but also an excellent model system for understanding the mechanism of protein translocation. On the basis of biochemical and electrophysiological results, researchers have proposed that a phi (Φ)-clamp composed of phenylalanine (Phe)427 residues of protective antigen catalyses protein translocation via a charge-state-dependent Brownian ratchet. Although atomic structures of protective antigen prepores are available, how protective antigen senses low pH, converts to active pore, and translocates lethal factor and oedema factor are not well defined without an atomic model of its pore. Here, by cryo-electron microscopy with direct electron counting, we determine the protective antigen pore structure at 2.9-Å resolution. The structure reveals the long-sought-after catalytic Φ-clamp and the membrane-spanning translocation channel, and supports the Brownian ratchet model for protein translocation. Comparisons of four structures reveal conformational changes in prepore to pore conversion that support a multi-step mechanism by which low pH is sensed and the membrane-spanning channel is formed.
Hyun-Kyung Chung; Per Jönsson; Alexander Kramida
2013-01-01
Atomic structure and transition probabilities are fundamental physical data required in many fields of science and technology. Atomic physics codes are freely available to other community users to generate atomic data for their interest, but the quality of these data is rarely verified. This special issue addresses estimation of uncertainties in atomic structure and transition probability calculations, and discusses methods and strategies to assess and ensure the quality of theoretical atomic...
Effects of Rotation and Relativistic Charge Flow on Pulsar Magnetospheric Structure
Muslimov, A G; Muslimov, Alex G.; Harding, Alice K.
2005-01-01
We propose an analytical 3-D model of the open field-line region of a neutron star (NS) magnetosphere. We construct an explicit analytic solution for arbitrary obliquity (angle between the rotation and magnetic axes) incorporating the effects of magnetospheric rotation, relativistic flow of charges (e.g. primary electron beam) along the open field lines, and E X B drift of these charges. Our solution employs the space-charge-limited longitudinal current calculated in the electrodynamic model of Muslimov & Tsygan (1992) and is valid up to very high altitudes nearly approaching the light cylinder. We assume that in the innermost magnetosphere, the NS magnetic field can be well represented by a static magnetic dipole configuration. At high altitudes the open magnetic field lines significantly deviate from those of a static dipole and tend to focus into a cylindrical bundle, swept back in the direction opposite to the rotation, and also bent towards the rotational equator. We briefly discuss some implications...
Relativistic Band Structure and Fermi Surface of PdTe2 by the LMTO Method
Jan, J. P.; Skriver, Hans Lomholt
1977-01-01
The energy bands of the trigonal layer compound PdTe2 have been calculated, using the relativistic linear muffin-tin orbitals method. The bandstructure is separated into three distinct regions with low-lying Te 5s bands, conduction bands formed by Pd 4d and Te 5p states, and high-lying bands formed...... by Pd 5p, Te 6s and Te 5d states. Density of states and joint density of states have been calculated from the bands determined over the appropriate irreducible zone. The Fermi surface consists of two closed sheets in band 11 and band 13, and sheets in band 12 connected to one another by tubes...
Structure of 55Ti and 49Ca from relativistic one-neutron knockout
Maierbeck, P; Krücken, R; Kröll, T; Alvarez-Pol, H; Aksouh, F; Aumann, T; Behr, K; Benjamim, E A; Benlliure, J; Bildstein, V; Böhmer, M; Boretzky, K; García-Borge, M J; Brünle, A; Bürger, A; Caamaño, M; Casarejos, E; Chatillon, A; Chulkov, L V; Cortina-Gil, D; Enders, J; Eppinger, K; Fästermann, T; Friese, J; Fabbietti, L; Gascón, M; Geissel, H; Gerl, J; Górska, M; Hansen, P G; Jonson, B; Kanungo, R; Kiselev, O; Kojouharov, I; Klimkiewicz, A; Kurtukian, T; Kurz, N; Larsson, K; Bleis, T Le; Mahata, K; Maier, L; Nilsson, T; Nociforo, C; Nyman, G; Pascual-Izarra, C; Perea, A; Pérez, D; Prochazka, A; Rodriguez-Tajes, C; Rossi, D; Schaffner, H; Schrieder, G; Schwertel, S; Simon, H; Sitár, B; Stanoiu, M; Sümmerer, K; Tengblad, O; Weick, H; Winkler, S; Brown, B A; Otsuka, T; Tostevin, J; Rae, W D M
2008-01-01
Results are presented from a one-neutron knockout reaction at relativistic energies on 50Ca and 56Ti using the GSI FRS as a two-stage magnetic spectrometer and the Miniball array for gamma-ray detection. Inclusive and exclusive longitudinal momentum distributions and cross-sections were measured enabling the determination of the orbital angular momentum of the populated states. First-time observation of the 3.35(15) MeV nu f7/2-hole state in 49Ca and the 955(6) keV nu p3/2-hole state in 55Ti is reported. The measured data clearly indicates that the ground state of 55Ti is a 1/2- state, in agreement with shell-model calculations using the GXPF1A interaction that predict a sizable N=34 gap in 54Ca.
Wen, D; Wang, X; Ai, B; Liu, G; Dong, D; Liu, L; Wen, De-hua; Chen, Wei; Wang, Xian-ju; Ai, Bao-quan; Liu, Guo-tao; Dong, Dong-qiao; Liu, Liang-gang
2003-01-01
The influence of the rotation on the total masses and radii of the neutron stars are calculated by the Hartle's slow rotation formalism, while the equation of state is considered in a relativistic $\\sigma-\\omega$ model. Comparing with the observation, the calculating result shows that the double neutron star binaries are more like hyperon stars and the neutron stars of X-ray binaries are more like traditional neutron stars. As the changes of the mass and radius to a real neutron star caused by the rotation are very small comparing with the total mass and radius, one can see that Hartle's approximate method is rational to deal with the rotating neutron stars. If three property values: mass, radius and period are observed to the same neutron star, then the EOS of this neutron star could be decided entirely.
Gabriel, G. J.
1980-01-01
A new theorem on a class of four-dimensional skew-symmetric tensors is demonstrated. Coupled with the relativistic covariant form of Maxwell's equations, this theorem consolidates the classifications of guided waves by combining the three types - TE, TM, TEM - under a uniform condition applied to the generating four-potential which is Lorentz invariant. Each type corresponds to a potential of which a pair of the four components vanishes in a particular frame. Through appropriate normalization conditions, the resulting time-domain equations for the field amplitudes are readily reduced to modified telegraphist equations, which in turn lead to distributed network representations for each of the three types. The ambiguity of distributed network formalisms in general is elucidated and the concept of network parameter densities such as traditionally employed in TEM transmission line theory is questioned.
Roy, Sourav; Majumder, Sonjoy
2014-01-01
Hyperfine constants and anomalies of ground as well as few low lying excited states of $^{113,115,117}$In III are studied with highly correlated relativistic coupled-cluster theory. The ground state hyperfine splitting of $^{115}$In III is estimated to be 106.8 GHz. A shift of almost 1.9 GHz of the above frequency has been calculated due to modified nuclear dipole moment. This splitting result shows its applicability as communication band and frequency standards at $10^{-11}$ sec. Correlations study of hyperfine constants indicates a few distinct features of many-body effects in the wave-functions in and near the nuclear region of this ion. Astrophysically important forbidden transition amplitudes are estimated for the first time in the literature to our knowledge. The calculated oscillator strengths of few allowed transitions are compared with recent experimental and theoretical results wherever available.
Relativistic atomic beam spectroscopy II
NONE
1991-12-31
We are requesting support for a postdoctoral person to participate in H{sup -} studies at Los Alamos. In addition, we are requesting funding for a state-of-the-art YAG laser system that would allow us to obtain data at three times our present rate with improved beam quality.
Czarnota, M.; Banaś, D; Berset, Michel; Chmielewska, D; Dousse, Jean-Claude; Hoszowska, Joanna; Maillard, Yves-Patrick; Mauron, Olivier; Pajek, M.; Polasik, M.; Raboud, Pierre-Alexandre; Rzadkiewicz, J.; Słabkowska, K.; Sujkowski, Z.
2014-01-01
A detailed investigation of the Lα1,2 (L3→M4,5) and Lβ1 (L2→M4) x-ray satellite and hypersatellite structures in zirconium, molybdenum, and palladium atoms multiply ionized by impact with 278.6-MeV oxygen ions is reported. The x-ray spectra were measured with a high-resolution von Hamos bent crystal spectrometer. For the interpretation of the complex spectral features, relativistic multiconfiguration Dirac-Fock calculations were performed for all multivacancy configurations expected to contri...
Ordering of carbon atoms in boron carbide structure
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.
Atomic-resolution structures of prion AGAAAAGA amyloid fibrils
Zhang, Jiapu
2011-01-01
To the best of the author's knowledge, there is little structural data available on the AGAAAAGA palindrome in the hydrophobic region (113-120) of prion proteins due to the unstable, noncrystalline and insoluble nature of the amyloid fibril, although many experimental studies have shown that this region has amyloid fibril forming properties and plays an important role in prion diseases. In view of this, the present study is devoted to address this problem from computational approaches such as local optimization steepest descent, conjugate gradient, discrete gradient and Newton methods, global optimization simulated annealing and genetic algorithms, canonical dual optimization theory, and structural bioinformatics. The optimal atomic-resolution structures of prion AGAAAAGA amyloid fibils reported in this Chapter have a value to the scientific community in its drive to find treatments for prion diseases or at least be useful for the goals of medicinal chemistry.
Atomic structure and electronic states of extended defects in silicon
Riedel, F; Schröter, W
2002-01-01
Defects in silicon like dislocations, grain boundaries, silicide precipitates, etc. are spatially extended and associated with a large number of electronic states in the band gap. Our knowledge on the relation between atomic structure and electronic states of these extended defects presently starts to grow by applying high-resolution electron microscopy (HRTEM) and deep level transient spectroscopy (DLTS) in combination with numerical simulations. While by means of HRTEM details of structure can be studied, DLTS has been shown to allow for a classification of extended defect states into bandlike and localized. Moreover, this method opens the perspective to distinguish between trap-like and recombination-like electrical activity. In this paper, we emphasize the particular role of nickel and copper silicide precipitates, since in their cases structural features could be successfully related to specific DLTS line characteristics. Rapid quenching from high diffusion temperatures prevents decoration of platelet-sh...
Editorial . Quantum fluctuations and coherence in optical and atomic structures
Eschner, Jürgen; Gatti, Alessandra; Maître, Agnès; Morigi, Giovanna
2003-03-01
From simple interference fringes, over molecular wave packets, to nonlinear optical patterns - the fundamental interaction between light and matter leads to the formation of structures in many areas of atomic and optical physics. Sophisticated technology in experimental quantum optics, as well as modern computational tools available to theorists, have led to spectacular achievements in the investigation of quantum structures. This special issue is dedicated to recent developments in this area. It presents a selection of examples where quantum dynamics, fluctuations, and coherence generate structures in time or in space or where such structures are observed experimentally. The examples range from coherence phenomena in condensed matter, over atoms in optical structures, entanglement in light and matter, to quantum patterns in nonlinear optics and quantum imaging. The combination of such seemingly diverse subjects formed the basis of a successful European TMR network, "Quantum Structures" (visit http://cnqo.phys.strath.ac.uk/~gianluca/QSTRUCT/). This special issue partly re.ects the results and collaborations of the network, going however well beyond its scope by including contributions from a global community and from many related topics which were not addressed directly in the network. The aim of this issue is to present side by side these di.erent topics, all of which are loosely summarized under quantum structures, to highlight their common aspects, their di.erences, and the progress which resulted from the mutual exchange of results, methods, and knowledge. To guide the reader, we have organized the articles into subsections which follow a rough division into structures in material systems and structures in optical .elds. Nevertheless, in the following introduction we point out connections between the contributions which go beyond these usual criteria, thus highlighting the truly interdisciplinary nature of quantum structures. Much of the progress in atom optics
Harko, T.; Mak, M. K.
2016-09-01
Obtaining exact solutions of the spherically symmetric general relativistic gravitational field equations describing the interior structure of an isotropic fluid sphere is a long standing problem in theoretical and mathematical physics. The usual approach to this problem consists mainly in the numerical investigation of the Tolman-Oppenheimer-Volkoff and of the mass continuity equations, which describes the hydrostatic stability of the dense stars. In the present paper we introduce an alternative approach for the study of the relativistic fluid sphere, based on the relativistic mass equation, obtained by eliminating the energy density in the Tolman-Oppenheimer-Volkoff equation. Despite its apparent complexity, the relativistic mass equation can be solved exactly by using a power series representation for the mass, and the Cauchy convolution for infinite power series. We obtain exact series solutions for general relativistic dense astrophysical objects described by the linear barotropic and the polytropic equations of state, respectively. For the polytropic case we obtain the exact power series solution corresponding to arbitrary values of the polytropic index n. The explicit form of the solution is presented for the polytropic index n=1, and for the indexes n=1/2 and n=1/5, respectively. The case of n=3 is also considered. In each case the exact power series solution is compared with the exact numerical solutions, which are reproduced by the power series solutions truncated to seven terms only. The power series representations of the geometric and physical properties of the linear barotropic and polytropic stars are also obtained.
Local atomic structures of single-component metallic glasses
Trady, Salma; Hasnaoui, Abdellatif; Mazroui, M.'hammed; Saadouni, Khalid
2016-10-01
In this study we examine the structural properties of single-component metallic glasses of aluminum. We use a molecular dynamics simulation based on semi-empirical many-body potential, derived from the embedded atom method (EAM). The radial distribution function (RDF), common neighbors analysis method (CNA), coordination number analysis (CN) and Voronoi tessellation are used to characterize the metal's local structure during the heating and cooling (quenching). The simulation results reveal that the melting temperature depends on the heating rate. In addition, atomic visualization shows that the structure of aluminum after fast quenching is in a glassy state, confirmed quantitatively by the splitting of the second peak of the radial distribution function, and by the appearance of icosahedral clusters observed via CNA technique. On the other hand, the Wendt-Abraham parameters are calculated to determine the glass transition temperature (Tg), which depends strongly on the cooling rate; it increases while the cooling rate increases. On the basis of CN analysis and Voronoi tessellation, we demonstrate that the transition from the Al liquid to glassy state is mainly due to the formation of distorted and perfect icosahedral clusters.
Relativistic tight-binding model: Application to Pt surfaces
Tchernatinsky, A.; Halley, J. W.
2011-05-01
We report a parametrization of a previous self-consistent tight-binding model, suitable for metals with a high atomic number in which nonscalar-relativistic effects are significant in the electron physics of condensed phases. The method is applied to platinum. The model is fitted to density functional theory band structures and cohesive energies and spectroscopic data on platinum atoms in five oxidation states, and is then shown without further parametrization to correctly reproduce several low index surface structures. We also predict reconstructions of some vicinal surfaces.
Direct observation of a long-lived single-atom catalyst chiseling atomic structures in graphene.
Wang, Wei Li; Santos, Elton J G; Jiang, Bin; Cubuk, Ekin Dogus; Ophus, Colin; Centeno, Alba; Pesquera, Amaia; Zurutuza, Amaia; Ciston, Jim; Westervelt, Robert; Kaxiras, Efthimios
2014-02-12
Fabricating stable functional devices at the atomic scale is an ultimate goal of nanotechnology. In biological processes, such high-precision operations are accomplished by enzymes. A counterpart molecular catalyst that binds to a solid-state substrate would be highly desirable. Here, we report the direct observation of single Si adatoms catalyzing the dissociation of carbon atoms from graphene in an aberration-corrected high-resolution transmission electron microscope (HRTEM). The single Si atom provides a catalytic wedge for energetic electrons to chisel off the graphene lattice, atom by atom, while the Si atom itself is not consumed. The products of the chiseling process are atomic-scale features including graphene pores and clean edges. Our experimental observations and first-principles calculations demonstrated the dynamics, stability, and selectivity of such a single-atom chisel, which opens up the possibility of fabricating certain stable molecular devices by precise modification of materials at the atomic scale.
Luciano, Rezzolla
2013-01-01
Relativistic hydrodynamics is a very successful theoretical framework to describe the dynamics of matter from scales as small as those of colliding elementary particles, up to the largest scales in the universe. This book provides an up-to-date, lively, and approachable introduction to the mathematical formalism, numerical techniques, and applications of relativistic hydrodynamics. The topic is typically covered either by very formal or by very phenomenological books, but is instead presented here in a form that will be appreciated both by students and researchers in the field. The topics covered in the book are the results of work carried out over the last 40 years, which can be found in rather technical research articles with dissimilar notations and styles. The book is not just a collection of scattered information, but a well-organized description of relativistic hydrodynamics, from the basic principles of statistical kinetic theory, down to the technical aspects of numerical methods devised for the solut...
Chaotic dynamics and fractal structures in experiments with cold atoms
Daza, Alvar; Georgeot, Bertrand; Guéry-Odelin, David; Wagemakers, Alexandre; Sanjuán, Miguel A. F.
2017-01-01
We use tools from nonlinear dynamics for the detailed analysis of cold-atom experiments. A powerful example is provided by the recent concept of basin entropy, which allows us to quantify the final-state unpredictability that results from the complexity of the phase-space geometry. We show here that this enables one to reliably infer the presence of fractal structures in phase space from direct measurements. We illustrate the method with numerical simulations in an experimental configuration made of two crossing laser guides that can be used as a matter-wave splitter.
Atomic structure prediction of nanostructures, clusters and surfaces
Ciobanu, Cristian V; Ho, Kai-Ming
2013-01-01
This work fills the gap for a comprehensive reference conveying the developments in global optimization of atomic structures using genetic algorithms. Over the last few decades, such algorithms based on mimicking the processes of natural evolution have made their way from computer science disciplines to solid states physics and chemistry, where they have demonstrated their versatility and predictive power for many materials. Following an introduction and historical perspective, the text moves on to provide an in-depth description of the algorithm before describing its applications to crystal s
Roy, Soumendra K; Jian, Tian; Lopez, Gary V; Li, Wei-Li; Su, Jing; Bross, David H; Peterson, Kirk A; Wang, Lai-Sheng; Li, Jun
2016-02-28
The observation of the gaseous UFO(-) anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO(-) is linear with an O-U-F structure and a (3)H4 spectral term derived from a U 7sσ(2)5fφ(1)5fδ(1) electron configuration, whereas the ground state of neutral UFO has a (4)H(7/2) spectral term with a U 7sσ(1)5fφ(1)5fδ(1) electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. The strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations.
Turkington, M. D.; Ballance, C. P.; Hibbert, A.; Ramsbottom, C. A.
2016-08-01
In this work we explore the validity of employing a modified version of the nonrelativistic structure code civ3 for heavy, highly charged systems, using Na-like tungsten as a simple benchmark. Consequently, we present radiative and subsequent collisional atomic data compared with corresponding results from a fully relativistic structure and collisional model. Our motivation for this line of study is to benchmark civ3 against the relativistic grasp0 structure code. This is an important study as civ3 wave functions in nonrelativistic R -matrix calculations are computationally less expensive than their Dirac counterparts. There are very few existing data for the W LXIV ion in the literature with which we can compare except for an incomplete set of energy levels available from the NIST database. The overall accuracy of the present results is thus determined by the comparison between the civ3 and grasp0 structure codes alongside collisional atomic data computed by the R -matrix Breit-Pauli and Dirac codes. It is found that the electron-impact collision strengths and effective collision strengths computed by these differing methods are in good general agreement for the majority of the transitions considered, across a broad range of electron temperatures.
Atomic Resolution Structure of Monomorphic Aβ42 Amyloid Fibrils.
Colvin, Michael T; Silvers, Robert; Ni, Qing Zhe; Can, Thach V; Sergeyev, Ivan; Rosay, Melanie; Donovan, Kevin J; Michael, Brian; Wall, Joseph; Linse, Sara; Griffin, Robert G
2016-08-03
Amyloid-β (Aβ) is a 39-42 residue protein produced by the cleavage of the amyloid precursor protein (APP), which subsequently aggregates to form cross-β amyloid fibrils that are a hallmark of Alzheimer's disease (AD). The most prominent forms of Aβ are Aβ1-40 and Aβ1-42, which differ by two amino acids (I and A) at the C-terminus. However, Aβ42 is more neurotoxic and essential to the etiology of AD. Here, we present an atomic resolution structure of a monomorphic form of AβM01-42 amyloid fibrils derived from over 500 (13)C-(13)C, (13)C-(15)N distance and backbone angle structural constraints obtained from high field magic angle spinning NMR spectra. The structure (PDB ID: 5KK3 ) shows that the fibril core consists of a dimer of Aβ42 molecules, each containing four β-strands in a S-shaped amyloid fold, and arranged in a manner that generates two hydrophobic cores that are capped at the end of the chain by a salt bridge. The outer surface of the monomers presents hydrophilic side chains to the solvent. The interface between the monomers of the dimer shows clear contacts between M35 of one molecule and L17 and Q15 of the second. Intermolecular (13)C-(15)N constraints demonstrate that the amyloid fibrils are parallel in register. The RMSD of the backbone structure (Q15-A42) is 0.71 ± 0.12 Å and of all heavy atoms is 1.07 ± 0.08 Å. The structure provides a point of departure for the design of drugs that bind to the fibril surface and therefore interfere with secondary nucleation and for other therapeutic approaches to mitigate Aβ42 aggregation.
Atomic structure of amorphous shear bands in boron carbide.
Reddy, K Madhav; Liu, P; Hirata, A; Fujita, T; Chen, M W
2013-01-01
Amorphous shear bands are the main deformation and failure mode of super-hard boron carbide subjected to shock loading and high pressures at room temperature. Nevertheless, the formation mechanisms of the amorphous shear bands remain a long-standing scientific curiosity mainly because of the lack of experimental structure information of the disordered shear bands, comprising light elements of carbon and boron only. Here we report the atomic structure of the amorphous shear bands in boron carbide characterized by state-of-the-art aberration-corrected transmission electron microscopy. Distorted icosahedra, displaced from the crystalline matrix, were observed in nano-sized amorphous bands that produce dislocation-like local shear strains. These experimental results provide direct experimental evidence that the formation of amorphous shear bands in boron carbide results from the disassembly of the icosahedra, driven by shear stresses.
Atomic scale modelling of hexagonal structured metallic fission product alloys.
Middleburgh, S C; King, D M; Lumpkin, G R
2015-04-01
Noble metal particles in the Mo-Pd-Rh-Ru-Tc system have been simulated on the atomic scale using density functional theory techniques for the first time. The composition and behaviour of the epsilon phases are consistent with high-entropy alloys (or multi-principal component alloys)-making the epsilon phase the only hexagonally close packed high-entropy alloy currently described. Configurational entropy effects were considered to predict the stability of the alloys with increasing temperatures. The variation of Mo content was modelled to understand the change in alloy structure and behaviour with fuel burnup (Mo molar content decreases in these alloys as burnup increases). The predicted structures compare extremely well with experimentally ascertained values. Vacancy formation energies and the behaviour of extrinsic defects (including iodine and xenon) in the epsilon phase were also investigated to further understand the impact that the metallic precipitates have on fuel performance.
Haba, Z
2009-02-01
We discuss relativistic diffusion in proper time in the approach of Schay (Ph.D. thesis, Princeton University, Princeton, NJ, 1961) and Dudley [Ark. Mat. 6, 241 (1965)]. We derive (Langevin) stochastic differential equations in various coordinates. We show that in some coordinates the stochastic differential equations become linear. We obtain momentum probability distribution in an explicit form. We discuss a relativistic particle diffusing in an external electromagnetic field. We solve the Langevin equations in the case of parallel electric and magnetic fields. We derive a kinetic equation for the evolution of the probability distribution. We discuss drag terms leading to an equilibrium distribution. The relativistic analog of the Ornstein-Uhlenbeck process is not unique. We show that if the drag comes from a diffusion approximation to the master equation then its form is strongly restricted. The drag leading to the Tsallis equilibrium distribution satisfies this restriction whereas the one of the Jüttner distribution does not. We show that any function of the relativistic energy can be the equilibrium distribution for a particle in a static electric field. A preliminary study of the time evolution with friction is presented. It is shown that the problem is equivalent to quantum mechanics of a particle moving on a hyperboloid with a potential determined by the drag. A relation to diffusions appearing in heavy ion collisions is briefly discussed.
Sahoo, Raghunath
2016-01-01
This lecture note covers Relativistic Kinematics, which is very useful for the beginners in the field of high-energy physics. A very practical approach has been taken, which answers "why and how" of the kinematics useful for students working in the related areas.
Magnetic Dissipation in Relativistic Jets
Yosuke Mizuno
2016-10-01
Full Text Available The most promising mechanisms for producing and accelerating relativistic jets, and maintaining collimated structure of relativistic jets involve magnetohydrodynamical (MHD processes. We have investigated the magnetic dissipation mechanism in relativistic jets via relativistic MHD simulations. We found that the relativistic jets involving a helical magnetic field are unstable for the current-driven kink instability, which leads to helically distorted structure in relativistic jets. We identified the regions of high current density in filamentary current sheets, indicative of magnetic reconnection, which are associated to the kink unstable regions and correlated to the converted regions of magnetic to kinetic energies of the jets. We also found that an over-pressured relativistic jet leads to the generation of a series of stationary recollimation shocks and rarefaction structures by the nonlinear interaction of shocks and rarefaction waves. The differences in the recollimation shock structure due to the difference of the magnetic field topologies and strengths may be observable through mm-VLBI observations and space-VLBI mission.
Per Jönsson; Hyun-Kyung Chung
2013-01-01
There exist several codes in the atomic physics community to generate atomic structure and transition probabilities freely and readily distributed to researchers outside atomic physics community, in plasma, astrophysical or nuclear physics communities. Users take these atomic physics codes to generate the necessary atomic data or modify the codes for their own applications. However, there has been very little effort to validate and verify the data sets generated by non-expert users. [...
Photonic Band Gap Structures with Periodically Arranged Atoms in a Two-Dimensional Photonic Crystal
LI Zhi-Yu; CHEN Fang; ZHOU Jian-Ying
2005-01-01
@@ Linear transmission, reflection and absorption spectra for a new two-dimensional photonic crystal with periodically arranged resonant atoms are examined. Numerical results show that a twin-gap structure with forbidden bands displaced from a non-doped bandgap structure can be produced as a result of atomic polarization. The absorption spectrum is also significantly altered compared to the single atom entity.
Embedded atom study of dislocation core structure in Fe
Farkas, D.; Rodriguez, P.L. (Virginia Polytechnic Inst. and State Univ., Blacksburg, VA (United States). Dept. of Materials Science and Engineering Centro Atomico Bariloche (Argentina))
1994-04-01
The relaxed atomistic structure of dislocation cores in body centered cubic metals was investigated many years ago, using pair potentials. These studies are now classic and have been the basis for understanding mechanical behavior of these materials. They constitute the classic example of the importance of non-elastic core effect for the dislocations responsible for deformation, as described in several reviews written on the subject. Volume-dependent interatomic potentials were introduced in 1984. Despite the importance of the results obtained with pair potentials, no calculation of dislocation cores in pure bcc metals using volume-dependent interatomic potentials has yet been performed. The purpose of the present investigation is to compute the structures of 1/2[111] screw dislocation cores Fe. The objective is to compare these results with the structures obtained with pair potentials. The computation of Peierls stresses with pair potentials usually gives an overestimate of the actual Peierls stress. In the present work, they also use an improved boundary condition technique for the simulation of the dislocation cores can give more accurate Peierls stresses using manageable atomic block sizes. They also use a more recent graphical method for the representation of the core structures to obtain the information on the core structures and their relationship to the various crystallographic planes in the material and to analyze the shape of core in relation with the possible glide planes of the dislocation.
Strong-field relativistic processes in highly charged ions
Postavaru, Octavian
2010-12-08
In this thesis we investigate strong-field relativistic processes in highly charged ions. In the first part, we study resonance fluorescence of laser-driven highly charged ions in the relativistic regime by solving the time-dependent master equation in a multi-level model. Our ab initio approach based on the Dirac equation allows for investigating highly relativistic ions, and, consequently, provides a sensitive means to test correlated relativistic dynamics, bound-state quantum electrodynamic phenomena and nuclear effects by applying coherent light with x-ray frequencies. Atomic dipole or multipole moments may be determined to unprecedented accuracy by measuring the interference-narrowed fluorescence spectrum. Furthermore, we investigate the level structure of heavy hydrogenlike ions in laser beams. Interaction with the light field leads to dynamic shifts of the electronic energy levels, which is relevant for spectroscopic experiments. We apply a fully relativistic description of the electronic states by means of the Dirac equation. Our formalism goes beyond the dipole approximation and takes into account non-dipole effects of retardation and interaction with the magnetic field components of the laser beam. We predicted cross sections for the inter-shell trielectronic recombination (TR) and quadruelectronic recombination processes which have been experimentally confirmed in electron beam ion trap measurements, mainly for C-like ions, of Ar, Fe and Kr. For Kr{sup 30}+, inter-shell TR contributions of nearly 6% to the total resonant photorecombination rate were found. (orig.)
Mondragon-Suarez, J. H.; Sandoval-Villalbazo, A.; Garcia-Perciante, A. L.
2013-09-01
The problem of structure formation in relativistic dissipative fluids was analyzed in a previous work within Eckart's framework, in which the heat flux is coupled to the hydrodynamic acceleration, additional to the usual temperature gradient term. It was shown that in such case, the pathological behavior of fluctuations leads to the disappearance of the gravitational instability responsible for structure formation (Mondragon-Suarez and Sandoval-Villalbazo in Gen Relativ Gravit 44:139-145, 2012). In the present work the problem is revisited using a constitutive equation derived from relativistic kinetic theory. This new relation, in which the heat flux is not coupled to the hydrodynamic acceleration, leads to a consistent first order in the gradients formalism. In this case the gravitational instability remains, and only relativistic corrections to the Jeans wave number are obtained. In the calculation here shown the non-relativistic limit is recovered, opposite to what happens in Eckart's case (Hiscock and Lindblom in Phys Rev D 31:725-733, 1985).
The Atomic scale structure of liquid metal-electrolyte interfaces
Murphy, B. M.; Festersen, S.; Magnussen, O. M.
2016-07-01
Electrochemical interfaces between immiscible liquids have lately received renewed interest, both for gaining fundamental insight as well as for applications in nanomaterial synthesis. In this feature article we demonstrate that the atomic scale structure of these previously inaccessible interfaces nowadays can be explored by in situ synchrotron based X-ray scattering techniques. Exemplary studies of a prototypical electrochemical system - a liquid mercury electrode in pure NaCl solution - reveal that the liquid metal is terminated by a well-defined atomic layer. This layering decays on length scales of 0.5 nm into the Hg bulk and displays a potential and temperature dependent behaviour that can be explained by electrocapillary effects and contributions of the electronic charge distribution on the electrode. In similar studies of nanomaterial growth, performed for the electrochemical deposition of PbFBr, a complex nucleation and growth behaviour is found, involving a crystalline precursor layer prior to the 3D crystal growth. Operando X-ray scattering measurements provide detailed data on the processes of nanoscale film formation.
Electronic Structure of Helium Atom in a Quantum Dot
Saha, Jayanta K.; Bhattacharyya, S.; Mukherjee, T. K.
2016-03-01
Bound and resonance states of helium atom have been investigated inside a quantum dot by using explicitly correlated Hylleraas type basis set within the framework of stabilization method. To be specific, precise energy eigenvalues of bound 1sns (1Se) (n = 1-6) states and the resonance parameters i.e. positions and widths of 1Se states due to 2sns (n = 2-5) and 2pnp (n = 2-5) configurations of confined helium below N = 2 ionization threshold of He+ have been estimated. The two-parameter (Depth and Width) finite oscillator potential is used to represent the confining potential due to the quantum dot. It has been explicitly demonstrated that the electronic structural properties become sensitive functions of the dot size. It is observed from the calculations of ionization potential that the stability of an impurity ion within a quantum dot may be manipulated by varying the confinement parameters. A possibility of controlling the autoionization lifetime of doubly excited states of two-electron ions by tuning the width of the quantum cavity is also discussed here. TKM Gratefully Acknowledges Financial Support under Grant No. 37(3)/14/27/2014-BRNS from the Department of Atomic Energy, BRNS, Government of India. SB Acknowledges Financial Support under Grant No. PSW-160/14-15(ERO) from University Grants Commission, Government of India
An atomic force microscopy investigation of cyanophage structure.
Kuznetsov, Yurii G; Chang, Sheng-Chieh; Credaroli, Arielle; Martiny, Jennifer; McPherson, Alexander
2012-12-01
Marine viruses have only relatively recently come to the attention of molecular biologists, and the extraordinary diversity of potential host organisms suggests a new wealth of genetic and structural forms. A promising technology for characterizing and describing the viruses structurally is atomic force microscopy (AFM). We provide examples here of some of the different architectures and novel structural features that emerge from even a very limited investigation, one focused on cyanophages, viruses that infect cyanobacteria (blue-green algae). These were isolated by phage selection of viruses collected from California coastal waters. We present AFM images of tailed, spherical, filamentous, rod shaped viruses, and others of eccentric form. Among the tailed phages numerous myoviruses were observed, some having long tail fibers, some other none, and some having no visible baseplate. Syphoviruses and a podovirus were also seen. We also describe a unique structural features found on some tailed marine phages that appear to have no terrestrial homolog. These are long, 450 nm, complex helical tail fibers terminating in a unique pattern of 3+1 globular units made up of about 20 small proteins.
Atomic structures of Zr-based metallic glasses
2008-01-01
The atomic structures of Zr-Ni and Zr-Ti-Al-Cu-Ni metallic glasses were investigated by using classical molecular dynamic (MD),reverse Monte Carlo (RMC),ab initio MD (AIMD) simulations and high resolution transmission electron microscopy (HRTEM) techniques. We focused on the short-range order (SRO) and medium-range order (MRO) in the glassy structure. It is shown that there are icosahedral,FCC-and BCC-type SROs in the Zr-based metallic glasses. A structural model,characterized by imperfect ordered packing (IOP),was proposed based on the MD simulation and confirmed by the HRTEM observation. Furthermore,the evolution from IOP to nanocrystal during the crystallization of metallic glasses was also ex-plored. It is found that the growth from IOP to nanocrystal proceeds through three distinct stages: the formation of quasi-ordered structure with one-dimensional (1D) periodicity,then 2D periodicity,and finally the formation of 3D nanocrystals. It is also noted that these three growth steps are crosslinked.
Atomic structures of Zr-based metallic glasses
HUI XiDong; LIU Xiongdun; GAO Rui; HOU HuaiYu; FANG HuaZhi; LIU ZiKui; CHEN GuoLiang
2008-01-01
The atomic structures of Zr-Ni and Zr-Ti-Al-Cu-Ni metallic glasses were investigated by using classical molecular dynamic (MD), reverse Monte Carlo (RMC), ab initio MD (AIMD) simulations and high resolution transmission electron microscopy (HRTEM) techniques. We focused on the short-range order (SRO) and medium-range order (MRO) in the glassy structure. It is shown that there are icosahedral, FCC- and BCC-type SROs in the Zr-based metallic glasses. A structural model, characterized by imperfect ordered packing (IOP), was proposed based on the MD simulation and confirmed by the HRTEM observation. Furthermore, the evolution from lOP to nanocrystal during the crystallization of metallic glasses was also ex-plored. It is found that the growth from IOP to nanocrystal proceeds through three distinct stages: the formation of quasi-ordered structure with one-dimensional (1 D) periodicity, then 2D periodicity, and finally the formation of 3D nanocrystals. It is also noted that these three growth steps are crosslinked.
Atomic and electronic structure of surfaces theoretical foundations
Lannoo, Michel
1991-01-01
Surfaces and interfaces play an increasingly important role in today's solid state devices. In this book the reader is introduced, in a didactic manner, to the essential theoretical aspects of the atomic and electronic structure of surfaces and interfaces. The book does not pretend to give a complete overview of contemporary problems and methods. Instead, the authors strive to provide simple but qualitatively useful arguments that apply to a wide variety of cases. The emphasis of the book is on semiconductor surfaces and interfaces but it also includes a thorough treatment of transition metals, a general discussion of phonon dispersion curves, and examples of large computational calculations. The exercises accompanying every chapter will be of great benefit to the student.
Siretanu, Igor; van den Ende, Dirk; Mugele, Frieder
2016-04-01
Atomic scale details of surface structure play a crucial role for solid-liquid interfaces. While macroscopic characterization techniques provide averaged information about bulk and interfaces, high resolution real space imaging reveals unique insights into the role of defects that are believed to dominate many aspects of surface chemistry and physics. Here, we use high resolution dynamic Atomic Force Microscopy (AFM) to visualize and characterize in ambient water the morphology and atomic scale structure of a variety of nanoparticles of common clay minerals adsorbed to flat solid surfaces. Atomically resolved images of the (001) basal planes are obtained on all materials investigated, namely gibbsite, kaolinite, illite, and Na-montmorillonite of both natural and synthetic origin. Next to regions of perfect crystallinity, we routinely observe extended regions of various types of defects on the surfaces, including vacancies of one or few atoms, vacancy islands, atomic steps, apparently disordered regions, as well as strongly adsorbed seemingly organic and inorganic species. While their exact nature is frequently difficult to identify, our observations clearly highlight the ubiquity of such defects and their relevance for the overall physical and chemical properties of clay nanoparticle-water interfaces.Atomic scale details of surface structure play a crucial role for solid-liquid interfaces. While macroscopic characterization techniques provide averaged information about bulk and interfaces, high resolution real space imaging reveals unique insights into the role of defects that are believed to dominate many aspects of surface chemistry and physics. Here, we use high resolution dynamic Atomic Force Microscopy (AFM) to visualize and characterize in ambient water the morphology and atomic scale structure of a variety of nanoparticles of common clay minerals adsorbed to flat solid surfaces. Atomically resolved images of the (001) basal planes are obtained on all
Heyrovska, Raji
2008-01-01
It has been shown recently that chemical bond lengths, in general, like those in the components of nucleic acids, caffeine related compounds, all essential amino acids, methane, benzene, graphene and fullerene are sums of the radii of adjacent atoms constituting the bond. Earlier, the crystal ionic distances in all alkali halides and lengths of many partially ionic bonds were also accounted for by the additivity of ionic as well as covalent radii. Here, the atomic structures of riboflavin and its reduced form are presented based on the additivity of the same set of atomic radii as for other biological molecules.
Numerical Relativistic Quantum Optics
2013-11-08
µm and a = 1. The condition for an atomic spectrum to be non-relativistic is Z α−1 ≈ 137, as follows from elementary Dirac theory. One concludes that...peculiar result that B0 = 1 TG is a weak field. At present, such fields are observed only in connection with astrophysical phenomena [14]. The highest...pulsars. The Astrophysical Journal, 541:367–373, Sep 2000. [15] M. Tatarakis, I. Watts, F.N. Beg, E.L. Clark, A.E. Dangor, A. Gopal, M.G. Haines, P.A
Hakim, Rémi
1994-01-01
Il existe à l'heure actuelle un certain nombre de théories relativistes de la gravitation compatibles avec l'expérience et l'observation. Toutefois, la relativité générale d'Einstein fut historiquement la première à fournir des résultats théoriques corrects en accord précis avec les faits.
On the atomic structure of cocaine in solution.
Johnston, Andrew J; Busch, Sebastian; Pardo, Luis Carlos; Callear, Samantha K; Biggin, Philip C; McLain, Sylvia E
2016-01-14
Cocaine is an amphiphilic drug which has the ability to cross the blood-brain barrier (BBB). Here, a combination of neutron diffraction and computation has been used to investigate the atomic scale structure of cocaine in aqueous solutions. Both the observed conformation and hydration of cocaine appear to contribute to its ability to cross hydrophobic layers afforded by the BBB, as the average conformation yields a structure which might allow cocaine to shield its hydrophilic regions from a lipophilic environment. Specifically, the carbonyl oxygens and amine group on cocaine, on average, form ∼5 bonds with the water molecules in the surrounding solvent, and the top 30% of water molecules within 4 Å of cocaine are localized in the cavity formed by an internal hydrogen bond within the cocaine molecule. This water mediated internal hydrogen bonding suggests a mechanism of interaction between cocaine and the BBB that negates the need for deprotonation prior to interaction with the lipophilic portions of this barrier. This finding also has important implications for understanding how neurologically active molecules are able to interact with both the blood stream and BBB and emphasizes the use of structural measurements in solution in order to understand important biological function.
Azadegan, B.
2013-03-01
The presented Mathematica code is an efficient tool for simulation of planar channeling radiation spectra of relativistic electrons channeled along major crystallographic planes of a diamond-structure single crystal. The program is based on the quantum theory of channeling radiation which has been successfully applied to study planar channeling at electron energies between 10 and 100 MeV. Continuum potentials for different planes of diamond, silicon and germanium single crystals are calculated using the Doyle-Turner approximation to the atomic scattering factor and taking thermal vibrations of the crystal atoms into account. Numerical methods are applied to solve the one-dimensional Schrödinger equation. The code is designed to calculate the electron wave functions, transverse electron states in the planar continuum potential, transition energies, line widths of channeling radiation and depth dependencies of the population of quantum states. Finally the spectral distribution of spontaneously emitted channeling radiation is obtained. The simulation of radiation spectra considerably facilitates the interpretation of experimental data. Catalog identifier: AEOH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 446 No. of bytes in distributed program, including test data, etc.: 209805 Distribution format: tar.gz Programming language: Mathematica. Computer: Platforms on which Mathematica is available. Operating system: Operating systems on which Mathematica is available. RAM: 1 MB Classification: 7.10. Nature of problem: Planar channeling radiation is emitted by relativistic charged particles during traversing a single crystal in direction parallel to a crystallographic plane. Channeling is modeled as the motion
Abdelmadjid Maireche
2016-01-01
A novel study for the exact solvability of relativistic quantum spectrum systems for extended Cornell potential is discussed used both Boopp’s shift method and standard perturbation theory in non-commutativity three dimensional real space (NC-3DS), furthermore the exact corrections for the spectrum of studied potential was depended on infinitesimal parameter and a new discreet quantum numbers and we have also found the corresponding noncommutative Hamiltonian.
Whitford, Paul C; Noel, Jeffrey K; Gosavi, Shachi; Schug, Alexander; Sanbonmatsu, Kevin Y; Onuchic, José N
2009-05-01
Protein dynamics take place on many time and length scales. Coarse-grained structure-based (Go) models utilize the funneled energy landscape theory of protein folding to provide an understanding of both long time and long length scale dynamics. All-atom empirical forcefields with explicit solvent can elucidate our understanding of short time dynamics with high energetic and structural resolution. Thus, structure-based models with atomic details included can be used to bridge our understanding between these two approaches. We report on the robustness of folding mechanisms in one such all-atom model. Results for the B domain of Protein A, the SH3 domain of C-Src Kinase, and Chymotrypsin Inhibitor 2 are reported. The interplay between side chain packing and backbone folding is explored. We also compare this model to a C(alpha) structure-based model and an all-atom empirical forcefield. Key findings include: (1) backbone collapse is accompanied by partial side chain packing in a cooperative transition and residual side chain packing occurs gradually with decreasing temperature, (2) folding mechanisms are robust to variations of the energetic parameters, (3) protein folding free-energy barriers can be manipulated through parametric modifications, (4) the global folding mechanisms in a C(alpha) model and the all-atom model agree, although differences can be attributed to energetic heterogeneity in the all-atom model, and (5) proline residues have significant effects on folding mechanisms, independent of isomerization effects. Because this structure-based model has atomic resolution, this work lays the foundation for future studies to probe the contributions of specific energetic factors on protein folding and function.
Tomaschitz, R
1991-01-01
Keywords: Robertson-Walker cosmology, relativistic chaos, mixing, Bernoulli property, time evolution, quantum fields, quantum chaos, bound states, energy functional, hyperbolic manifold, deformation space, Kleinian group, limit set, Hausdorff dimension, convex hull.
A near atomic structure of the active human apoptosome
Cheng, Tat Cheung; Hong, Chuan; Akey, Ildikó V; Yuan, Shujun; Akey, Christopher W
2016-01-01
In response to cell death signals, an active apoptosome is assembled from Apaf-1 and procaspase-9 (pc-9). Here we report a near atomic structure of the active human apoptosome determined by cryo-electron microscopy. The resulting model gives insights into cytochrome c binding, nucleotide exchange and conformational changes that drive assembly. During activation an acentric disk is formed on the central hub of the apoptosome. This disk contains four Apaf-1/pc-9 CARD pairs arranged in a shallow spiral with the fourth pc-9 CARD at lower occupancy. On average, Apaf-1 CARDs recruit 3 to 5 pc-9 molecules to the apoptosome and one catalytic domain may be parked on the hub, when an odd number of zymogens are bound. This suggests a stoichiometry of one or at most, two pc-9 dimers per active apoptosome. Thus, our structure provides a molecular framework to understand the role of the apoptosome in programmed cell death and disease. DOI: http://dx.doi.org/10.7554/eLife.17755.001
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.
The Dependence of All-Atom Statistical Potentials on Structural Training Database
Zhang, Chi; Liu, Song; Zhou, Hongyi; Zhou, Yaoqi
2004-01-01
An accurate statistical energy function that is suitable for the prediction of protein structures of all classes should be independent of the structural database used for energy extraction. Here, two high-resolution, low-sequence-identity structural databases of 333 α-proteins and 271 β-proteins were built for examining the database dependence of three all-atom statistical energy functions. They are RAPDF (residue-specific all-atom conditional probability discriminatory function), atomic KBP ...
Siretanu, Igor; van den Ende, Dirk; Mugele, Frieder
2016-04-21
Atomic scale details of surface structure play a crucial role for solid-liquid interfaces. While macroscopic characterization techniques provide averaged information about bulk and interfaces, high resolution real space imaging reveals unique insights into the role of defects that are believed to dominate many aspects of surface chemistry and physics. Here, we use high resolution dynamic Atomic Force Microscopy (AFM) to visualize and characterize in ambient water the morphology and atomic scale structure of a variety of nanoparticles of common clay minerals adsorbed to flat solid surfaces. Atomically resolved images of the (001) basal planes are obtained on all materials investigated, namely gibbsite, kaolinite, illite, and Na-montmorillonite of both natural and synthetic origin. Next to regions of perfect crystallinity, we routinely observe extended regions of various types of defects on the surfaces, including vacancies of one or few atoms, vacancy islands, atomic steps, apparently disordered regions, as well as strongly adsorbed seemingly organic and inorganic species. While their exact nature is frequently difficult to identify, our observations clearly highlight the ubiquity of such defects and their relevance for the overall physical and chemical properties of clay nanoparticle-water interfaces.
Misochko, Eugenii Ya; Akimov, Alexander V; Belov, Vasilii A; Tyurin, Daniil A; Bubnov, Vyacheslav P; Kareev, Ivan E; Yagubskii, Eduard B
2010-08-21
The EPR spectrum of the Y@C(82) molecules isolated in solid argon matrix was recorded for the first time at a temperature of 5 K. The isotropic hyperfine coupling constant (hfcc) A(iso) = 0.12 +/- 0.02 mT on the nucleus (89)Y as derived from the EPR spectrum is found in more than two times greater than that obtained in previous EPR measurements in liquid solutions. Comparison of the measured hfcc on a metal atom with that predicted by density-functional theory calculations (PBE/L22) indicate that relativistic method provides good agreement between experiment in solid argon and theory. Analysis of the DFT calculated dipole-dipole hf-interaction tensor and electron spin distribution in the endometallofullerenes with encaged group 3 metal atoms Sc, Y and La has been performed. It shows that spin density on the scandium atom represents the Sc d(yz) orbital lying in the symmetry plane of the C(2v) fullerene isomer and interacting with two carbon atoms located in the para-position on the fullerene hexagon. In contrast, the configuration of electron spin density on the heavier atoms, Y and La, is associated with the hybridized orbital formed by interaction of the metal d(yz) and p(y) electronic orbitals.
Pawlak, Remy; Klinovaja, Jelena; Meier, Tobias; Kawai, Shigeki; Glatzel, Thilo; Loss, Daniel; Meyer, Ernst
2015-01-01
Motivated by the striking promise of quantum computation, Majorana bound states (MBSs) in solid-state systems have attracted wide attention in recent years. In particular, the wavefunction localization of MBSs is a key feature and crucial for their future implementation as qubits. Here, we investigate the spatial and electronic characteristics of topological superconducting chains of iron atoms on the surface of Pb(110) by combining scanning tunneling microscopy (STM) and atomic force microscopy (AFM). We demonstrate that the Fe chains are mono-atomic, structured in a linear fashion, and exhibit zero-bias conductance peaks at their ends which we interprete as signature for a Majorana bound state. Spatially resolved conductance maps of the atomic chains reveal that the MBSs are well localized at the chain ends (below 25 nm), with two localization lengths as predicted by theory. Our observation lends strong support to use MBSs in Fe chains as qubits for quantum computing devices.
Chen, Zaigao; Wang, Jianguo; Wang, Yue
2015-01-01
This letter optimizes synchronously 18 parameters of a relativistic backward wave oscillator with non-uniform slow wave structure (SWS) and a resonant reflector by using the parallel genetic algorithms and particle-in-cell simulation. The optimization results show that the generation efficiency of microwave from the electron beam has increased 32% compared to that of the original device. After optimization, the electromagnetic mode propagating in the resonant changes from the original TM020 mode of reflector to higher-order TM021 mode, which has a high reflection coefficient in a broader frequency range than that of the former. The modulation of current inside the optimized device is much deeper than that in the original one. The product of the electric field and current is defined. Observing this product, it is found that the interaction of the electron beam with the electromagnetic wave in the optimized device is much stronger than that in the original device, and at the rear part of SWS of the optimized device, the electron beam dominantly gives out the energy to the electromagnetic wave, leading to the higher generation efficiency of microwave than that of the original device.
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.
Atomic structure of water/Au, Ag, Cu and Pt atomic junctions.
Li, Yu; Kaneko, Satoshi; Fujii, Shintaro; Nishino, Tomoaki; Kiguchi, Manabu
2017-02-08
Much progress has been made in understanding the transport properties of atomic-scale conductors. We prepared atomic-scale metal contacts of Cu, Ag, Au and Pt using a mechanically controllable break junction method at 10 K in a cryogenic vacuum. Water molecules were exposed to the metal atomic contacts and the effect of molecular adsorption was investigated by electronic conductance measurements. Statistical analysis of the electronic conductance showed that the water molecule(s) interacted with the surface of the inert Au contact and the reactive Cu ant Pt contacts, where molecular adsorption decreased the electronic conductance. A clear conductance signature of water adsorption was not apparent at the Ag contact. Detailed analysis of the conductance behaviour during a contact-stretching process indicated that metal atomic wires were formed for the Au and Pt contacts. The formation of an Au atomic wire consisting of low coordination number atoms leads to increased reactivity of the inert Au surface towards the adsorption of water.
Relativistic spherical plasma waves
Bulanov, S S; Schroeder, C B; Zhidkov, A G; Esarey, E; Leemans, W P
2011-01-01
Tightly focused laser pulses as they diverge or converge in underdense plasma can generate wake waves, having local structures that are spherical waves. Here we report on theoretical study of relativistic spherical wake waves and their properties, including wave breaking. These waves may be suitable as particle injectors or as flying mirrors that both reflect and focus radiation, enabling unique X-ray sources and nonlinear QED phenomena.
Fu, Feichao; Zhu, Pengfei; Zhao, Lingrong; Jiang, Tao; Lu, Chao; Liu, Shengguang; Shi, Libin; Yan, Lixin; Deng, Haixiao; Feng, Chao; Gu, Qiang; Huang, Dazhang; Liu, Bo; Wang, Dong; Wang, Xingtao; Zhang, Meng; Zhao, Zhentang; Stupakov, Gennady; Xiang, Dao; Zhang, Jie
2015-01-01
High quality electron beams with flat distributions in both energy and current are critical for many accelerator-based scientific facilities such as free-electron lasers and MeV ultrafast electron diffraction and microscopes. In this Letter we report on using corrugated structures to compensate for the beam nonlinear energy chirp imprinted by the curvature of the radio-frequency field, leading to a significant reduction in beam energy spread. By using a pair of corrugated structures with orthogonal orientations, we show that the quadrupole wake fields which otherwise increase beam emittance can be effectively canceled. This work also extends the applications of corrugated structures to the low beam charge (a few pC) and low beam energy (a few MeV) regime and may have a strong impact in many accelerator-based facilities.
A systematic sequence of relativistic approximations.
Dyall, Kenneth G
2002-06-01
An approach to the development of a systematic sequence of relativistic approximations is reviewed. The approach depends on the atomically localized nature of relativistic effects, and is based on the normalized elimination of the small component in the matrix modified Dirac equation. Errors in the approximations are assessed relative to four-component Dirac-Hartree-Fock calculations or other reference points. Projection onto the positive energy states of the isolated atoms provides an approximation in which the energy-dependent parts of the matrices can be evaluated in separate atomic calculations and implemented in terms of two sets of contraction coefficients. The errors in this approximation are extremely small, of the order of 0.001 pm in bond lengths and tens of microhartrees in absolute energies. From this approximation it is possible to partition the atoms into relativistic and nonrelativistic groups and to treat the latter with the standard operators of nonrelativistic quantum mechanics. This partitioning is shared with the relativistic effective core potential approximation. For atoms in the second period, errors in the approximation are of the order of a few hundredths of a picometer in bond lengths and less than 1 kJ mol(-1) in dissociation energies; for atoms in the third period, errors are a few tenths of a picometer and a few kilojoule/mole, respectively. A third approximation for scalar relativistic effects replaces the relativistic two-electron integrals with the nonrelativistic integrals evaluated with the atomic Foldy-Wouthuysen coefficients as contraction coefficients. It is similar to the Douglas-Kroll-Hess approximation, and is accurate to about 0.1 pm and a few tenths of a kilojoule/mole. The integrals in all the approximations are no more complicated than the integrals in the full relativistic methods, and their derivatives are correspondingly easy to formulate and evaluate.
Ab initio calculations and modelling of atomic cluster structure
Solov'yov, Ilia; Lyalin, Andrey G.; Greiner, Walter
2004-01-01
framework for modelling the fusion process of noble gas clusters is presented. We report the striking correspondence of the peaks in the experimentally measured abundance mass spectra with the peaks in the size-dependence of the second derivative of the binding energy per atom calculated for the chain...... of the noble gas clusters up to 150 atoms....
Atomic structure of intracellular amorphous calcium phosphate deposits.
Betts, F; Blumenthal, N C; Posner, A S; Becker, G L; Lehninger, A L
1975-06-01
The radial distribution function calculated from x-ray diffraction of mineralized cytoplasmic structures isolated from the hepatopancreas of the blue crab (Callinectes sapidus) is very similar to that previously found for synthetic amorphous calcium phosphate. Both types of mineral apparently have only short-range atomic order, represented as a neutral ion cluster of about 10 A in longest dimension, whose probable composition is expressed by the formula Ca9(PO4)6. The minor differences observed are attributed to the presence in the biological mineral of significant amounts of Mg-2+ and ATP. Synthetic amorphous calcium phosphate in contact with a solution containing an amount of ATP equivalent to that of the biological mineral failed to undergo conversion to the thermodynamically more stable hydroxyapatite. The amorphous calcium phosphate of the cytoplasmic mineral granules is similarly stable, and does not undergo conversion to hydroxyapatite, presumably owing to the presence of ATP and Mg-2+, known in inhibitors of the conversion process. The physiological implications of mineral deposits consisting of stabilized calcium phosphate ion clusters are discussed.
Electronic structure of helium atom in a quantum dot
Saha, Jayanta K; Mukherjee, T K
2015-01-01
Bound and resonance states of helium atom have been investigated inside a quantum dot by using explicitly correlated Hylleraas type basis set within the framework of stabilization method. To be specific, precise energy eigenvalues of bound 1sns (1Se) [n = 1-6] states and the resonance parameters i.e. positions and widths of 1Se states due to 2sns [n = 2-5] and 2pnp [n = 2-5] configuration of confined helium below N = 2 ionization threshold of He+ have been estimated. The two-parameter (Depth and Width) finite oscillator potential is used to represent the confining potential representing the quantum dot. It has been explicitly demonstrated that electronic structure properties become a sensitive function of the dot size. It is observed from the calculations of ionization potential that the stability of an impurity ion within quantum dot may be manipulated by varying the confinement parameters. A possibility of controlling the autoionization lifetime of doubly excited states of two-electron ions by tuning the wi...
Nonlinear structure of the wakefield generated by relativistic intense ion bunch
Koshelev, A. A.; Andreev, N. E.
2016-11-01
The resonant excitation of the nonlinear wakefield by a single proton bunch is investigated with the parameters characteristic of the AWAKE experiment. It is shown that obtained structure of the wakefield at a distance more than twenty periods behind the driver proton bunch can be suitable for the side injection and further acceleration of the witness electron bunch in the wakefield.
Structural and Spacial Characters of Neutron Star in Relativistic σ-ω Model
WEN De-Hua; HU Jian-Xun; LIU Liang-Gang
2006-01-01
The analytical and numerical solutions of structure and curvature of two kinds of static spherically symmetric neutron stars are calculated. The results show that Ricci tensor and curvature scalar cannot denote the curly character of the space directly, however, to static spherically symmetric stars, these two quantities can present the relative curly degree of the space and the matter distribution to a certain extent.
Energetic and structural analysis of 102-atom Pd-Pt nanoparticles
Pacheco-Contreras, Rafael; Arteaga-Guerrero, Alvaro; Borbon-Gonzalez, Dora Julia; Posada-Amarillas, Alvaro; Schoen, J. Christian; Johnston, Roy L.
2009-03-01
We present an extensive study of the structural and energetic changes of 102-atom PdmPt102-m nanoparticles as a function of composition m, where the interatomic interactions are modeled with the many-body Gupta potential. The minimum energy structures are obtained through a genetic algorithm. The excess energy is calculated, as well as the pair distribution function g(r). The radial distribution of the atoms is computed for each composition; the result indicates a multi-layer segregation for some compositions, with a shell growth sequence as follows: a core with a small number of Pd atoms is followed by an intermediate shell of Pt atoms and the external shell consists of Pd atoms. A region where Pd and Pt atoms are mixed is observed between the outermost and intermediate shells. Furthermore, the pure Pd102 and Pt102 nanoparticles have the same structure, while a variety of different structures are observed for the bimetallic clusters.
Exact two-component relativistic energy band theory and application
Zhao, Rundong; Zhang, Yong; Xiao, Yunlong; Liu, Wenjian, E-mail: liuwj@pku.edu.cn [Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University, Beijing 100871 (China)
2016-01-28
An exact two-component (X2C) relativistic density functional theory in terms of atom-centered basis functions is proposed for relativistic calculations of band structures and structural properties of periodic systems containing heavy elements. Due to finite radial extensions of the local basis functions, the periodic calculation is very much the same as a molecular calculation, except only for an Ewald summation for the Coulomb potential of fluctuating periodic monopoles. For comparison, the nonrelativistic and spin-free X2C counterparts are also implemented in parallel. As a first and pilot application, the band gaps, lattice constants, cohesive energies, and bulk moduli of AgX (X = Cl, Br, I) are calculated to compare with other theoretical results.
Exact two-component relativistic energy band theory and application.
Zhao, Rundong; Zhang, Yong; Xiao, Yunlong; Liu, Wenjian
2016-01-28
An exact two-component (X2C) relativistic density functional theory in terms of atom-centered basis functions is proposed for relativistic calculations of band structures and structural properties of periodic systems containing heavy elements. Due to finite radial extensions of the local basis functions, the periodic calculation is very much the same as a molecular calculation, except only for an Ewald summation for the Coulomb potential of fluctuating periodic monopoles. For comparison, the nonrelativistic and spin-free X2C counterparts are also implemented in parallel. As a first and pilot application, the band gaps, lattice constants, cohesive energies, and bulk moduli of AgX (X = Cl, Br, I) are calculated to compare with other theoretical results.
Kohri, Kumiko; Yoshida, Eiko; Yasuike, Shuji; Fujie, Tomoya; Yamamoto, Chika; Kaji, Toshiyuki
2015-06-01
Organic-inorganic hybrid molecules, which are composed of an organic structure and metal(s), are indispensable for synthetic chemical reactions; however, their toxicity has been incompletely understood. In the present study, we discovered two cytotoxic organobismuth compounds whose cytotoxicity diminished upon replacement of the intramolecular bismuth atom with an antimony atom. The intracellular accumulation of the organobismuth compounds was much higher than that of the organoantimony compounds with the corresponding organic structures. We also showed that both the organic structure and bismuth atom are required for certain organobismuth compounds to exert their cytotoxic effect, suggesting that the cytotoxicity of such a compound is a result of an interaction between the organic structure and the bismuth atom. The present data suggest that organobismuth compounds with certain molecular structures exhibit cytotoxicity via an interaction between the molecular structure and the bismuth atom, and this cytotoxicity can be diminished by replacing the bismuth atom with an antimony atom, resulting in lower intracellular accumulation.
Atomic physics with hard X-rays from high brilliance synchrotron light sources
Southworth, S.; Gemmell, D.
1996-08-01
A century after the discovery of x rays, the experimental capability for studying atomic structure and dynamics with hard, bright synchrotron radiation is increasing remarkably. Tempting opportunities arise for experiments on many-body effects, aspects of fundamental photon-atom interaction processes, and relativistic and quantum-electrodynamic phenomena. Some of these possibilities are surveyed in general terms.
Relativistic and non-relativistic geodesic equations
Giambo' , R.; Mangiarotti, L.; Sardanashvily, G. [Camerino Univ., Camerino, MC (Italy). Dipt. di Matematica e Fisica
1999-07-01
It is shown that any dynamic equation on a configuration space of non-relativistic time-dependent mechanics is associated with connections on its tangent bundle. As a consequence, every non-relativistic dynamic equation can be seen as a geodesic equation with respect to a (non-linear) connection on this tangent bundle. Using this fact, the relationships between relativistic and non-relativistic equations of motion is studied.
Atomic structure of machined semiconducting chips: An x-ray absorption spectroscopy study
Paesler, M.; Sayers, D.
1988-12-01
X-ray absorption spectroscopy (XAS) has been used to examine the atomic structure of chips of germanium that were produced by single point diamond machining. It is demonstrated that although the local (nearest neighbor) atomic structure is experimentally quite similar to that of single crystal specimens information from more distant atoms indicates the presence of considerable stress. An outline of the technique is given and the strength of XAS in studying the machining process is demonstrated.
Ben-Nun, M; Mills, J D; Hinde, R J; Winstead, C L; Boatz, J A; Gallup, G A; Langhoff, P W
2009-07-02
Recent progress is reported in development of ab initio computational methods for the electronic structures of molecules employing the many-electron eigenstates of constituent atoms in spectral-product forms. The approach provides a universal atomic-product description of the electronic structure of matter as an alternative to more commonly employed valence-bond- or molecular-orbital-based representations. The Hamiltonian matrix in this representation is seen to comprise a sum over atomic energies and a pairwise sum over Coulombic interaction terms that depend only on the separations of the individual atomic pairs. Overall electron antisymmetry can be enforced by unitary transformation when appropriate, rather than as a possibly encumbering or unnecessary global constraint. The matrix representative of the antisymmetrizer in the spectral-product basis, which is equivalent to the metric matrix of the corresponding explicitly antisymmetric basis, provides the required transformation to antisymmetric or linearly independent states after Hamiltonian evaluation. Particular attention is focused in the present report on properties of the metric matrix and on the atomic-product compositions of molecular eigenstates as described in the spectral-product representations. Illustrative calculations are reported for simple but prototypically important diatomic (H(2), CH) and triatomic (H(3), CH(2)) molecules employing algorithms and computer codes devised recently for this purpose. This particular implementation of the approach combines Slater-orbital-based one- and two-electron integral evaluations, valence-bond constructions of standard tableau functions and matrices, and transformations to atomic eigenstate-product representations. The calculated metric matrices and corresponding potential energy surfaces obtained in this way elucidate a number of aspects of the spectral-product development, including the nature of closure in the representation, the general redundancy or
Formation and structural phase transition in Co atomic chains on a Cu(775) surface
Syromyatnikov, A. G.; Kabanov, N. S.; Saletsky, A. M.; Klavsyuk, A. L., E-mail: klavsyuk@physics.msu.ru [Moscow State University (Russian Federation)
2017-01-15
The formation of Co atomic chains on a Cu(775) surface is investigated by the kinetic Monte Carlo method. It is found that the length of Co atomic chains formed as a result of self-organization during epitaxial growth is a random quantity and its mean value depends on the parameters of the experiment. The existence of two structural phases in atomic chains is detected using the density functional theory. In the first phase, the separations between an atom and its two nearest neighbors in a chain are 0.230 and 0.280 nm. In the second phase, an atomic chain has identical atomic spacings of 0.255 nm. It is shown that the temperature of the structural phase transition depends on the length of the atomic chain.
Hossen, M. R.; Nahar, L.; Mamun, A. A. [Jahangirnagar University,Savar, Dhaka (Bangladesh)
2014-12-15
The properties of time-dependent cylindrical and spherical, modified ion-acoustic (mIA) solitary structures in relativistic degenerate multi-ion plasmas (containing degenerate electron fluids, inertial positively-, as well as negatively-, charged light ions, and positively-charged static heavy ions) have been investigated theoretically. This investigation is valid for both non-relativistic and ultrarelativistic limits. The well-known reductive perturbation method has been used to derive the Korteweg-de Vries (K-dV) and the mK-dV equations for studying the basic features of solitary waves. The fundamental characteristics of mIA solitary waves are found to be significantly modified by the effects of the degenerate pressures of the electron and the ion fluids, their number densities, and the various charge states of heavy ions. The relevance of our results in astrophysical compact objects like white dwarfs and neutron stars, which are of scientific interest, is briefly discussed.
Relativistic recursion relations for transition matrix elements
Martínez y Romero, R P; Salas-Brito, A L
2004-01-01
We review some recent results on recursion relations which help evaluating arbitrary non-diagonal, radial hydrogenic matrix elements of $r^\\lambda$ and of $\\beta r^\\lambda$ ($\\beta$ a Dirac matrix) derived in the context of Dirac relativistic quantum mechanics. Similar recursion relations were derived some years ago by Blanchard in the non relativistic limit. Our approach is based on a generalization of the second hypervirial method previously employed in the non-relativistic Schr\\"odinger case. An extension of the relations to the case of two potentials in the so-called unshifted case, but using an arbitrary radial function instead of a power one, is also given. Several important results are obtained as special instances of our recurrence relations, such as a generalization to the relativistic case of the Pasternack-Sternheimer rule. Our results are useful in any atomic or molecular calculation which take into account relativistic corrections.
Shu, Haibo; Li, Feng; Liang, Pei; Chen, Xiaoshuang
2016-09-15
Two-dimensional (2D) boron sheets (i.e., borophene) have a huge potential as a basic building block in nanoelectronics and optoelectronics; such a situation is greatly promoted by recent experiments on fabrication of borophene on silver substrates. However, the fundamental atomic structure of borophene on the Ag substrate is still under debate, which greatly impedes further exploration of its properties. Herein, the atomic structure and electronic properties of borophene on an Ag(111) surface have been studied using first-principles calculations and ab initio molecular dynamics simulations. Our results reveal that there exist three energetically favorable borophene structures (β5, χ1, and χ2) on the Ag(111) surface and their simulated STM images are in good agreement with experimental results, suggesting the coexistence of boron phases during the growth. All these stable borophene structures have a planar structure with slight surface buckling (∼0.15 Å) and relatively high hexagonal vacancy density (1/6 and 1/5) and exhibit typical metallic conductivity. These findings not only can be applied to solve the experimental controversies about the atomic structure of borophene on the Ag substrate but also provide a theoretical basis for exploring the fundamental properties and applications of 2D boron sheets.
Analysis of Nanometer Structure for Chromium Atoms in Gauss Standing Laser Wave
ZHANG Wen-Tao; ZHU Bao-Hua; XIONG Xian-Ming
2010-01-01
@@ The equation of motion of two-level chromium atoms in Gauss standing laser wave is discussed and the distribution of chromium atoms is given under different transverse velocity conditions.The results show that the focusing position of atoms will be affected by the transverse velocity of atoms.Based on the four-order Runge-Kutta method,the locus of chromium atoms in Gauss standing laser wave is simulated.The three-dimensional characteristics of nanometer structures are stimulated under perfect and emanative conditions.
Tupitsyn, I I; Shabaev, V M; Bondarev, A I; Deyneka, G B; Maltsev, I A; Hagmann, S; Plunien, G; Stoehlker, Th
2011-01-01
The previously developed technique for evaluation of charge-transfer and electron-excitation processes in low-energy heavy-ion collisions [I.I. Tupitsyn et al., Phys. Rev. A 82, 042701(2010)] is extended to collisions of ions with neutral atoms. The method employs the active electron approximation, in which only the active electron participates in the charge transfer and excitation processes while the passive electrons provide the screening DFT potential. The time-dependent Dirac wave function of the active electron is represented as a linear combination of atomic-like Dirac-Fock-Sturm orbitals, localized at the ions (atoms). The screening DFT potential is calculated using the overlapping densities of each ions (atoms), derived from the atomic orbitals of the passive electrons. The atomic orbitals are generated by solving numerically the one-center Dirac-Fock and Dirac-Fock-Sturm equations by means of a finite-difference approach with the potential taken as the sum of the exact reference ion (atom) Dirac-Fock...
Clade, P
2005-10-15
From a measurement of the recoil velocity of an atom absorbing a photon, it is possible to deduce a determination of the ratio h/m between the Planck constant and the mass of the atoms and then to deduce a value of the fine structure constant alpha. To do this measurement, we use the technique of Bloch oscillations, which allows us to transfer a large number of recoils to atoms. A velocity sensor, based on velocity selective Raman transition, enables us to measure the momentum transferred to the atoms. A measurement with a statistical uncertainty of 4.4 10{sup -9}, in conjunction with a careful study of systematic effects (5 10{sup -9}), has led us to a determination of alpha with an uncertainty of 6.7 10{sup -9}: {alpha}{sup -1}(Rb) = 137.03599878 (91). This uncertainty is similar to the uncertainty of the best determinations of alpha based on atom interferometry. (author)
Helmich, Benjamin; Sierka, Marek
2012-01-15
An algorithm for similarity recognition of molecules and molecular clusters is presented which also establishes the optimum matching among atoms of different structures. In the first step of the algorithm, a set of molecules are coarsely superimposed by transforming them into a common reference coordinate system. The optimum atomic matching among structures is then found with the help of the Hungarian algorithm. For this, pairs of structures are represented as complete bipartite graphs with a weight function that uses intermolecular atomic distances. In the final step, a rotational superposition method is applied using the optimum atomic matching found. This yields the minimum root mean square deviation of intermolecular atomic distances with respect to arbitrary rotation and translation of the molecules. Combined with an effective similarity prescreening method, our algorithm shows robustness and an effective quadratic scaling of computational time with the number of atoms.
Analysing the transverse structure of the relativistic jets of active galactic nuclei
Murphy, E.; Cawthorne, T. V.; Gabuzda, D. C.
2013-04-01
This paper describes a method of fitting total intensity and polarization profiles in very long baseline interferometry (VLBI) images of astrophysical jets to profiles predicted by a theoretical model. As an example, the method is used to fit profiles of the jet in the active galactic nucleus (AGN) Mrk 501 with profiles predicted by a model in which a cylindrical jet of synchrotron plasma is threaded by a magnetic field with helical and disordered components. This fitting yields model Stokes Q profiles that agree with the observed profiles to within the 1-2σ uncertainties; the I model and observed profiles are overall not in such good agreement, with the model I profiles being generally more symmetrical than the observed profiles. Consistent fitting results are obtained for profiles derived from 6-cm VLBI images at two distances from the core, and also for profiles obtained for different wavelengths at a single location in the VLBI jet. The most striking success of the model is its ability to reproduce the spine-sheath polarization structure observed across the jet. Using the derived viewing angle in the jet rest frame, δ' ≃ 83°, together with a superluminal speed reported in the literature, βapp = 3.3, yields a solution for the viewing angle and velocity of the jet in the observer's frame, δ ≃ 15° and β ≃ 0.96. Although these results for Mrk 501 must be considered tentative, the combined analysis of polarization profiles and apparent component speeds holds promise as a means of further elucidating the magnetic field structures and other parameters of parsec-scale AGN jets.
Scattering in Relativistic Particle Mechanics.
de Bievre, Stephan
The problem of direct interaction in relativistic particle mechanics has been extensively studied and a variety of models has been proposed avoiding the conclusions of the so-called no-interaction theorems. In this thesis we study scattering in the relativistic two-body problem. We use our results to analyse gauge invariance in Hamiltonian constraint models and the uniqueness of the symplectic structure in manifestly covariant relativistic particle mechanics. We first present a general geometric framework that underlies approaches to relativistic particle mechanics. This permits a model-independent and geometric definition of the notions of asymptotic completeness and of Moller and scattering operators. Subsequent analysis of these concepts divides into two parts. First, we study the kinematic properties of the scattering transformation, i.e. those properties that arise solely from the invariance of the theory under the Poincare group. We classify all canonical (symplectic) scattering transformations on the relativistic phase space for two free particles in terms of a single function of the two invariants of the theory. We show how this function is determined by the center of mass time delay and scattering angle and vice versa. The second part of our analysis of the relativistic two-body scattering problem is devoted to the dynamical properties of the scattering process. Hence, we turn to two approaches to relativistic particle mechanics: the Hamiltonian constraint models and the manifestly covariant formalism. Using general geometric arguments, we prove "gauge invariance" of the scattering transformation in the Todorov -Komar Hamiltonian constraint model. We conclude that the scattering cross sections of the Todorov-Komar models have the same angular dependence as their non-relativistic counterpart, irrespective of a choice of gauge. This limits the physical relevance of those models. We present a physically non -trivial Hamiltonian constraint model, starting from
Relativistic non-equilibrium thermodynamics revisited
García-Colin, L S
2006-01-01
Relativistic irreversible thermodynamics is reformulated following the conventional approach proposed by Meixner in the non-relativistic case. Clear separation between mechanical and non-mechanical energy fluxes is made. The resulting equations for the entropy production and the local internal energy have the same structure as the non-relativistic ones. Assuming linear constitutive laws, it is shown that consistency is obtained both with the laws of thermodynamics and causality.
Relativistic magnetohydrodynamics
Hernandez, Juan; Kovtun, Pavel
2017-05-01
We present the equations of relativistic hydrodynamics coupled to dynamical electromagnetic fields, including the effects of polarization, electric fields, and the derivative expansion. We enumerate the transport coefficients at leading order in derivatives, including electrical conductivities, viscosities, and thermodynamic coefficients. We find the constraints on transport coefficients due to the positivity of entropy production, and derive the corresponding Kubo formulas. For the neutral state in a magnetic field, small fluctuations include Alfvén waves, magnetosonic waves, and the dissipative modes. For the state with a non-zero dynamical charge density in a magnetic field, plasma oscillations gap out all propagating modes, except for Alfvén-like waves with a quadratic dispersion relation. We relate the transport coefficients in the "conventional" magnetohydrodynamics (formulated using Maxwell's equations in matter) to those in the "dual" version of magnetohydrodynamics (formulated using the conserved magnetic flux).
Structure of the electron momentum density of atomic systems
Romera, E.; Dehesa, J.S. [Granada Univ. (Spain). Dept. de Fisica Moderna; Koga, T. [Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050 (Japan)
1997-12-01
The present paper addresses the controversial problem on the nonmonotonic behavior of the spherically-averaged momentum density {gamma}(p) observed previously for some ground-state atoms based on the Roothaan-Hartree-Fock (RHF) wave functions of Clementi and Roetti. Highly accurate RHF wave functions of Koga et al. are used to study the existence of extrema in the momentum density {gamma}(p) of all the neutral atoms from hydrogen to xenon. Three groups of atoms are clearly identified according to the nonmonotonicity parameter {mu}, whose value is either equal to, larger, or smaller than unity. Additionally, it is found that the function p{sup -{alpha}} {gamma}(p) is (i) monotonically decreasing from the origin for {alpha}{>=}0.75, (ii) convex for {alpha}{>=}1.35, and (iii) logarithmically convex for {alpha}{>=}3.64 for all the neutral atoms with nuclear charges Z = 1-54. Finally, these monotonicity properties are applied to derive simple yet general inequalities which involve three momentum moments left angle p{sup t} right angle. These inequalities not only generalize similar inequalities reported so far but also allow us to correlate some fundamental atomic quantities, such as the electron-electron repulsion energy and the peak height of Compton profile, in a simple manner. (orig.) 40 refs.
Structure and atomic vibrations in bimetallic Ni13 - n Al n clusters
Rusina, G. G.; Borisova, S. D.; Chulkov, E. V.
2015-04-01
The binding energy, equilibrium geometry, and vibration frequencies in bimetallic clusters Ni13 - n Al n ( n = 0-13) have been calculated using the embedded atom method potentials. It has been shown that the icosahedral structure is the most stable in monoatomic and bimetallic clusters. A tendency of Al atoms to segregate on the cluster surface has been revealed in agreement with the experimental data. The calculations of the atomic vibrations have shown the nonmonotonic dependence of the minimum and maximum vibration frequencies of cluster atoms on its composition and the coupling of their extreme values with the most stable atomic configuration. The increase in the number of Al atoms leads to the shift of the frequency spectrum and the substantial redistribution of the localization of vibrations on the cluster atoms.
Ionization of hydrogen by neutrino magnetic moment, relativistic muon, and WIMP
Chen, Jiunn-Wei; Liu, Chien-Fu; Wu, Chih-Liang
2013-01-01
We studied the ionization of hydrogen by scattering of neutrino magnetic moment, relativistic muon, and weakly-interacting massive particle with a QED-like interaction. Analytic results were obtained and compared with several approximation schemes often used in atomic physics. As current searches for neutrino magnetic moment and dark matter have lowered the detector threshold down to the sub-keV regime, we tried to deduce from this simple case study the influence of atomic structure on the the cross sections and the applicabilities of various approximations. The general features being found will be useful for cases where practical detector atoms are considered.
Relativistic Radiation Mediated Shocks
Budnik, Ran; Sagiv, Amir; Waxman, Eli
2010-01-01
The structure of relativistic radiation mediated shocks (RRMS) propagating into a cold electron-proton plasma is calculated and analyzed. A qualitative discussion of the physics of relativistic and non relativistic shocks, including order of magnitude estimates for the relevant temperature and length scales, is presented. Detailed numerical solutions are derived for shock Lorentz factors $\\Gamma_u$ in the range $6\\le\\Gamma_u\\le30$, using a novel iteration technique solving the hydrodynamics and radiation transport equations (the protons, electrons and positrons are argued to be coupled by collective plasma processes and are treated as a fluid). The shock transition (deceleration) region, where the Lorentz factor $ \\Gamma $ drops from $ \\Gamma_u $ to $ \\sim 1 $, is characterized by high plasma temperatures $ T\\sim \\Gamma m_ec^2 $ and highly anisotropic radiation, with characteristic shock-frame energy of upstream and downstream going photons of a few~$\\times\\, m_ec^2$ and $\\sim \\Gamma^2 m_ec^2$, respectively.P...
The Atom in a Molecule: Implications for Molecular Structure and Properties
2016-05-23
Briefing Charts 3. DATES COVERED (From - To) 01 February 2016 – 23 May 2016 4. TITLE AND SUBTITLE The atom in a molecule: Implications for molecular...For presentation at American Physical Society - Division of Atomic , Molecular, and Optical Physics (May 2016) PA Case Number: #16075; Clearance Date...10 Energy (eV) R C--H (au) R C--H(au) The Atom in a Molecule: Implications for Molecular Structures and Properties P. W. Langhoff, Chemistry
Heyrovska, Raji
2008-01-01
Recently, the bond lengths of the molecular components of nucleic acids and of caffeine and related molecules were shown to be sums of the appropriate covalent radii of the adjacent atoms. Thus, each atom was shown to have its specific contribution to the bond length. This enabled establishing their atomic structures for the first time. In this work, the known bond lengths for amino acids and the peptide bond are similarly shown to be sums of the atomic covalent radii. Based on this result, the atomic structures of glycine, alanine and serine and their tripeptide have been presented.
ZHAO Li-Ming; GU Ben-Yuan; ZHOU Yun-Song
2007-01-01
The spontaneous emission (SE) progress of polarized atoms in a stratified structure ofair-dielectric(D0)-metal(M)-dielectric(D1)-air can be controlled effectively by changing the thickness of the D1 layer and rotating the polarized direction of atoms. It is found that the normalized SE rate of atoms located inside the D0 layer crucially depends on the atomic position and the thickness of the D1 layer. When the atom is located near the D0-M interface, the normalized atomic SE rate as a function of the atomic position is abruptly onset for the thin D1 layer. However, with the increasing thickness of the D1 layer, the corresponding curve profile exhibits plateau and stays nearly unchanged. The substantial change of the SE rate stems from the excitation of the surface plasmon polaritons in metal-dielectric interface, and the feature crucially depends on the thickness of D1 layer. If atoms are positioned near the D0-air interface, the substantial variation of the normalized SE rate appears when rotating the polarized direction of atoms. These findings manifest that the atomic SE processes can be flexibly controlled by altering the thickness of the dielectric layer D1 or rotating the orientation of the polarization of atoms.
Ivchenko, V. A.
2016-02-01
Using the methods of field ion microscopy, we studied radiation induced defects on an atomically clean surface and within a subsurface volume of platinum initiated by the interaction of neutron (E > 0.1MeV) and Ar+ beams (E = 30 keV). It is shown that the interaction of fast neutrons (E > 0.1 MeV) F = 6.7-1021 m-2, F = 3.5-1022 m-2 with matter leads to the formation in the amount of platinum such as radiation damage which occur after ion irradiation by beams of charged Ar+ ions with E = 30 keV, F = 1020 ion/m2. They are observed at a depth of about 1.5-2 nm irradiated under the surface of Pt by ions Ar+. Thus, we have carried out modeling of neutron impact with matter when replacing the neutron beam by an ion beam that causes the same radiation damage in the bulk of the material. Experimental results on atomic-spatial investigation of radiative defect formation in surface layers of materials, initiated by neutron bombardment (of Pt, E > 0.1 MeV) and ion implantation (in Cu3Au: E = 40 keV, F = 1020 ion/m2, j = 10-3 A/cm2), are considered. Quantitative estimates obtained for the size, shape, and volume fraction of cascades of atomic displacements formed under various types of irradiation in the surface layers of the materials. It is showing that the average size of radiation clusters after irradiation of platinum to a fast neutron fluence of 6.7-1022 m-2 (E > 0.1 MeV) is about 3.2 nm. The experimentally established average size of a radiation cluster (disordered zone) in the alloy after ion bombardment is 4×4×1.5 nm.
Tan, J; Wang, G; Liu, Z Y; Bednarčík, J; Gao, Y L; Zhai, Q J; Mattern, N; Eckert, J
2014-01-28
A model Zr41.25Ti13.75Ni10Cu12.5Be22.5 (at.%) bulk metallic glass (BMG) is selected to explore the structural evolution on the atomic scale with decreasing temperature down to cryogenic level using high energy X-ray synchrotron radiation. We discover a close correlation between the atomic structure evolution and the strength of the BMG and find out that the activation energy increment of the concordantly atomic shifting at lower temperature is the main factor influencing the strength. Our results might provide a fundamental understanding of the atomic-scale structure evolution and may bridge the gap between the atomic-scale physics and the macro-scale fracture strength for BMGs.
Fine structure in a strong magnetic field: Paschen-Back effect reconsidered in Rydberg atoms
Liu, Wenyu; Gu, Sihong; Li, Baiwen
1996-05-01
Using a kind of potential model wave function for alkali metal atoms, we nonperturbatively study the effect of fine structure on the Rydberg spectra of Cs atom in a strong magnetic field. Our numerical results reveal spectral structure dramatically different from the well-established Paschen-Back effect, and we argue that the fine structure of the Rydberg Cs atom cannot be neglected even in a magnetic field as strong as several teslas. We also give an error estimate of our results and a word on possible experimental verification.
Identifying Atomic Structure as a Threshold Concept: Student Mental Models and Troublesomeness
Park, Eun Jung; Light, Gregory
2009-01-01
Atomic theory or the nature of matter is a principal concept in science and science education. This has, however, been complicated by the difficulty students have in learning the concept and the subsequent construction of many alternative models. To understand better the conceptual barriers to learning atomic structure, this study explores the…
Niaz, Mansoor; Aguilera, Damarys; Maza, Arelys; Liendo, Gustavo
2002-01-01
Reports on a study aimed at facilitating freshman general chemistry students' understanding of atomic structure based on the work of Thomson, Rutherford, and Bohr. Hypothesizes that classroom discussions based on arguments/counterarguments of the heuristic principles on which these scientists based their atomic models can facilitate students'…
2010-01-01
The transition in structure and composition across the titanium carbide /nickel hybrid interface has been determined at near atomic resolution by...coupling high-resolution transmission electron microscopy with three-dimensional atom probe tomography. The titanium carbide phase adopts a rocksalt-type
Atomic-Resolution Kinked Structure of an Alkylporphyrin on Highly Ordered Pyrolytic Graphite.
Chin, Yiing; Panduwinata, Dwi; Sintic, Maxine; Sum, Tze Jing; Hush, Noel S; Crossley, Maxwell J; Reimers, Jeffrey R
2011-01-20
The atomic structure of the chains of an alkyl porphyrin (5,10,15,20-tetranonadecylporphyrin) self-assembled monolayer (SAM) at the solid/liquid interface of highly ordered pyrolytic graphite (HOPG) and 1-phenyloctane is resolved using calibrated scanning tunneling microscopy (STM), density functional theory (DFT) image simulations, and ONIOM-based geometry optimizations. While atomic structures are often readily determined for porphyrin SAMs, the determination of the structure of alkyl-chain connections has not previously been possible. A graphical calibration procedure is introduced, allowing accurate observation of SAM lattice parameters, and, of the many possible atomic structures modeled, only the lowest-energy structure obtained was found to predict the observed lattice parameters and image topography. Hydrogen atoms are shown to provide the conduit for the tunneling current through the alkyl chains.
Realizing high magnetic moments in fcc Fe nanoparticles through atomic structure stretch.
Baker, S H; Roy, M; Thornton, S C; Binns, C
2012-05-02
We describe the realization of a high moment state in fcc Fe nanoparticles through a controlled change in their atomic structure. Embedding Fe nanoparticles in a Cu(1-x)Au(x) matrix causes their atomic structure to switch from bcc to fcc. Extended x-ray absorption fine structure (EXAFS) measurements show that the structure in both the matrix and the Fe nanoparticles expands as the amount of Au in the matrix is increased, with the data indicating a tetragonal stretch in the Fe nanoparticles. The samples were prepared directly from the gas phase by co-deposition, using a gas aggregation source and MBE-type sources respectively for the nanoparticle and matrix materials. The structure change in the Fe nanoparticles is accompanied by a sharp increase in atomic magnetic moment, ultimately to values of ~2.5 ± 0.3 μ(B)/atom .
Martin, J M L; Martin, Jan M.L.; Sundermann, Andreas
2001-01-01
We propose large-core correlation-consistent pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart-Dresden-Bonn relativistic pseudopotentials. Validation calculations on a variety of third-row and fourth-row diatomics suggest them to be comparable in quality to the all-electron cc-pVTZ and cc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set in conjunction with a core polarization potential (CPP) yields excellent agreement with experiment for compounds of the later heavy p-block elements. For accurate calculations on Ga (and, to a lesser extent, Ge) compounds, explicit treatment of 13 valence electrons appears to be desirable, while it seems inevitable for In compounds. For Ga and Ge, we propose correlation consistent basis sets extended for (3d) correlation. For accurate calculations on organometallic complexes of interest to h...
Molle, Alessandro; Bhuiyan, Md. Nurul Kabir; Tallarida, Grazia; Fanciulli, Marco
2006-08-01
The exposure of Ge(001) substrates to atomic oxygen was studied in situ to establish the stability of the germanium oxide. After preparing chemically clean and atomically flat Ge(001) surfaces, the Ge samples were exposed to atomic oxygen in a wide temperature range from room temperature to 400°C. The chemical composition of the so-formed oxides was studied by means of x-ray photoelectron spectroscopy, while the structure was observed by reflection high energy electron diffraction. At low substrate temperatures the atomic oxygen is efficiently chemisorbed and suboxides coexist with the dioxide, which in turn is remarkably promoted in the high temperature range.
Quantum theory of atoms in molecules: results for the SR-ZORA Hamiltonian.
Anderson, James S M; Ayers, Paul W
2011-11-17
The quantum theory of atoms in molecules (QTAIM) is generalized to include relativistic effects using the popular scalar-relativistic zeroth-order regular approximation (SR-ZORA). It is usually assumed that the definition of the atom as a volume bounded by a zero-flux surface of the electron density is closely linked to the form of the kinetic energy, so it is somewhat surprising that the atoms corresponding to the relativistic kinetic-energy operator in the SR-ZORA Hamiltonian are also bounded by zero-flux surfaces. The SR-ZORA Hamiltonian should be sufficient for qualitative descriptions of molecular electronic structure across the periodic table, which suggests that QTAIM-based analysis can be useful for molecules and solids containing heavy atoms.
Kolmogorov, A., E-mail: anton.kolmogorov@gmail.com; Stupishin, N. [Budker Institute of Nuclear Physics, Novosibirsk (Russian Federation); Atoian, G.; Ritter, J.; Zelenski, A. [Brookhaven National Laboratory, Upton, New York 11973 (United States); Davydenko, V.; Ivanov, A. [Budker Institute of Nuclear Physics, Novosibirsk (Russian Federation); Novosibirsk State University, Novosibirsk (Russian Federation)
2014-02-15
The RHIC polarized H{sup −} ion source had been successfully upgraded to higher intensity and polarization by using a very high brightness fast atomic beam source developed at BINP, Novosibirsk. In this source the proton beam is extracted by a four-grid multi-aperture ion optical system and neutralized in the H{sub 2} gas cell downstream from the grids. The proton beam is extracted from plasma emitter with a low transverse ion temperature of ∼0.2 eV which is formed by plasma jet expansion from the arc plasma generator. The multi-hole grids are spherically shaped to produce “geometrical” beam focusing. Proton beam formation and transport of atomic beam were experimentally studied at test bench.
Jayatilaka, Dylan; Dittrich, Birger
2008-05-01
An approach is outlined for X-ray structure refinement using atomic density fragments obtained by Hirshfeld partitioning of quantum-mechanical density fragments. Results are presented for crystal structure refinements of urea and benzene using these 'Hirshfeld atoms'. Using this procedure, the quantum-mechanical non-spherical electron density is taken into account in the structural model based on the conformation found in the crystal. Contrary to current consensus in structure refinement, the anisotropic displacement parameters of H atoms can be reproduced from neutron diffraction measurements simply from a least-squares fit using the Hirshfeld atoms derived from the BLYP level of theory and including a simple point-charge model to treat the crystal environment.
Light scattering test regarding the relativistic nature of heat
Sandoval-Villalbazo, A
2006-01-01
The dynamic structure factor of a simple relativistic fluid is calculated. The coupling of acceleration with the heat flux present in Eckart's version of irreversible relativistic thermodynamics is examined using the Rayleigh-Brillouin spectrum of the fluid. A modification of the width of the Rayleigh peak associated to Eckart's picture of the relativistic nature of heat is predicted and estimated.
Light scattering test regarding the relativistic nature of heat
2005-01-01
The dynamic structure factor of a simple relativistic fluid is calculated. The coupling of acceleration with the heat flux present in Eckart's version of irreversible relativistic thermodynamics is examined using the Rayleigh-Brillouin spectrum of the fluid. A modification of the width of the Rayleigh peak associated to Eckart's picture of the relativistic nature of heat is predicted and estimated.
Refining a relativistic, hydrodynamic solver: Admitting ultra-relativistic flows
Bernstein, J. P.; Hughes, P. A.
2009-09-01
We have undertaken the simulation of hydrodynamic flows with bulk Lorentz factors in the range 102-106. We discuss the application of an existing relativistic, hydrodynamic primitive variable recovery algorithm to a study of pulsar winds, and, in particular, the refinement made to admit such ultra-relativistic flows. We show that an iterative quartic root finder breaks down for Lorentz factors above 102 and employ an analytic root finder as a solution. We find that the former, which is known to be robust for Lorentz factors up to at least 50, offers a 24% speed advantage. We demonstrate the existence of a simple diagnostic allowing for a hybrid primitives recovery algorithm that includes an automatic, real-time toggle between the iterative and analytical methods. We further determine the accuracy of the iterative and hybrid algorithms for a comprehensive selection of input parameters and demonstrate the latter’s capability to elucidate the internal structure of ultra-relativistic plasmas. In particular, we discuss simulations showing that the interaction of a light, ultra-relativistic pulsar wind with a slow, dense ambient medium can give rise to asymmetry reminiscent of the Guitar nebula leading to the formation of a relativistic backflow harboring a series of internal shockwaves. The shockwaves provide thermalized energy that is available for the continued inflation of the PWN bubble. In turn, the bubble enhances the asymmetry, thereby providing positive feedback to the backflow.
Computer Simulation of Atoms Nuclei Structure Using Information Coefficients of Proportionality
Labushev, Mikhail M.
2012-01-01
The latest research of the proportionality of atomic weights of chemical elements made it possible to obtain 3 x 3 matrices for the calculation of information coefficients of proportionality Ip that can be used for 3D modeling of the structure of atom nucleus. The results of computer simulation show high potential of nucleus structure research for the characterization of their chemical and physical properties.
Semiempirical Studies of Atomic Structure. Final Report for July 1, 2000 - June 30, 2003
Curtis, L. J.
2004-05-01
This project has developed a comprehensive and reliable base of accurate atomic structure data for complex many-electron systems. This has been achieved through the use of sensitive data-based parametric systematizations, precise experimental measurements, and supporting theoretical computations. The atomic properties studies involved primary data (wavelengths, frequency intervals, lifetimes, relative intensities, production rates, etc.) and derived structural parameters (energy levels, ionization potentials, line strengths, electric polarizabilities, branching fractions, excitation functions, etc).
Computer Simulation of Atoms Nuclei Structure Using Information Coefficients of Proportionality
Labushev, Mikhail M
2012-01-01
The latest research of the proportionality of atomic weights of chemical elements made it possible to obtain 3 x 3 matrices for the calculation of information coefficients of proportionality Ip that can be used for 3D modeling of the structure of atom nucleus. The results of computer simulation show high potential of nucleus structure research for the characterization of their chemical and physical properties.
Validation methods for low-resolution fitting of atomic structures to electron microscopy data
Xu, Xiao-Ping; Volkmann, Niels
2015-01-01
Fitting of atomic-resolution structures into reconstructions from electron cryo-microscopy is routinely used to understand the structure and function of macromolecular machines. Despite the fact that a plethora of fitting methods has been developed over recent years, standard protocols for quality assessment and validation of these fits have not been established. Here, we present the general concepts underlying current validation ideas as they relate to fitting of atomic-resolution models int...
Chaos and Maps in Relativistic Dynamical Systems
Horwitz, L P
1999-01-01
The basic work of Zaslavskii et al showed that the classical non-relativistic electromagnetically kicked oscillator can be cast into the form of an iterative map on the phase space; the resulting evolution contains a stochastic flow to unbounded energy. Subsequent studies have formulated the problem in terms of a relativistic charged particle in interaction with the electromagnetic field. We review the structure of the covariant Lorentz force used to study this problem. We show that the Lorentz force equation can be derived as well from the manifestly covariant mechanics of Stueckelberg in the presence of a standard Maxwell field, establishing a connection between these equations and mass shell constraints. We argue that these relativistic generalizations of the problem are intrinsically inaccurate due to an inconsistency in the structure of the relativistic Lorentz force, and show that a reformulation of the relativistic problem, permitting variations (classically) in both the particle mass and the effective...
Reconstructing Polyatomic Structures from Discrete X-Rays: NP-Completeness Proof for Three Atoms
Durr, Christoph; Chrobak, Marek
1999-01-01
We address a discrete tomography problem that arises in the study of the atomic structure of crystal lattices. A polyatomic structure T can be defined as an integer lattice in dimension D>=2, whose points may be occupied by $c$ distinct types of atoms. To ``analyze'' T, we conduct ell measurements that we call_discrete X-rays_. A discrete X-ray in direction xi determines the number of atoms of each type on each line parallel to xi. Given ell such non-parallel X-rays, we wish to reconstruct T....
STARK STRUCTURE OF THE RYDBERG STATES OF ALKALINE-EARTH ATOMS
郅妙婵; 戴长建; 李士本
2001-01-01
The Stark effects of the Rydberg states in the alkaline-earth atoms are studied theoretically. Using a method similar to the treatment of alkali atoms, the properties of the Stark states of Mg, Ca, Sr and Ba atoms in the regions far away from the perturbers are investigated. The Stark maps for Mg (n=16, M=0), Ca (n=10, M=0), Sr (n=12,M=0) and Ba (n=13, |M|=0,1) are presented. Topics such as the general methods of calculation, the treatment of fine structure, and the structure of level anti-crossings are discussed. The comparison between the theoretical and experimental Stark maps is satisfactory.
Li, Yu Hang; Liu, Peng Fei; Pan, Lin Feng; Wang, Hai Feng; Yang, Zhen Zhong; Zheng, Li Rong; Hu, P; Zhao, Hui Jun; Gu, Lin; Yang, Hua Gui
2015-08-19
Modifications of local structure at atomic level could precisely and effectively tune the capacity of materials, enabling enhancement in the catalytic activity. Here we modulate the local atomic structure of a classical but inert transition metal oxide, tungsten trioxide, to be an efficient electrocatalyst for hydrogen evolution in acidic water, which has shown promise as an alternative to platinum. Structural analyses and theoretical calculations together indicate that the origin of the enhanced activity could be attributed to the tailored electronic structure by means of the local atomic structure modulations. We anticipate that suitable structure modulations might be applied on other transition metal oxides to meet the optimal thermodynamic and kinetic requirements, which may pave the way to unlock the potential of other promising candidates as cost-effective electrocatalysts for hydrogen evolution in industry.
Atomic Resolution Imaging of Nanoscale Structural Ordering in a Complex Metal Oxide Catalyst
Zhu, Yihan
2012-08-28
The determination of the atomic structure of a functional material is crucial to understanding its "structure-to-property" relationship (e.g., the active sites in a catalyst), which is however challenging if the structure possesses complex inhomogeneities. Here, we report an atomic structure study of an important MoVTeO complex metal oxide catalyst that is potentially useful for the industrially relevant propane-based BP/SOHIO process. We combined aberration-corrected scanning transmission electron microscopy with synchrotron powder X-ray crystallography to explore the structure at both nanoscopic and macroscopic scales. At the nanoscopic scale, this material exhibits structural and compositional order within nanosized "domains", while the domains show disordered distribution at the macroscopic scale. We proposed that the intradomain compositional ordering and the interdomain electric dipolar interaction synergistically induce the displacement of Te atoms in the Mo-V-O channels, which determines the geometry of the multifunctional metal oxo-active sites.
Relativistic effect of spin and pseudospin symmetries
Chen, Shou-Wan
2012-01-01
Dirac Hamiltonian is scaled in the atomic units $\\hbar =m=1$, which allows us to take the non-relativistic limit by setting the Compton wavelength $% \\lambda \\rightarrow 0 $. The evolutions of the spin and pseudospin symmetries towards the non-relativistic limit are investigated by solving the Dirac equation with the parameter $\\lambda$. With $\\lambda$ transformation from the original Compton wavelength to 0, the spin splittings decrease monotonously in all spin doublets, and the pseudospin splittings increase in several pseudospin doublets, no change, or even reduce in several other pseudospin doublets. The various energy splitting behaviors of both the spin and pseudospin doublets with $\\lambda$ are well explained by the perturbation calculations of Dirac Hamiltonian in the present units. It indicates that the origin of spin symmetry is entirely due to the relativistic effect, while the origin of pseudospin symmetry cannot be uniquely attributed to the relativistic effect.
Ansari, Reza; Ajori, Shahram; Malakpour, Sina
2016-04-01
The considerable demand for novel materials with specific properties has motivated the researchers to synthesize supramolecular nanostructures through different methods. Porous graphene is the first two-dimensional hydrocarbon synthesized quite recently. This investigation is aimed at studying the mechanical properties of atom-decorated (functionalized) porous graphene by employing density functional theory (DFT) calculation within both local density approximations (LDA) and generalized gradient approximations (GGA). The atoms are selected from period 3 of periodic table as well as Li and O atom from period 2. The results reveal that metallic atoms and noble gases are adsorbed physically on porous graphene and nonmetallic ones form chemical bonds with carbon atom in porous graphene structure. Also, it is shown that, in general, atom decoration reduces the values of mechanical properties such as Young's, bulk and shear moduli as well as Poisson's ratio, and this reduction is more considerable in the case of nonmetallic atoms (chemical adsorption), especially oxygen atoms, as compared to metallic atoms and noble gases (physical adsorption).
Atomic-level structures and physical properties of magnetic CoSiB metallic glasses
Shan, Guangcun, E-mail: gshan2-c@my.cityu.edu.hk [Department of Physics and Materials Science, City University of Hong Kong, Kowloon Tong, Hong Kong (China); Liang Zhang, Ji [Department of Physics and Materials Science, City University of Hong Kong, Kowloon Tong, Hong Kong (China); Li, Jiong; Zhang, Shuo; Jiang, Zheng; Huang, Yuying [Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Shanghai 200624 (China); Shek, Chan-Hung, E-mail: apchshek@cityu.edu.hk [Department of Physics and Materials Science, City University of Hong Kong, Kowloon Tong, Hong Kong (China)
2014-02-15
Two CoSiB metallic glasses of low Co contents, which consist of different clusters, have recently been developed by addition of solute atoms. In this work, the atomic structure and the magnetic properties of the two CoBSi metallic glasses were elucidated by state-of-the-art extended X-ray absorption fine structure spectroscopy (EXAFS) combining with ab initio molecular-dynamics (AIMD) computational techniques. Besides, the origin of these magnetic behaviors was discussed in view of the EXAFS results and atomic structures of the metallic glasses. - Graphical abstract: The atomic structure and the origins of the magnetic properties of two ternary CoBSi metallic glasses were elucidated by state-of-the-art extended X-ray absorption fine structure spectroscopy (EXAFS) combining with ab initio molecular-dynamics (AIMD) techniques. - Highlights: • The atomic structure and the origins of the magnetic properties of two ternary CoBSi metallic glasses were revealed. • The atomic structures were elucidated by state-of-the-art extended X-ray absorption fine structure spectroscopy (EXAFS) combining with ab initio molecular-dynamics (AIMD) techniques. • The experimental spectra were in good agreement with the predictions of ab initio full multiple scattering theory using the FEFF8.4 code. • The origin of these magnetic behaviors was discussed in view of the EXAFS results and atomic structures of the metallic glasses. • These two metallic glasses consist of different clusters, and hence different magnetic properties, which are dominated by short-range orders (SROs)
Pennycook, S.J.; Nellist, P.D. [Oak Ridge National Lab., TN (United States); Browning, N.D. [Illinois Univ., Chicago, IL (United States). Dept. of Physics
1996-08-01
The bulk properties of a large range of materials are controlled by the atomic structure and chemistry of grain boundaries, but how this occurs, at the fundamental atomic level, remains poorly understood. This is due largely to the many degrees of freedom associated with grain boundaries - five geometrical degrees of freedom along with a myriad of possibilities involving impurity segregation. Based on Z- contrast electron microscopy, a method have been developed for determining grain boundary atomic structure and chemistry directly from experimental data. The method utilizes the incoherent nature of the Z-contrast image; as there is no phase problem associated with an incoherent image, it represents a compositionally sensitive structure image which may be directly inverted to give atomic column positions. This method extracts the column locations to an accuracy of {+-}0.2 {Angstrom}, while preserving the intensity information. The procedure has been applied to SrTiO{sub 3} and YBCO.
Cattaneo, Carlo
2011-01-01
This title includes: Pham Mau Quam: Problemes mathematiques en hydrodynamique relativiste; A. Lichnerowicz: Ondes de choc, ondes infinitesimales et rayons en hydrodynamique et magnetohydrodynamique relativistes; A.H. Taub: Variational principles in general relativity; J. Ehlers: General relativistic kinetic theory of gases; K. Marathe: Abstract Minkowski spaces as fibre bundles; and, G. Boillat: Sur la propagation de la chaleur en relativite.
Zhao, X. J.; Xue, X. L.; Jia, Yu [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001 (China); Guo, Z. X. [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001 (China); Department of Chemistry and London Centre for Nanotechnology, University College London, London WC1H (United Kingdom); Li, S. F., E-mail: sflizzu@zzu.edu.cn [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001 (China); ICQD, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); Zhang, Zhenyu, E-mail: zhangzy@ustc.edu.cn [ICQD, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Gao, Y. F., E-mail: ygao7@utk.edu [Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
2015-11-07
Nanoclusters usually display exotic physical and chemical properties due to their intriguing geometric structures in contrast to their bulk counterparts. By means of first-principles calculations within density functional theory, we find that heavy noble metal Pt{sub N} nanoclusters around the size N = 55 begin to prefer an open configuration, rather than previously reported close-packed icosahedron or core-shell structures. Particularly, for Pt{sub N}, the widely supposed icosahedronal magic cluster is changed to a three-atomic-layered structure with D{sub 6h} symmetry, which can be well addressed by our recently established generalized Wulff construction principle (GWCP). However, the magic number of Pt{sub N} clusters around 55 is shifted to a new odd number of 57. The high symmetric three-layered Pt{sub 57} motif is mainly stabilized by the enhanced covalent bonding contributed by both spin-orbital coupling effect and the open d orbital (5d{sup 9}6s{sup 1}) of Pt, which result in a delicate balance between the enhanced Pt–Pt covalent bonding of the interlayers and negligible d dangling bonds on the cluster edges. These findings about Pt{sub N} clusters are also applicable to Ir{sub N} clusters, but qualitatively different from their earlier neighboring element Os and their later neighboring element Au. The magic numbers for Os and Au are even, being 56 and 58, respectively. The findings of the new odd magic number 57 are the important supplementary of the recently established GWCP.
Lin, Yuyuan; Wu, Zili; Wen, Jianguo; Ding, Kunlun; Yang, Xiaoyun; Poeppelmeier, Kenneth R; Marks, Laurence D
2015-08-12
We report an aberration-corrected electron microscopy analysis of the adhesion and atomic structures of gold nanoparticle catalysts supported on ceria nanocubes and nanorods. Under oxidative conditions, the as-prepared gold nanoparticles on the ceria nanocubes have extended atom layers at the metal-support interface. In contrast, regular gold nanoparticles and rafts are present on the ceria nanorod supports. Under the reducing conditions of water-gas shift reaction, the extended gold atom layers and rafts vanish. In addition, the gold particles on the nanocubes change in morphology and increase in size while those on the nanorods are almost unchanged. The size, morphology, and atomic interface structures of gold strongly depend on the surface structures of ceria supports ((100) surface versus (111) surface) and the reaction environment (reductive versus oxidative). These findings provide insights into the deactivation mechanisms and the shape-dependent catalysis of oxide supported metal catalysts.
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...
Hamaya, S.; Maeda, H.; Funaki, M.; Fukui, H.
2008-12-01
The relativistic calculation of nuclear magnetic shielding tensors in hydrogen halides is performed using the second-order regular approximation to the normalized elimination of the small component (SORA-NESC) method with the inclusion of the perturbation terms from the metric operator. This computational scheme is denoted as SORA-Met. The SORA-Met calculation yields anisotropies, Δσ =σ∥-σ⊥, for the halogen nuclei in hydrogen halides that are too small. In the NESC theory, the small component of the spinor is combined to the large component via the operator σ⃗ṡπ⃗U/2c, in which π⃗=p⃗+A⃗, U is a nonunitary transformation operator, and c ≅137.036 a.u. is the velocity of light. The operator U depends on the vector potential A⃗ (i.e., the magnetic perturbations in the system) with the leading order c-2 and the magnetic perturbation terms of U contribute to the Hamiltonian and metric operators of the system in the leading order c-4. It is shown that the small Δσ for halogen nuclei found in our previous studies is related to the neglect of the U(0,1) perturbation operator of U, which is independent of the external magnetic field and of the first order with respect to the nuclear magnetic dipole moment. Introduction of gauge-including atomic orbitals and a finite-size nuclear model is also discussed.
Structure and transport properties of atomic chains and molecules
Strange, Mikkel
2008-01-01
conductance properties are explained in terms of a resonating-chain model, which takes the reflection probability and phase-shift of a single bulk-chain interface as the only input. The stability of silver-oxygen chains was studied with a thermodynamic model. This model has been developed in this work...... to describe tip-suspended atomically thin chains between macroscopic size electrodes. It has been tested with the use of DFT calculations on metal chains for which good agreement with experiments was obtained. To ensure the correctness of the DFT based transport calculations presented here, and in more...... tilted bridge configuration is found, with a conductance of 0.5G0 over a wide range of electrode displacements. This is in agreement with the observed peak at 0.5G0 in the experimentally obtained conductance histogram for Pt/CO [4]. Also, for homogenous Pt point contacts and short chains good agreement...
Synthesis of FeH5: A layered structure with atomic hydrogen slabs.
Pépin, C M; Geneste, G; Dewaele, A; Mezouar, M; Loubeyre, P
2017-07-28
High pressure promotes the formation of polyhydrides with unusually high hydrogen-to-metal ratios. These polyhydrides have complex hydrogenic sublattices. We synthesized iron pentahydride (FeH5) by a direct reaction between iron and H2 above 130 gigapascals in a laser-heated diamond anvil cell. FeH5 exhibits a structure built of atomic hydrogen only. It consists of intercalated layers of quasicubic FeH3 units and four-plane slabs of thin atomic hydrogen. The distribution of the valence electron density indicates a bonding between hydrogen and iron atoms but none between hydrogen atoms, presenting a two-dimensional metallic character. The discovery of FeH5 suggests a low-pressure path to make materials that approach bulk dense atomic hydrogen. Copyright © 2017 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.
van der Linden, Marx Gomes; Ferreira, Diogo César; de Oliveira, Leandro Cristante; Onuchic, José N; de Araújo, Antônio F Pereira
2014-07-01
The three-dimensional structure of proteins is determined by their linear amino acid sequences but decipherment of the underlying protein folding code has remained elusive. Recent studies have suggested that burials, as expressed by atomic distances to the molecular center, are sufficiently informative for structural determination while potentially obtainable from sequences. Here we provide direct evidence for this distinctive role of burials in the folding code, demonstrating that burial propensities estimated from local sequence can indeed be used to fold globular proteins in ab initio simulations. We have used a statistical scheme based on a Hidden Markov Model (HMM) to classify all heavy atoms of a protein into a small number of burial atomic types depending on sequence context. Molecular dynamics simulations were then performed with a potential that forces all atoms of each type towards their predicted burial level, while simple geometric constraints were imposed on covalent structure and hydrogen bond formation. The correct folded conformation was obtained and distinguished in simulations that started from extended chains for a selection of structures comprising all three folding classes and high burial prediction quality. These results demonstrate that atomic burials can act as informational intermediates between sequence and structure, providing a new conceptual framework for improving structural prediction and understanding the fundamentals of protein folding.
Relativistic radiative transfer in relativistic spherical flows
Fukue, Jun
2017-02-01
Relativistic radiative transfer in relativistic spherical flows is numerically examined under the fully special relativistic treatment. We first derive relativistic formal solutions for the relativistic radiative transfer equation in relativistic spherical flows. We then iteratively solve the relativistic radiative transfer equation, using an impact parameter method/tangent ray method, and obtain specific intensities in the inertial and comoving frames, as well as moment quantities, and the Eddington factor. We consider several cases; a scattering wind with a luminous central core, an isothermal wind without a core, a scattering accretion on to a luminous core, and an adiabatic accretion on to a dark core. In the typical wind case with a luminous core, the emergent intensity is enhanced at the center due to the Doppler boost, while it reduces at the outskirts due to the transverse Doppler effect. In contrast to the plane-parallel case, the behavior of the Eddington factor is rather complicated in each case, since the Eddington factor depends on the optical depth, the flow velocity, and other parameters.
Atomic structure and chemistry of human serum albumin
He, Xiao M.; Carter, Daniel C.
1992-01-01
The three-dimensional structure of human serum albumin has been determined crystallographically to a resolution of 2.8 A. It comprises three homologous domains that assemble to form a heart-shaped molecule. Each domain is a product of two subdomains that possess common structural motifs. The principal regions of ligand binding to human serum albumin are located in hydrophobic cavities in subdomains IIA and ILIA, which exhibit similar chemistry. The structure explains numerous physical phenomena and should provide insight into future pharmacokinetic and genetically engineered therapeutic applications of serum albumin.
The structure of filled skutterudites and the local vibration behavior of the filling atom
Zhou, Xiaojuan; Zong, Peng-an; Chen, Xihong; Tao, Juzhou; Lin, He
2017-02-01
Both of atomic pair distribution function (PDF) and extended x-ray absorption fine structure (EXAFS) experiments have been carried out on unfilled and Yb-filled skutterudites YbxCo4Sb12 (x=0, 0.15, 0.2 and 0.25) samples. The structure refinements on PDF data confirm the large amplitude vibration of Yb atom and the dependence of Yb vibration amplitude on the filling content. Temperature dependent EXAFS experiment on filled skutterudites have been carried out at Yb LⅢ-edge in order to explore the local vibration behavior of filled atom. EXAFS experiments show that the Einstein temperature of the filled atom is very low (70.9 K) which agrees with the rattling behavior.
The structure of filled skutterudites and the local vibration behavior of the filling atom
Zhou, Xiaojuan [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Dongguan Institute of Neutron Science, Dongguan 523808 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Zong, Peng-an [State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Chen, Xihong [Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Tao, Juzhou, E-mail: taoj@ihep.ac.cn [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Dongguan Institute of Neutron Science, Dongguan 523808 (China); Lin, He, E-mail: linhe@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Science, Shanghai 201204 (China)
2017-02-15
Both of atomic pair distribution function (PDF) and extended x-ray absorption fine structure (EXAFS) experiments have been carried out on unfilled and Yb-filled skutterudites Yb{sub x}Co{sub 4}Sb{sub 12} (x=0, 0.15, 0.2 and 0.25) samples. The structure refinements on PDF data confirm the large amplitude vibration of Yb atom and the dependence of Yb vibration amplitude on the filling content. Temperature dependent EXAFS experiment on filled skutterudites have been carried out at Yb L{sub Ⅲ}-edge in order to explore the local vibration behavior of filled atom. EXAFS experiments show that the Einstein temperature of the filled atom is very low (70.9 K) which agrees with the rattling behavior.
Ultrathin atomic vapor film transmission spectroscopy: analysis of Dicke narrowing structure
Yuanyuan Li; Yanpeng Zhang; Chenli Gan
2005-01-01
Transmission sub-Doppler spectroscopy with confined atomic vapor film between two dielectric walls is theoretically studied. Because of atoms flying from wall to wall, where they get de-excited, the atomfield interaction time is anisotropic so that the contribution of slow atoms is enhanced, a sub-Doppler transmission spectroscopy (Dicke narrowing effect) can be obtained when the thickness of the film is much small or comparable with the wavelength even at small angle oblique incidence. It is feasible to get a sub-Doppler structure in a new region (L ＜λ/4) in experiments.
Structures of Molecules at the Atomic Level: Caffeine and Related Compounds
Heyrovska, Raji
2008-01-01
Recent rsearches have shown that the lengths of the chemical bonds, whether completely or partially covalent or ionic, are sums of the radii of the adjacent atoms and/or ions. On investigating the bond length data for the molecular components of nucleic acids, all were found (for the first time) to be effectively the sums of the covalent radii of the adjacent atoms. This work shows that the bond lengths in caffeine and related molecules are likewise sums of the covalent radii of C, N, O and H. This has enabled arriving at the atomic structures of these molecules, also for the first time.
Theoretical study of the relativistic molecular rotational g-tensor
Aucar, I. Agustín, E-mail: agustin.aucar@conicet.gov.ar; Gomez, Sergio S., E-mail: ssgomez@exa.unne.edu.ar [Institute for Modeling and Technological Innovation, IMIT (CONICET-UNNE) and Faculty of Exact and Natural Sciences, Northeastern University of Argentina, Avenida Libertad 5400, W3404AAS Corrientes (Argentina); Giribet, Claudia G.; Ruiz de Azúa, Martín C. [Physics Department, Faculty of Exact and Natural Sciences, University of Buenos Aires and IFIBA CONICET, Ciudad Universitaria, Pab. I, 1428 Buenos Aires (Argentina)
2014-11-21
An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. In such formulation, the relevant terms of a molecular Hamiltonian for non-relativistic nuclei and relativistic electrons in the laboratory system are considered. Terms linear and bilinear in the nuclear rotation angular momentum and an external uniform magnetic field are considered within first and second order (relativistic) perturbation theory to obtain the rotational g-tensor. Relativistic effects are further analyzed by carrying out the linear response within the elimination of the small component expansion. Quantitative results for model systems HX (X=F, Cl, Br, I), XF (X=Cl, Br, I), and YH{sup +} (Y=Ne, Ar, Kr, Xe, Rn) are obtained both at the RPA and density functional theory levels of approximation. Relativistic effects are shown to be small for this molecular property. The relation between the rotational g-tensor and susceptibility tensor which is valid in the non-relativistic theory does not hold within the relativistic framework, and differences between both molecular parameters are analyzed for the model systems under study. It is found that the non-relativistic relation remains valid within 2% even for the heavy HI, IF, and XeH{sup +} systems. Only for the sixth-row Rn atom a significant deviation of this relation is found.
Relativistic Stern-Gerlach Deflection: Hamiltonian Formulation
Mane, S R
2016-01-01
A Hamiltonian formalism is employed to elucidate the effects of the Stern-Gerlach force on beams of relativistic spin-polarized particles, for passage through a localized region with a static magnetic or electric field gradient. The problem of the spin-orbit coupling for nonrelativistic bounded motion in a central potential (hydrogen-like atoms, in particular) is also briefly studied.
Elmar Träbert
2014-03-01
Full Text Available The interpretation of atomic observations by theory and the testing of computational predictions by experiment are interactive processes. It is necessary to gain experience with “the other side” before claims of achievement can be validated and judged. The discussion covers some general problems in the field as well as many specific examples, mostly organized by isoelectronic sequence, of what level of accuracy recently has been reached or which atomic structure or level lifetime problem needs more attention.
Lin, Lin
2012-01-01
We describe how to apply the recently developed pole expansion plus selected inversion (PEpSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating charge density, total energy, Helmholtz free energy and atomic forces without using the eigenvalues and eigenvectors of the Kohn-Sham Hamiltonian. We also show how to update the chemical potential without using Kohn-Sham...
Atomic oxygen fine-structure splittings with tunable far-infrared spectroscopy
Zink, Lyndon R.; Evenson, Kenneth M.; Matsushima, Fusakazu; Nelis, Thomas; Robinson, Ruth L.
1991-01-01
Fine-structure splittings of atomic oxygen (O-16) in the ground state have been accurately measured using a tunable far-infrared spectrometer. The 3P0-3pl splitting is 2,060,069.09 (10) MHz, and the 3Pl-3P2 splitting is 4,744,777.49 (16) MHz. These frequencies are important for measuring atomic oxygen concentration in earth's atmosphere and the interstellar medium.
Ling, Tao; Yan, Dong-Yang; Jiao, Yan; Wang, Hui; Zheng, Yao; Zheng, Xueli; Mao, Jing; Du, Xi-Wen; Hu, Zhenpeng; Jaroniec, Mietek; Qiao, Shi-Zhang
2016-09-21
Engineering the surface structure at the atomic level can be used to precisely and effectively manipulate the reactivity and durability of catalysts. Here we report tuning of the atomic structure of one-dimensional single-crystal cobalt (II) oxide (CoO) nanorods by creating oxygen vacancies on pyramidal nanofacets. These CoO nanorods exhibit superior catalytic activity and durability towards oxygen reduction/evolution reactions. The combined experimental studies, microscopic and spectroscopic characterization, and density functional theory calculations reveal that the origins of the electrochemical activity of single-crystal CoO nanorods are in the oxygen vacancies that can be readily created on the oxygen-terminated {111} nanofacets, which favourably affect the electronic structure of CoO, assuring a rapid charge transfer and optimal adsorption energies for intermediates of oxygen reduction/evolution reactions. These results show that the surface atomic structure engineering is important for the fabrication of efficient and durable electrocatalysts.
Ling, Tao; Yan, Dong-Yang; Jiao, Yan; Wang, Hui; Zheng, Yao; Zheng, Xueli; Mao, Jing; Du, Xi-Wen; Hu, Zhenpeng; Jaroniec, Mietek; Qiao, Shi-Zhang
2016-01-01
Engineering the surface structure at the atomic level can be used to precisely and effectively manipulate the reactivity and durability of catalysts. Here we report tuning of the atomic structure of one-dimensional single-crystal cobalt (II) oxide (CoO) nanorods by creating oxygen vacancies on pyramidal nanofacets. These CoO nanorods exhibit superior catalytic activity and durability towards oxygen reduction/evolution reactions. The combined experimental studies, microscopic and spectroscopic characterization, and density functional theory calculations reveal that the origins of the electrochemical activity of single-crystal CoO nanorods are in the oxygen vacancies that can be readily created on the oxygen-terminated {111} nanofacets, which favourably affect the electronic structure of CoO, assuring a rapid charge transfer and optimal adsorption energies for intermediates of oxygen reduction/evolution reactions. These results show that the surface atomic structure engineering is important for the fabrication of efficient and durable electrocatalysts. PMID:27650485
Knee structure in double ionization of noble atoms in circularly polarized laser fields
Chen, Xiang; Wu, Yan; Zhang, Jingtao
2017-01-01
Nonsequential double ionization is characterized by a knee structure in the plot of double-ionization probability versus laser intensity. In circularly polarized (CP) laser fields, this structure has only been observed for Mg atoms. By choosing laser fields according to a scaling law, we exhibit the knee structure in CP laser fields for Ar and He atoms. The collision of the ionized electron with the core enhances the ionization of the second electron and forms the knee structure. The electron recollision is universal in CP laser fields, but the ionization probability in the knee region decreases as the wavelength of the driven field increases. For experimental observations, it is beneficial to use target atoms with small ionization potentials and laser fields with short wavelengths.
Near-Origin Structure of the Hooke's Atoms%Near-Origin Structure of the Hooke＇s Atoms
王雪梅
2012-01-01
The Hooke's atoms with two or more than two electrons give rise to an interesting quantum mechanical model with valuable practical applications. In this work, we study the electronic properties near the origin of the harmonic potential. It is seen that the spherically averaged density, ~, exhibits an interesting character -- it has only even order terms in its small r expansion. The spherical average of the Hartree potential, ~, and the spherical average of the Kohn-Sham exchange-correlation potential, 9~c, are also shown to have the same property -- all odd order terms in their expansions vanish. F~rthermore, the analysis and results extend also to the case of two-dimensional models. While only models interacting via. the Coulomb potential are primarily considered in the article, the results also extend to models interacting via. other potentials (viz. Van der Waals potential).
Komissarov, S S; Lyutikov, M
2015-01-01
In this paper we describe a simple numerical approach which allows to study the structure of steady-state axisymmetric relativistic jets using one-dimensional time-dependent simulations. It is based on the fact that for narrow jets with v~c the steady-state equations of relativistic magnetohydrodynamics can be accurately approximated by the one-dimensional time-dependent equations after the substitution z=ct. Since only the time-dependent codes are now publicly available this is a valuable and efficient alternative to the development of a high-specialized code for the time-independent equations. The approach is also much cheaper and more robust compared to the relaxation method. We tested this technique against numerical and analytical solutions found in literature as well as solutions we obtained using the relaxation method and found it sufficiently accurate. In the process, we discovered the reason for the failure of the self-similar analytical model of the jet reconfinement in relatively flat atmospheres a...
Unification of Relativistic and Quantum Mechanics from Elementary Cycles Theory
Dolce, Donatello
2016-01-01
In Elementary Cycles theory elementary quantum particles are consistently described as the manifestation of ultra-fast relativistic spacetime cyclic dynamics, classical in the essence. The peculiar relativistic geometrodynamics of Elementary Cycles theory yields de facto a unification of ordinary relativistic and quantum physics. In particular its classical-relativistic cyclic dynamics reproduce exactly from classical physics first principles all the fundamental aspects of Quantum Mechanics, such as all its axioms, the Feynman path integral, the Dirac quantisation prescription (second quantisation), quantum dynamics of statistical systems, non-relativistic quantum mechanics, atomic physics, superconductivity, graphene physics and so on. Furthermore the theory allows for the explicit derivation of gauge interactions, without postulating gauge invariance, directly from relativistic geometrodynamical transformations, in close analogy with the description of gravitational interaction in general relativity. In thi...
Chain-Branching Control of the Atomic Structure of Alkanethiol-Based Gold–Sulfur Interfaces
Wang, Yun; Chi, Qijin; Zhang, Jingdong;
2011-01-01
Density functional theory structure calculations at 0 K and simulations at 300 K of observed high-resolution in situ scanning tunneling microscopy (STM) images reveal three different atomic-interface structures for the self-assembled monolayers (SAMs) of three isomeric butanethiols on Au(111): di...
Ultrathin film of nickel on the Cu (100) surface: Atomic structure and phonons
Borisova, Svetlana D., E-mail: svbor@ispms.tsc.ru, E-mail: rusina@ispms.tsc.ru, E-mail: rusina-g@mail.ru; Rusina, Galina G., E-mail: svbor@ispms.tsc.ru, E-mail: rusina@ispms.tsc.ru, E-mail: rusina-g@mail.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055, Russia and National Research Tomsk State University, Tomsk, 634050 (Russian Federation)
2014-11-14
We investigated the structural and vibrational properties of the Cu (100) surface covered with ultrathin (1-5 ML) Ni films using interaction potential from the embedded atom method. The surface relaxation, dispersion relation and polarization of vibrational modes are discussed. Our calculated structural parameters are in good agreement with experimental results. The obtained vibrational frequencies compare well with the available experimental data.
Schaller, Chris P.; Graham, Kate J.; Johnson, Brian J.; Jakubowski, Henry V.; McKenna, Anna G.; McIntee, Edward J.; Jones, T. Nicholas; Fazal, M. A.; Peterson, Alicia A.
2015-01-01
A one-semester, introductory chemistry course is described that develops a primarily qualitative understanding of structure-property relationships. Starting from an atoms-first approach, the course examines the properties and three-dimensional structure of metallic and ionic solids before expanding into a thorough investigation of molecules. In…
Getting CAD in shape: the atomic structure of human dihydroorotase domain.
Hermoso, Juan A
2014-02-04
CAD is a large multifunctional polypeptide that initiates and controls the de novo biosynthesis of pyrimidines in animals. In this issue of Structure, Grande-García and colleagues provide the first atomic information of this antitumoral target by reporting the crystal structure of the dihydroorotase domain of human CAD.
Schaller, Chris P.; Graham, Kate J.; Johnson, Brian J.; Jakubowski, Henry V.; McKenna, Anna G.; McIntee, Edward J.; Jones, T. Nicholas; Fazal, M. A.; Peterson, Alicia A.
2015-01-01
A one-semester, introductory chemistry course is described that develops a primarily qualitative understanding of structure-property relationships. Starting from an atoms-first approach, the course examines the properties and three-dimensional structure of metallic and ionic solids before expanding into a thorough investigation of molecules. In…
Atomic Structure and Phase Transformations in Pu Alloys
Schwartz, A J; Cynn, H; Blobaum, K M; Wall, M A; Moore, K T; Evans, W J; Farber, D L; Jeffries, J R; Massalski, T B
2008-04-28
Plutonium and plutonium-based alloys containing Al or Ga exhibit numerous phases with crystal structures ranging from simple monoclinic to face-centered cubic. Only recently, however, has there been increased convergence in the actinides community on the details of the equilibrium form of the phase diagrams. Practically speaking, while the phase diagrams that represent the stability of the fcc {delta}-phase field at room temperature are generally applicable, it is also recognized that Pu and its alloys are never truly in thermodynamic equilibrium because of self-irradiation effects, primarily from the alpha decay of Pu isotopes. This article covers past and current research on several properties of Pu and Pu-(Al or Ga) alloys and their connections to the crystal structure and the microstructure. We review the consequences of radioactive decay, the recent advances in understanding the electronic structure, the current research on phase transformations and their relations to phase diagrams and phase stability, the nature of the isothermal martensitic {delta} {yields} {alpha}{prime} transformation, and the pressure-induced transformations in the {delta}-phase alloys. New data are also presented on the structures and phase transformations observed in these materials following the application of pressure, including the formation of transition phases.
Halo-like structures studied by atomic force microscopy
Sørensen, Alexis Hammer; Kyhle, Anders; Hansen, L. Theil
1997-01-01
Nanometer-sized clusters of copper have been produced in a hollow cathode sputtering source and deposited on SiOx. Halo-like structures consisting of micrometer sized protrusions in the solicon oxide surface surrounded by thin rings of smaller particles are observed. The area in between seems...
Ab initio calculations and modelling of atomic cluster structure
Solov'yov, Ilia; Lyalin, Andrey G.; Greiner, Walter
2004-01-01
The optimized structure and electronic properties of small sodium and magnesium clusters have been investigated using it ab initio theoretical methods based on density-functional theory and post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. A new theoretical...
Atomic and electronic structure of MoS2 nanoparticles
Bollinger, Mikkel; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet
2003-01-01
at the edges. The electronic structure of the edge states is studied and we discuss their influence on the chemical properties of the edges. In particular, we study the reactivity towards hydrogen and show that hydrogen may form stable chemical bonds with both the two low-Miller indexed edges of MoS2. A model...
Structure and Chemistry of Atomic Clusters from Supersonic Beams.
Yang, Shi-He.
A tandem time-of-flight (TOF) apparatus was designed to study the structure and chemistry of cold transition metal cluster ions from supersonic beams. By means of a photodissociation laser fluence dependence technique, binding energies of Nb_{rm x }^{+} (x = 2 - 20), Co_{rm x}^{+ } (x = 4 - 20) and etc. were found to generally increase with cluster size. The desorption energies of Nb_{rm x}N _2^{+} (x = 2 - 17) and Nb_{rm x} CO^{+} (x = 2 - 10) also increase with cluster size with some oscillations similar to the size dependent reactivities of these clusters. Photodetachment studies revealed that electron affinities of copper clusters increase with cluster size with a sharp even/odd alternation. Unlike other noble metals, Ag_{rm x}^ {-} clusters display two competing processes: photodissociation and photodetachment. Relative reactivities of cluster ions of Nb, Co, Ag, and etc. have been measured using a fast flow cluster reactor, displaying a similar function of cluster size to that of the neutrals. In addition, preliminary photoelectron experiments have been performed on Cu_{ rm x}^{-} and Nb _{rm x}^{-}. A magnetic Time-of-flight ultraviolet photoelectron spectrometer (MTOFUPS) has been developed to study electronic structures of cold metal and semiconductor cluster anions prepared in supersonic beams. Application of this spectrometer to carbon clusters with a F_2 laser (7.9 eV) allowed their electron affinities and UPS patterns to be measured,demonstrating a remarkable structural evolution of these clusters: Chains (C_2^{ -}-C_9^{-} ) - Rings (C_{10}^ {-}-C_{29}^ {-}) - Cages (C_{38 }^{-}-C_{84 }^{-}). In particular, the UPS of C_{60}^{-} is in excellent agreement with the CNDO/S calculation, providing a striking spectral evidence for the highly symmetric icosahedral soccer ball structure--Buckminsterfullerene. For comparison, the UPS of Si_ {rm x}^{-} and Ge_{rm x}^{ -} are presented. Unlike carbon clusters which prefer structures of low dimensionality, these
CHEN Jin-Gen; ZHOU Xing-Fei; WANG Kun; MA Guo-Liang; TIAN Wen-Dong; ZUO Jia-Xu; MA Chun-Wang; CHEN Jin-Hui; YAN Ting-Zhi; SHEN Wen-Qing; CAI Xiang-Zhou; WANG Ting-Tai; MA Yu-Gang; REN Zhong-Zhou; FANG De-Qing; ZHONG Chen; WEI Yi-Bin; GUO Wei
2004-01-01
@@ A candidate for proton halo nucleus 23Al is investigated based on the constrained calculations in the framework of the deformed relativistic mean field (RMF) model with the NL075 parameter set. It is shown by the constrained calculations that the ground state of 23Al has a large deformation that corresponds to the prolate shape. With that large deformation, the non-constrained RMF calculation predicts that there appears an inversion between the 2s1/2 [211] and 1d5/2 [202] shells. The valence proton of 23Al is weakly bound and occupies 2s1/2 [211] and 1d5/2 [202] with the weights of 56% and 29%, respectively. The calculated RMS radius for matter is in agreement with the experimental one. It is also predicted that the difference between the proton RMS radius and the neutron one is very large. This suggests that there exists a proton halo in 23Al.
Dunning, Michael
2012-07-19
We report generation of density modulation at terahertz (THz) frequencies in a relativistic electron beam through laser modulation of the beam longitudinal phase space. We show that by modulating the energy distribution of the beam with two lasers, density modulation at the difference frequency of the two lasers can be generated after the beam passes through a chicane. In this experiment, density modulation around 10 THz was generated by down-converting the frequencies of an 800 nm laser and a 1550 nm laser. The central frequency of the density modulation can be tuned by varying the laser wavelengths, beam energy chirp, or momentum compaction of the chicane. This technique can be applied to accelerator-based light sources for generation of coherent THz radiation and marks a significant advance toward tunable narrow-band THz sources.
Relativistic Remnants of Non-Relativistic Electrons
Kashiwa, Taro
2015-01-01
Electrons obeying the Dirac equation are investigated under the non-relativistic $c \\mapsto \\infty$ limit. General solutions are given by derivatives of the relativistic invariant functions whose forms are different in the time- and the space-like region, yielding the delta function of $(ct)^2 - x^2$. This light-cone singularity does survive to show that the charge and the current density of electrons travel with the speed of light in spite of their massiveness.
Structure and Dynamics of Dinucleosomes Assessed by Atomic Force Microscopy
Nina A. Filenko
2012-01-01
Full Text Available Dynamics of nucleosomes and their interactions are important for understanding the mechanism of chromatin assembly. Internucleosomal interaction is required for the formation of higher-order chromatin structures. Although H1 histone is critically involved in the process of chromatin assembly, direct internucleosomal interactions contribute to this process as well. To characterize the interactions of nucleosomes within the nucleosome array, we designed a dinucleosome and performed direct AFM imaging. The analysis of the AFM data showed dinucleosomes are very dynamic systems, enabling the nucleosomes to move in a broad range along the DNA template. Di-nucleosomes in close proximity were observed, but their population was low. The use of the zwitterionic detergent, CHAPS, increased the dynamic range of the di-nucleosome, facilitating the formation of tight di-nucleosomes. The role of CHAPS and similar natural products in chromatin structure and dynamics is also discussed.
Atomic Structure of the Cystic Fibrosis Transmembrane Conductance Regulator.
Zhang, Zhe; Chen, Jue
2016-12-01
The cystic fibrosis transmembrane conductance regulator (CFTR) is an anion channel evolved from the ATP-binding cassette (ABC) transporter family. In this study, we determined the structure of zebrafish CFTR in the absence of ATP by electron cryo-microscopy to 3.7 Å resolution. Human and zebrafish CFTR share 55% sequence identity, and 42 of the 46 cystic-fibrosis-causing missense mutational sites are identical. In CFTR, we observe a large anion conduction pathway lined by numerous positively charged residues. A single gate near the extracellular surface closes the channel. The regulatory domain, dephosphorylated, is located in the intracellular opening between the two nucleotide-binding domains (NBDs), preventing NBD dimerization and channel opening. The structure also reveals why many cystic-fibrosis-causing mutations would lead to defects either in folding, ion conduction, or gating and suggests new avenues for therapeutic intervention.
Vícha, Jan; Patzschke, Michael; Marek, Radek
2013-05-28
A methodology for optimizing the geometry and calculating the NMR shielding constants is calibrated for octahedral complexes of Pt(IV) and Ir(III) with modified nucleic acid bases. The performance of seven different functionals (BLYP, B3LYP, BHLYP, BP86, TPSS, PBE, and PBE0) in optimizing the geometry of transition-metal complexes is evaluated using supramolecular clusters derived from X-ray data. The effects of the size of the basis set (ranging from SVP to QZVPP) and the dispersion correction (D3) on the interatomic distances are analyzed. When structural deviations and computational demands are employed as criteria for evaluating the optimizations of these clusters, the PBE0/def2-TZVPP/D3 approach provides excellent results. In the next step, the PBE0/def2-TZVPP approach is used with the continuum-like screening model (COSMO) to optimize the geometry of single molecules for the subsequent calculation of the NMR shielding constants in solution. The two-component zeroth-order regular approximation (SO-ZORA) is used to calculate the NMR shielding constants (PBE0/TZP/COSMO). The amount of exact exchange in the PBE0 functional is validated for the nuclear magnetic shieldings of atoms in the vicinity of heavy transition metals. For the PBE0/TZP/COSMO setup, an exact exchange of 40% is found to accurately reproduce the experimental NMR shielding constants for both types of complexes. Finally, the effect of the amount of exact exchange on the NMR shielding calculations (which is capable of compensating for the structural deficiencies) is analyzed for various molecular geometries (SCS-MP2, BHLYP, and PBE0) and the influence of a trans-substituent on the NMR chemical shift of nitrogen is discussed. The observed dependencies for an iridium complex cannot be rationalized by visualizing the Fermi-contact (FC) induced spin density and probably originate from changes in the d-d transitions that modulate the spin-orbit (SO) part of the SO/FC term.
Electron-Hole Counting Approach to Surface Atomic Structure
Chadi, D. J.
The observed reconstructions of III-V semiconductor surfaces are shown to be consistent with constraints imposed by a simple "electron-hole" counting rule proposed by Pashley. The rule ensures that the predicted surfaces are nonmetallic, nonpolar, and at least, metastable since the compensation of the "donor" electrons leaves no occupied states in the upper part of the band gap which can easily induce other reconstructions. Applications of the method to the problem of surface structure and passivation are examined.
Electron spectra and structure of atomic and molecular clusters
Dehmer, Patricia M.
1980-01-01
Changes in electronic structure that occur during the stepwise transition from gas phase monomers to large clusters which resemble the condensed phase were studied. This basic information on weakly bound clusters is critical to the understanding of such phenomena as nucleation, aerosol formation, catalysis, and gas-to-particle conversion, yet there exist almost no experimental data on neutral particle energy levels or binding energies as a function of cluster size. (GHT)
Correlating atomic structure and transport in suspended graphene nanoribbons.
Qi, Zhengqing John; Rodríguez-Manzo, Julio A; Botello-Méndez, Andrés R; Hong, Sung Ju; Stach, Eric A; Park, Yung Woo; Charlier, Jean-Christophe; Drndić, Marija; Johnson, A T Charlie
2014-08-13
Graphene nanoribbons (GNRs) are promising candidates for next generation integrated circuit (IC) components; this fact motivates exploration of the relationship between crystallographic structure and transport of graphene patterned at IC-relevant length scales (edges after current annealing, presenting a pathway for the controlled fabrication of semiconducting GNRs with known edge geometry. Finally, we report on simulations of quantum transport in GNRs that are in qualitative agreement with the observations.
Local atomic arrangements and lattice distortions in layered Ge-Sb-Te crystal structures
Lotnyk, Andriy; Ross, Ulrich; Bernütz, Sabine; Thelander, Erik; Rauschenbach, Bernd
2016-05-01
Insights into the local atomic arrangements of layered Ge-Sb-Te compounds are of particular importance from a fundamental point of view and for data storage applications. In this view, a detailed knowledge of the atomic structure in such alloys is central to understanding the functional properties both in the more commonly utilized amorphous-crystalline transition and in recently proposed interfacial phase change memory based on the transition between two crystalline structures. Aberration-corrected scanning transmission electron microscopy allows direct imaging of local arrangement in the crystalline lattice with atomic resolution. However, due to the non-trivial influence of thermal diffuse scattering on the high-angle scattering signal, a detailed examination of the image contrast requires comparison with theoretical image simulations. This work reveals the local atomic structure of trigonal Ge-Sb-Te thin films by using a combination of direct imaging of the atomic columns and theoretical image simulation approaches. The results show that the thin films are prone to the formation of stacking disorder with individual building blocks of the Ge2Sb2Te5, Ge1Sb2Te4 and Ge3Sb2Te6 crystal structures intercalated within randomly oriented grains. The comparison with image simulations based on various theoretical models reveals intermixed cation layers with pronounced local lattice distortions, exceeding those reported in literature.
Bengio, S
2003-01-01
This thesis work has been concerned with adsorption properties of silicon surfaces.The atomic and electronic structure of molecules and atoms adsorbed on Si has been investigated by means of photoemission experiments combined with synchrotron radiation.The quantitative atomic structure determination was held applying the photoelectron diffraction technique.This technique is sensible to the local structure of a reference atomic specie and has elemental and chemical-state specificity.This approach has been applied to three quite different systems with different degrees of complexity, Sb/Si(111) sq root 3x sq root 3R30 sup 0 , H sub 2 O/Si(100)2x1 and NH sub 3 /Si(111)7x7.Our results show that Sb which forms a ( sq root 3 sq root 3)R30 sup 0 phase produces a bulklike-terminated Si(111)1x1 substrate free of stacking faults.Regarding the atomic structure of its interface, this study strongly favours the T4-site milkstool model over the H3 one.An important aspect regarding the H sub 2 O/Si(100)(2x1) system was esta...
Structured mirror array for two-dimensional collimation of a chromium beam in atom lithography
Zhang Wan-Jing; Ma Yan; Li Tong-Bao; Zhang Ping-Ping; Deng Xiao; Chen Sheng; Xiao Sheng-Wei
2013-01-01
Direct-write atom lithography,one of the potential nanofabrication techniques,is restricted by some difficulties in producing optical masks for the deposition of complex structures.In order to make further progress,a structured mirror array is developed to transversely collimate the chromium atomic beam in two dimensions.The best collimation is obtained when the laser red detunes by natural line-width of transition 7S3 → 7P40 of the chromium atom.The collimation ratio is 0.45 vertically (in x axis),and it is 0.55 horizontally (in y axis).The theoretical model is also simulated,and success of our structured mirror array is achieved.
Atomic resolution structure of serine protease proteinase K at ambient temperature
Masuda, Tetsuya; Suzuki, Mamoru; Inoue, Shigeyuki; Song, Changyong; Nakane, Takanori; Nango, Eriko; Tanaka, Rie; Tono, Kensuke; Joti, Yasumasa; Kameshima, Takashi; Hatsui, Takaki; Yabashi, Makina; Mikami, Bunzo; Nureki, Osamu; Numata, Keiji; Iwata, So; Sugahara, Michihiro
2017-01-01
Atomic resolution structures (beyond 1.20 Å) at ambient temperature, which is usually hampered by the radiation damage in synchrotron X-ray crystallography (SRX), will add to our understanding of the structure-function relationships of enzymes. Serial femtosecond crystallography (SFX) has attracted surging interest by providing a route to bypass such challenges. Yet the progress on atomic resolution analysis with SFX has been rather slow. In this report, we describe the 1.20 Å resolution structure of proteinase K using 13 keV photon energy. Hydrogen atoms, water molecules, and a number of alternative side-chain conformations have been resolved. The increase in the value of B-factor in SFX suggests that the residues and water molecules adjacent to active sites were flexible and exhibited dynamic motions at specific substrate-recognition sites. PMID:28361898
Charukhchyan, M. V.; Sedov, E. S.; Arakelian, S. M.; Alodjants, A. P.
2014-06-01
We consider the problem of formation of small-amplitude spatially localized oscillatory structures for atomic Bose-Einstein condensates confined in two- and three-dimensional optical lattices, respectively. Our approach is based on applying the regions with different signs of atomic effective masses where an atomic system exhibits effective hyperbolic dispersion within the first Brillouin zone. By using the kp method we have demonstrated mapping of the initial Gross-Pitaevskii equation on nonlinear Klein-Gordon and/or Ginzburg-Landau-Higgs equations, which is inherent in matter fields within ϕ4-field theories. Formation of breatherlike oscillating localized states—atomic oscillons—as well as kink-shaped states have been predicted in this case. Apart from classical field theories atomic field oscillons occurring in finite lattice structures possess a critical number of particles for their formation. The obtained results pave the way to simulating some analogues of fundamental cosmological processes occurring during our Universe's evolution and to modeling nonlinear hyperbolic metamaterials with condensed matter (atomic) systems.
Atomic structure of icosahedral B4C boron carbide from a first principles analysis of NMR spectra.
Mauri, F; Vast, N; Pickard, C J
2001-08-20
Density functional theory is demonstrated to reproduce the 13C and 11B NMR chemical shifts of icosahedral boron carbides with sufficient accuracy to extract previously unresolved structural information from experimental NMR spectra. B4C can be viewed as an arrangement of 3-atom linear chains and 12-atom icosahedra. According to our results, all the chains have a CBC structure. Most of the icosahedra have a B11C structure with the C atom placed in a polar site, and a few percent have a B (12) structure or a B10C2 structure with the two C atoms placed in two antipodal polar sites.
Toward the atomic structure of the nuclear pore complex: when top down meets bottom up.
Hoelz, André; Glavy, Joseph S; Beck, Martin
2016-07-01
Elucidating the structure of the nuclear pore complex (NPC) is a prerequisite for understanding the molecular mechanism of nucleocytoplasmic transport. However, owing to its sheer size and flexibility, the NPC is unapproachable by classical structure determination techniques and requires a joint effort of complementary methods. Whereas bottom-up approaches rely on biochemical interaction studies and crystal-structure determination of NPC components, top-down approaches attempt to determine the structure of the intact NPC in situ. Recently, both approaches have converged, thereby bridging the resolution gap from the higher-order scaffold structure to near-atomic resolution and opening the door for structure-guided experimental interrogations of NPC function.
Interaction and dynamics of add-atoms with 2-dimensional structures
The interaction and dynamics of add-atoms with graphene, graphene-derivate structures and, later, MoSi$_2$, two-dimensional – single and few – atomic layers will be studied with the Perturbed Angular Correlation – PAC – technique. Graphene is also envisaged as new platform for growing semiconductor nanostructure devices, such as quantum dots and as a particularly powerful catalyst. Understanding nucleation of nanostructures and clusters on graphene and related phases in wet conditions as they are used in chemical methods in research and industry require complementary studies. These systems will therefore be studied systematically using radioactive probe atoms attaching via a transfer media (e.g., water in catalysis process) or being deposited with soft-landing techniques under vacuum and UHV conditions, as put in place at the ASPIC setup at ISOLDE. The hyperfine fields obtained under different environments are expected to reveal basic information on the rich atomic and physical mechanisms associated w...
Atomic structure of solid and liquid polyethylene oxide
Johnson, J.A.; Saboungi, M.; Price, D.L.; Ansell, S. [Argonne National Laboratory, Argonne, Illinois 60439 (United States); Russell, T.P. [Polymer Science and Engineering Department, University of Massachusetts, Amherst, Massachusetts 01003 (United States); Halley, J.W.; Nielsen, B. [Department of Physics, University of Minnesota, Minneapolis, Minnesota 55455 (United States)
1998-10-01
The structure of polyethylene oxide (PEO) was investigated by neutron scattering in both semicrystalline and liquid states. Deuterated samples were studied in addition to the protonated ones in order to avoid the large incoherent scattering of hydrogen and identify features in the pair correlation functions attributable to C{endash}H pairs. Analysis of the deuterated sample gave additional information on the C{endash}O and C{endash}C pairs. The results are compared with molecular-dynamics simulations of liquid PEO. {copyright} {ital 1998 American Institute of Physics.}
Mossbauer analysis of the atomic and magnetic structure of alloys
Ovchinnikov, VV
2007-01-01
The monograph indicates the key problems that have to be solved for the further development of the Mössbauer methods for analysis of the nuclear and magnetic structure of alloys, and offer solution variants for some of these problems based on the generalised results of a wide range of theoretical and experimental investigations,including original work by the author of the book and his colleagues. Contents 1. Description of the nature of the Mössbauer effect 2. Interpretation of the ossbauer spectra of alloys 3.Electrical and magnetics hyperfine interactions of resonant nuclei in metals and
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.
Relativistic quantum mechanics
Wachter, Armin
2010-01-01
Which problems do arise within relativistic enhancements of the Schrödinger theory, especially if one adheres to the usual one-particle interpretation, and to what extent can these problems be overcome? And what is the physical necessity of quantum field theories? In many books, answers to these fundamental questions are given highly insufficiently by treating the relativistic quantum mechanical one-particle concept very superficially and instead introducing field quantization as soon as possible. By contrast, this monograph emphasizes relativistic quantum mechanics in the narrow sense: it extensively discusses relativistic one-particle concepts and reveals their problems and limitations, therefore motivating the necessity of quantized fields in a physically comprehensible way. The first chapters contain a detailed presentation and comparison of the Klein-Gordon and Dirac theory, always in view of the non-relativistic theory. In the third chapter, we consider relativistic scattering processes and develop the...
Microscopic Processes in Relativistic Jets
Nishikawa, K.-I.; Hardee, P.; Mizuno, Y.; Medvedev, M.; Zhang, B.; Nordlund, A.; Fredricksen, J.; Sol, H.; Niemiec, J.; Lyubarsky, Y.;
2008-01-01
Nonthermal radiation observed from astrophysical systems containing relativistic jets and shocks, e.g., gamma-ray bursts (GRBs), active galactic nuclei (AGNs), and Galactic microquasar systems usually have power-law emission spectra. Recent PIC simulations of relativistic electron-ion (electro-positron) jets injected into a stationary medium show that particle acceleration occurs within the downstream jet. In the collisionless relativistic shock particle acceleration is due to plasma waves and their associated instabilities (e.g., the Buneman instability, other two-streaming instability, and the Weibel (filamentation) instability) created in the shocks are responsible for particle (electron, positron, and ion) acceleration. The simulation results show that the Weibel instability is responsible for generating and amplifying highly nonuniform, small-scale magnetic fields. These magnetic fields contribute to the electron's transverse deflection behind the jet head. The 'jitter' radiation from deflected electrons has different properties than synchrotron radiation which is calculated in a uniform magnetic field. This jitter radiation may be important to understanding the complex time evolution and/or spectral structure in gamma-ray bursts, relativistic jets, and supernova remnants.
ZHANG Peng-Fei; RUAN Tu-Nan
2001-01-01
A systematic theory on the appropriate spin operators for the relativistic states is developed. For a massive relativistic particle with arbitrary nonzero spin, the spin operator should be replaced with the relativistic one, which is called in this paper as moving spin. Further the concept of moving spin is discussed in the quantum field theory. A new is constructed. It is shown that, in virtue of the two operators, problems in quantum field concerned spin can be neatly settled.
Relativistic Guiding Center Equations
White, R. B. [PPPL; Gobbin, M. [Euratom-ENEA Association
2014-10-01
In toroidal fusion devices it is relatively easy that electrons achieve relativistic velocities, so to simulate runaway electrons and other high energy phenomena a nonrelativistic guiding center formalism is not sufficient. Relativistic guiding center equations including flute mode time dependent field perturbations are derived. The same variables as used in a previous nonrelativistic guiding center code are adopted, so that a straightforward modifications of those equations can produce a relativistic version.
Relativistic Linear Restoring Force
Clark, D.; Franklin, J.; Mann, N.
2012-01-01
We consider two different forms for a relativistic version of a linear restoring force. The pair comes from taking Hooke's law to be the force appearing on the right-hand side of the relativistic expressions: d"p"/d"t" or d"p"/d["tau"]. Either formulation recovers Hooke's law in the non-relativistic limit. In addition to these two forces, we…
Baker, S H; Roy, M; Gurman, S J; Binns, C
2009-05-06
It has been appreciated for some time that the novel properties of particles in the size range 1-10 nm are potentially exploitable in a range of applications. In order to ultimately produce commercial devices containing nanosized particles, it is necessary to develop controllable means of incorporating them into macroscopic samples. One way of doing this is to embed the nanoparticles in a matrix of a different material, by co-deposition for example, to form a nanocomposite film. The atomic structure of the embedded particles can be strongly influenced by the matrix. Since some of the key properties of materials, including magnetism, strongly depend on atomic structure, the ability to determine atomic structure in embedded nanoparticles is very important. This review focuses on nanoparticles, in particular magnetic nanoparticles, embedded in different metal matrices. Extended x-ray absorption fine structure (EXAFS) provides an excellent means of probing atomic structure in nanocomposite materials, and an overview of this technique is given. Its application in probing catalytic metal clusters is described briefly, before giving an account of the use of EXAFS in determining atomic structure in magnetic nanocomposite films. In particular, we focus on cluster-assembled films comprised of Fe and Co nanosized particles embedded in various metal matrices, and show how the crystal structure of the particles can be changed by appropriate choice of the matrix material. The work discussed here demonstrates that combining the results of structural and magnetic measurements, as well as theoretical calculations, can play a significant part in tailoring the properties of new magnetic cluster-assembled materials.
Relativistic Fractal Cosmologies
Ribeiro, Marcelo B
2009-01-01
This article reviews an approach for constructing a simple relativistic fractal cosmology whose main aim is to model the observed inhomogeneities of the distribution of galaxies by means of the Lemaitre-Tolman solution of Einstein's field equations for spherically symmetric dust in comoving coordinates. This model is based on earlier works developed by L. Pietronero and J.R. Wertz on Newtonian cosmology, whose main points are discussed. Observational relations in this spacetime are presented, together with a strategy for finding numerical solutions which approximate an averaged and smoothed out single fractal structure in the past light cone. Such fractal solutions are shown, with one of them being in agreement with some basic observational constraints, including the decay of the average density with the distance as a power law (the de Vaucouleurs' density power law) and the fractal dimension in the range 1 <= D <= 2. The spatially homogeneous Friedmann model is discussed as a special case of the Lemait...
Seba Sara Varghese
2016-12-01
Full Text Available The structural, energetic, and electronic properties of single-layer graphene doped with boron and nitrogen atoms with varying doping concentrations and configurations have been investigated here via first-principles density functional theory calculations. It was found that the band gap increases with an increase in doping concentration, whereas the energetic stability of the doped systems decreases with an increase in doping concentration. It was observed that both the band gaps and the cohesive energies also depend on the atomic configurations considered for the substitutional dopants. Stability was found to be higher in N-doped graphene systems as compared to B-doped graphene systems. The electronic structures of B- and N-doped graphene systems were also found to be strongly influenced by the positioning of the dopant atoms in the graphene lattice. The systems with dopant atoms at alternate sublattices have been found to have the lowest cohesive energies and therefore form the most stable structures. These results indicate an ability to adjust the band gap as required using B and N atoms according to the choice of the supercell, i.e., the doping density and substitutional dopant sites, which could be useful in the design of graphene-based electronic and optical devices.
Local atomic structure in tetragonal pure ZrO{sub 2} nanopowders
Acuna, Leandro M.; Lamas, Diego G.; Fuentes, Rodolfo O.; Fabregas, Ismael O. [CITEFA-CONICET, Villa Martelli, Provincia de Buenos Aires (AR). CINSO (Centro de Investigaciones en Solidos); Fantini, Marcia C.A.; Craievich, Aldo F. [Universidade de Sao Paulo (Brazil). Inst. de Fisica; Prado, Rogerio J. [Universidade Federal de Mato Grosso (UFMT), Cuiaba (Brazil). Inst. de Fisica
2010-04-15
The local atomic structures around the Zr atom of pure (undoped) ZrO{sub 2} nanopowders with different average crystallite sizes, ranging from 7 to 40 nm, have been investigated. The nanopowders were synthesized by different wetchemical routes, but all exhibit the high-temperature tetragonal phase stabilized at room temperature, as established by synchrotron radiation X-ray diffraction. The extended X-ray absorption fine structure (EXAFS) technique was applied to analyze the local structure around the Zr atoms. Several authors have studied this system using the EXAFS technique without obtaining a good agreement between crystallographic and EXAFS data. In this work, it is shown that the local structure of ZrO{sub 2} nanopowders can be described by a model consisting of two oxygen subshells (4+4 atoms) with different Zr-O distances, in agreement with those independently determined by X-ray diffraction. However, the EXAFS study shows that the second oxygen subshell exhibits a Debye-Waller (DW) parameter much higher than that of the first oxygen subshell, a result that cannot be explained by the crystallographic model accepted for the tetragonal phase of zirconia-based materials. However, as proposed by other authors, the difference in the DW parameters between the two oxygen subshells around the Zr atoms can be explained by the existence of oxygen displacements perpendicular to the z direction; these mainly affect the second oxygen subshell because of the directional character of the EXAFS DW parameter, in contradiction to the crystallographic value. It is also established that this model is similar to another model having three oxygen subshells, with a 4+2+2 distribution of atoms, with only one DW parameter for all oxygen subshells. Both models are in good agreement with the crystal structure determined by X-ray diffraction experiments. (orig.)
MALFLIET, R
1993-01-01
We discuss the present status of relativistic transport theory. Special emphasis is put on problems of topical interest: hadronic features, thermodynamical consistent approximations and spectral properties.
Compound semiconductor alloys: From atomic-scale structure to bandgap bowing
Schnohr, C. S., E-mail: c.schnohr@uni-jena.de [Institut für Festkörperphysik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena (Germany)
2015-09-15
Compound semiconductor alloys such as In{sub x}Ga{sub 1−x}As, GaAs{sub x}P{sub 1−x}, or CuIn{sub x}Ga{sub 1−x}Se{sub 2} are increasingly employed in numerous electronic, optoelectronic, and photonic devices due to the possibility of tuning their properties over a wide parameter range simply by adjusting the alloy composition. Interestingly, the material properties are also determined by the atomic-scale structure of the alloys on the subnanometer scale. These local atomic arrangements exhibit a striking deviation from the average crystallographic structure featuring different element-specific bond lengths, pronounced bond angle relaxation and severe atomic displacements. The latter, in particular, have a strong influence on the bandgap energy and give rise to a significant contribution to the experimentally observed bandgap bowing. This article therefore reviews experimental and theoretical studies of the atomic-scale structure of III-V and II-VI zincblende alloys and I-III-VI{sub 2} chalcopyrite alloys and explains the characteristic findings in terms of bond length and bond angle relaxation. Different approaches to describe and predict the bandgap bowing are presented and the correlation with local structural parameters is discussed in detail. The article further highlights both similarities and differences between the cubic zincblende alloys and the more complex chalcopyrite alloys and demonstrates that similar effects can also be expected for other tetrahedrally coordinated semiconductors of the adamantine structural family.
2006-05-16
clearly reflected in the evolution of the structure function. In just 3–4 ps the peaks characteristic of the fcc structure dis- appear and the structure...apparent in the figure. The diffraction peaks from 111 and 311 atomic planes, present in the original fcc structure , shift in the direction of smaller Q...the fcc crystalline structure. Each peak in Gr corresponds to a specific interatomic distance between a pair of atoms in a perfect fcc structure . For
Tsai, Chin-Chung
1998-01-01
Explores the interrelationships between students' general science achievement, scientific epistemological beliefs, and cognitive structure outcomes derived from instruction of basic atomic theory. Contains 19 references. (DDR)
On the relativistic mass function and averaging in cosmology
Ostrowski, Jan J; Roukema, Boudewijn F
2016-01-01
The general relativistic description of cosmological structure formation is an important challenge from both the theoretical and the numerical point of views. In this paper we present a brief prescription for a general relativistic treatment of structure formation and a resulting mass function on galaxy cluster scales in a highly generic scenario. To obtain this we use an exact scalar averaging scheme together with the relativistic generalization of Zel'dovich's approximation (RZA) that serves as a closure condition for the averaged equations.
Electronic structure of graphene nanoribbons doped with nitrogen atoms: a theoretical insight.
Torres, A E; Fomine, S
2015-04-28
The electronic structure of graphene nanoribbons doped with a graphitic type of nitrogen atoms has been studied using B3LYP, B2PLYP and CAS methods. In all but one case the restricted B3LYP solutions were unstable and the CAS calculations provided evidence for the multiconfigurational nature of the ground state with contributions from two dominant configurations. The relative stability of the doped nanoribbons depends mostly on the mutual position of the dopant atoms and notably less on the position of nitrogen atoms within the nanoribbon. N-graphitic doping affects cationic states much more than anionic ones due the participation of the nitrogen atoms in the stabilization of the positive charge, resulting in a drop in ionization energies (IPs) for N-graphitic doped systems. Nitrogen atoms do not participate in the negative charge stabilization of anionic species and, therefore, the doping does not affect the electron affinities (EAs). The unrestricted B3LYP method is the method of choice for the calculation of IPs and EAs. Restricted B3LYP and B2PLYP produces unreliable results for both IPs and EAs while CAS strongly underestimates the electron affinities. This is also true for the reorganization energies where restricted B3LYP produces qualitatively incorrect results. Doping changes the reorganization energy of the nanoribbons; the hole reorganization energy is generally higher than the corresponding electron reorganization energy due to the participation of nitrogen atoms in the stabilization of the positive charge.
On Lorentz invariants in relativistic magnetic reconnection
Yang, Shu-Di; Wang, Xiao-Gang
2016-08-01
Lorentz invariants whose nonrelativistic correspondences play important roles in magnetic reconnection are discussed in this paper. Particularly, the relativistic invariant of the magnetic reconnection rate is defined and investigated in a covariant two-fluid model. Certain Lorentz covariant representations for energy conversion and magnetic structures in reconnection processes are also investigated. Furthermore, relativistic measures for topological features of reconnection sites, particularly magnetic nulls and separatrices, are analyzed.
Do General Physics Textbooks Discuss Scientists' Ideas about Atomic Structure? A Case in Korea
Niaz, Mansoor; Kwon, Sangwoon; Kim, Nahyun; Lee, Gyoungho
2013-01-01
Research in science education has recognized the importance of teaching atomic structure within a history and philosophy of science perspective. The objective of this study is to evaluate general physics textbooks published in Korea based on the eight criteria developed in previous research. The result of this study shows that Korean general…
Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms
Martínez-Santiago, Oscar; Marrero-Ponce, Yovani; Barigye, Stephen J.; Le Thi Thu, Huong; Torres, F. Javier; Zambrano, Cesar H.; Muñiz Olite, Jorge L.; Cruz-Monteagudo, Maykel; Vivas-Reyes, Ricardo; Vázquez Infante, Liliana; Artiles Martínez, Luis M.
2016-01-01
This report examines the interpretation of the Graph Derivative Indices (GDIs) from three different perspectives (i.e., in structural, steric and electronic terms). It is found that the individual vertex frequencies may be expressed in terms of the geometrical and electronic reactivity of the atoms and bonds, respectively. On the other hand, it is demonstrated that the GDIs are sensitive to progressive structural modifications in terms of: size, ramifications, electronic richness, conjugation effects and molecular symmetry. Moreover, it is observed that the GDIs quantify the interaction capacity among molecules and codify information on the activation entropy. A structure property relationship study reveals that there exists a direct correspondence between the individual frequencies of atoms and Hückel’s Free Valence, as well as between the atomic GDIs and the chemical shift in NMR, which collectively validates the theory that these indices codify steric and electronic information of the atoms in a molecule. Taking in consideration the regularity and coherence found in experiments performed with the GDIs, it is possible to say that GDIs possess plausible interpretation in structural and physicochemical terms. PMID:27240357
Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms
Oscar Martínez-Santiago
2016-05-01
Full Text Available This report examines the interpretation of the Graph Derivative Indices (GDIs from three different perspectives (i.e., in structural, steric and electronic terms. It is found that the individual vertex frequencies may be expressed in terms of the geometrical and electronic reactivity of the atoms and bonds, respectively. On the other hand, it is demonstrated that the GDIs are sensitive to progressive structural modifications in terms of: size, ramifications, electronic richness, conjugation effects and molecular symmetry. Moreover, it is observed that the GDIs quantify the interaction capacity among molecules and codify information on the activation entropy. A structure property relationship study reveals that there exists a direct correspondence between the individual frequencies of atoms and Hückel’s Free Valence, as well as between the atomic GDIs and the chemical shift in NMR, which collectively validates the theory that these indices codify steric and electronic information of the atoms in a molecule. Taking in consideration the regularity and coherence found in experiments performed with the GDIs, it is possible to say that GDIs possess plausible interpretation in structural and physicochemical terms.
Understanding the proton radius puzzle: Nuclear structure effects in light muonic atoms
Ji, Chen; Dinur, Nir Nevo; Bacca, Sonia; Barnea, Nir
2015-01-01
We present calculations of nuclear structure effects to the Lamb shift in light muonic atoms. We adopt a modern ab-initio approach by combining state-of-the-art nuclear potentials with the hyperspherical harmonics method. Our calculations are instrumental to the determination of nuclear charge radii in the Lamb shift measurements, which will shed light on the proton radius puzzle.
Sunyono; Yuanita, L.; Ibrahim, M.
2015-01-01
The aim of this research is identify the effectiveness of a multiple representation-based learning model, which builds a mental model within the concept of atomic structure. The research sample of 108 students in 3 classes is obtained randomly from among students of Mathematics and Science Education Studies using a stratified random sampling…
Current State of Web Sites in Science Education--Focus on Atomic Structure.
Tuvi, Inbal; Nachmias, Rafi
2001-01-01
Explores to what extent the web's advanced graphical tools and computational power are implemented in science education. Focuses on the pedagogical and technological characteristics of web sites attempting to teach the subject of atomic structure. (Contains 33 references.) (Author/YDS)
Do General Physics Textbooks Discuss Scientists' Ideas about Atomic Structure? A Case in Korea
Niaz, Mansoor; Kwon, Sangwoon; Kim, Nahyun; Lee, Gyoungho
2013-01-01
Research in science education has recognized the importance of teaching atomic structure within a history and philosophy of science perspective. The objective of this study is to evaluate general physics textbooks published in Korea based on the eight criteria developed in previous research. The result of this study shows that Korean general…
Atomic structure and phason modes of the Sc-Zn icosahedral quasicrystal.
Yamada, Tsunetomo; Takakura, Hiroyuki; Euchner, Holger; Pay Gómez, Cesar; Bosak, Alexei; Fertey, Pierre; de Boissieu, Marc
2016-07-01
The detailed atomic structure of the binary icosahedral (i) ScZn7.33 quasicrystal has been investigated by means of high-resolution synchrotron single-crystal X-ray diffraction and absolute scale measurements of diffuse scattering. The average atomic structure has been solved using the measured Bragg intensity data based on a six-dimensional model that is isostructural to the i-YbCd5.7 one. The structure is described with a quasiperiodic packing of large Tsai-type rhombic triacontahedron clusters and double Friauf polyhedra (DFP), both resulting from a close-packing of a large (Sc) and a small (Zn) atom. The difference in chemical composition between i-ScZn7.33 and i-YbCd5.7 was found to lie in the icosahedron shell and the DFP where in i-ScZn7.33 chemical disorder occurs on the large atom sites, which induces a significant distortion to the structure units. The intensity in reciprocal space displays a substantial amount of diffuse scattering with anisotropic distribution, located around the strong Bragg peaks, that can be fully interpreted as resulting from phason fluctuations, with a ratio of the phason elastic constants K 2/K 1 = -0.53, i.e. close to a threefold instability limit. This induces a relatively large perpendicular (or phason) Debye-Waller factor, which explains the vanishing of 'high-Q perp' reflections.
Kalesaki, E.; Evers, W.H.; Vanmaekelbergh, D.; Delerue, C.
2013-01-01
The electronic structure of recently synthesized square superlattices with atomic coherence composed of PbSe, CdSe, or CdTe nanocrystals (NCs) attached along {100} facets is investigated using tight-binding calculations. In experimental realizations of these systems [W. H. Evers et al., Nano Lett. 1
Imaging the atomic surface structures of CeO2 nanoparticles
Lin, Yuyuan [Northwestern University, Evanston; Wu, Zili [ORNL; Wen, Jianguo [Argonne National Laboratory (ANL); Poeppelmeier, Kenneth R [Northwestern University, Evanston; Marks, Laurence D [Northwestern University, Evanston
2014-01-01
Atomic surface structures of CeO2 nanoparticles are under debate owing to the lack of clear experimental determination of the positions of the surface oxygen atoms. Particularly controversial is the (100) surface structure of this material. In this study, with oxygen atoms clearly observed using aberration corrected high resolution electron microscopy, we determined the atomic structures of the (100), (110) and (111) surfaces of CeO2 nanocubes. The predominantly exposed (100) surface has a mixture of Ce, O, and reduced CeO terminations, underscoring the complex structures of this polar surface that previously was often oversimplified. The (110) surface shows saw-like (111) nanofacets and flat CeO2-x terminations with oxygen vacancies. The (111) surface has an O termination. As these three low index surfaces are the most often exposed facets in the majority of CeO2 nanoparticles, these findings can be extended to the surfaces of differently shaped CeO2 nanoparticles as well as provide insight about face-selective catalysis.
Campbellová, Anna; Ondráček, Martin; Pou, Pablo; Pérez, Rubén; Klapetek, Petr; Jelínek, Pavel
2011-07-22
A Si adatom on a Si(111)-(7 × 7) reconstructed surface is a typical atomic feature that can rather easily be imaged by a non-contact atomic force microscope (nc-AFM) and can be thus used to test the atomic resolution of the microscope. Based on our first principles density functional theory (DFT) calculations, we demonstrate that the structure of the termination of the AFM tip plays a decisive role in determining the appearance of the adatom image. We show how the AFM image changes depending on the tip-surface distance and the composition of the atomic apex at the end of the tip. We also demonstrate that contaminated tips may give rise to image patterns displaying so-called 'sub-atomic' features even in the attractive force regime.
Electronic structures and magnetic properties of rare-earth-atom-doped BNNTs
Ren, Juan; Zhang, Ning-Chao; Wang, Peng; Ning, Chao; Zhang, Hong; Peng, Xiao-Juan
2016-04-01
Stable geometries, electronic structures, and magnetic properties of (8,0) and (4,4) single-walled BN nanotubes (BNNTs) doped with rare-earth (RE) atoms are investigated using the first-principles pseudopotential plane wave method with density functional theory (DFT). The results show that these RE atoms can be effectively doped in BNNTs with favorable energies. Because of the curvature effect, the values of binding energy for RE-atom-doped (4,4) BNNTs are larger than those of the same atoms on (8,0) BNNTs. Electron transfer between RE-5 d, 6 s, and B-2 p, N-2 p orbitals was also observed. Furthermore, electronic structures and magnetic properties of BNNTs can be modified by such doping. The results show that the adsorption of Ce, Pm, Sm, and Eu atoms can induce magnetization, while no magnetism is observed when BNNTs are doped with La. These results are useful for spintronics applications and for developing magnetic nanostructures.
Paschen-Back effect involving atomic fine and hyperfine structure states
Sowmya, K.; Nagendra, K. N.; Sampoorna, M.; Stenflo, J. O.
2015-10-01
The linear polarization in spectral lines produced by coherent scattering is significantly modified by the quantum interference between the atomic states in the presence of a magnetic field. When magnetic fields produce a splitting which is of the order of or greater than the fine or hyperfine structure splittings, we enter the Paschen-Back effect (PBE) regime, in which the magnetic field dependence of the Zeeman splittings and transition amplitudes becomes non-linear. In general, PBE occurs for sufficiently strong fields when the fine structure states are involved and for weak fields in the case of hyperfine structure states. In this work, we apply the recently developed theory of PBE in the atomic fine and hyperfine structure states including the effects of partial frequency redistribution to the case of Li i 6708 Å doublet. We explore the signatures of PBE in a single scattering event and their applicability to the solar magnetic field diagnostics.
Klein, Dionne C.G., E-mail: dionne.c.g.klein@ntnu.no [Department of Physics, Norwegian University of Science and Technology, N-7491, Trondheim (Norway); Department of Cancer Research and Molecular Medicine, Norwegian University of Science and Technology, N-7489, Trondheim (Norway); Latz, Eicke [Department of Cancer Research and Molecular Medicine, Norwegian University of Science and Technology, N-7489, Trondheim (Norway); Division of Infectious Diseases and Immunology, University of Massachusetts Medical School, 364 Plantation Street, Worcester, MA 01605 (United States); Institute of Innate Immunity, University Hospitals, University of Bonn, Sigmund-Freud-Str. 25, 53127 Bonn (Germany); Espevik, Terje [Department of Cancer Research and Molecular Medicine, Norwegian University of Science and Technology, N-7489, Trondheim (Norway); Stokke, Bjorn T. [Department of Physics, Norwegian University of Science and Technology, N-7491, Trondheim (Norway)
2010-05-15
Immunostimulatory CpG-DNA activates the innate immune system by binding to Toll-like receptor 9. Structurally different CpG-containing oligonucleotides trigger a different type of immune response while activating the same receptor. We therefore investigated the higher order structure of two different classes of immunostimulatory CpG-DNA. Class A, which contains a partly self-complementary sequence and poly-G ends, forms duplexes and nanoparticles in salt solution, while class B, which does not contain these features and is purely linear, does not form a duplex or nanoparticles. Results obtained here by high-resolution atomic force microscopy of classes A and B CpG-DNA, reflect these differences in secondary structure. Detailed structural analysis of the atomic force microscopy topographs is presented for two different sample preparation methods.
The structural and electronic properties of metal atoms adsorbed on graphene
Liu, Wenjiang; Zhang, Cheng; Deng, Mingsen; Cai, Shaohong
2017-09-01
Based on density functional theory (DFT), we studied the structural and electronic properties of seven different metal atoms adsorbed on graphene (M + graphene). The geometries, adsorption energies, density of states (DOS), band structures, electronic dipole moment, magnetic moment and work function (WF) of M + graphene were calculated. The adsorption energies ΔE indicated that Li, Na, K, Ca and Fe adsorbed on graphene were tending to form stable structures. However, diffusion would occur on Cu and Ag adsorbed on graphene. In addition, the electronic structure near the Fermi level of graphene was significantly affected by Fe (Cu and Ag), compared with Li (Na, K and Ca). The electronic dipole moment and magnetic moment of M + graphene were sensitive to the adsorbed metal atoms. Moreover, we found electropositive (electronegative) adsorption can decrease (increase) the WF of the surface. Specially, the WF of Ag + graphene and Fe + graphene would increase because surface dipole moment make a contribution to electron.
Rehman, M. A.; Qureshi, M. N. S. [Department of Physics, GC University, Kachery Road, Lahore 54000 (Pakistan); Shah, H. A. [Department of Physics, Forman Christian College, Ferozepur Road, Lahore 54600 (Pakistan); Masood, W. [COMSATS, Institute of Information Technology, Park Road, Chak Shehzad, Islamabad 44000 (Pakistan); National Centre for Physics (NCP) Shahdra Valley Road, Islamabad (Pakistan)
2015-10-15
Nonlinear circularly polarized Alfvén waves are studied in magnetized nonrelativistic, relativistic, and ultrarelativistic degenerate Fermi plasmas. Using the quantum hydrodynamic model, Zakharov equations are derived and the Sagdeev potential approach is used to investigate the properties of the electromagnetic solitary structures. It is seen that the amplitude increases with the increase of electron density in the relativistic and ultrarelativistic cases but decreases in the nonrelativistic case. Both right and left handed waves are considered, and it is seen that supersonic, subsonic, and super- and sub-Alfvénic solitary structures are obtained for different polarizations and under different relativistic regimes.
Relativistic quantum mechanics; Mecanique quantique relativiste
Ollitrault, J.Y. [CEA Saclay, 91 - Gif-sur-Yvette (France). Service de Physique Theorique]|[Universite Pierre et Marie Curie, 75 - Paris (France)
1998-12-01
These notes form an introduction to relativistic quantum mechanics. The mathematical formalism has been reduced to the minimum in order to enable the reader to calculate elementary physical processes. The second quantification and the field theory are the logical followings of this course. The reader is expected to know analytical mechanics (Lagrangian and Hamiltonian), non-relativistic quantum mechanics and some basis of restricted relativity. The purpose of the first 3 chapters is to define the quantum mechanics framework for already known notions about rotation transformations, wave propagation and restricted theory of relativity. The next 3 chapters are devoted to the application of relativistic quantum mechanics to a particle with 0,1/5 and 1 spin value. The last chapter deals with the processes involving several particles, these processes require field theory framework to be thoroughly described. (A.C.) 2 refs.
General relativistic observables for the ACES experiment
Turyshev, Slava G; Toth, Viktor T
2015-01-01
We develop a high-precision model for relativistic observables of the Atomic Clock Ensemble in Space (ACES) experiment on the International Space Station (ISS). We develop all relativistic coordinate transformations that are needed to describe the motion of ACES in Earth orbit and to compute observable quantities. We analyze the accuracy of the required model as it applies to the proper-to-coordinate time transformations, light time equation, and spacecraft equations of motion. We consider various sources of nongravitational noise and their effects on ACES. We estimate the accuracy of orbit reconstruction that is needed to satisfy the ACES science objectives. Based on our analysis, we derive models for the relativistic observables of ACES, which also account for the contribution of atmospheric drag on the clock rate. We include the Earth's oblateness coefficient $J_2$ and the effects of major nongravitational forces on the orbit of the ISS. We demonstrate that the ACES reference frame is pseudo-inertial at th...
Single-molecule reconstruction of oligonucleotide secondary structure by atomic force microscopy.
Pyne, Alice; Thompson, Ruth; Leung, Carl; Roy, Debdulal; Hoogenboom, Bart W
2014-08-27
Based on soft-touch atomic force microscopy, a method is described to reconstruct the secondary structure of single extended biomolecules, without the need for crystallization. The method is tested by accurately reproducing the dimensions of the B-DNA crystal structure. Importantly, intramolecular variations in groove depth of the DNA double helix are resolved, which would be inaccessible for methods that rely on ensemble-averaging.
Towards relativistic quantum geometry
Ridao, Luis Santiago [Instituto de Investigaciones Físicas de Mar del Plata (IFIMAR), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Mar del Plata (Argentina); Bellini, Mauricio, E-mail: mbellini@mdp.edu.ar [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Mar del Plata, Funes 3350, C.P. 7600, Mar del Plata (Argentina); Instituto de Investigaciones Físicas de Mar del Plata (IFIMAR), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Mar del Plata (Argentina)
2015-12-17
We obtain a gauge-invariant relativistic quantum geometry by using a Weylian-like manifold with a geometric scalar field which provides a gauge-invariant relativistic quantum theory in which the algebra of the Weylian-like field depends on observers. An example for a Reissner–Nordström black-hole is studied.
Petkov, Valeri; Prasai, Binay; Shan, Shiyao; Ren, Yang; Wu, Jinfang; Cronk, Hannah; Luo, Jin; Zhong, Chuan-Jian
2016-05-01
Here we present the results from a study aimed at clarifying the relationship between the atomic structure and activity of nanocatalysts for chemical reactions driving fuel cells, such as the oxygen reduction reaction (ORR). In particular, using in operando high-energy X-ray diffraction (HE-XRD) we tracked the evolution of the atomic structure and activity of noble metal-transition metal (NM-TM) nanocatalysts for ORR as they function at the cathode of a fully operational proton exchange membrane fuel cell (PEMFC). Experimental HE-XRD data were analysed in terms of atomic pair distribution functions (PDFs) and compared to the current output of the PEMFC, which was also recorded during the experiments. The comparison revealed that under actual operating conditions, NM-TM nanocatalysts can undergo structural changes that differ significantly in both length-scale and dynamics and so can suffer losses in their ORR activity that differ significantly in both character and magnitude. Therefore we argue that strategies for reducing ORR activity losses should implement steps for achieving control not only over the length but also over the time-scale of the structural changes of NM-TM NPs that indeed occur during PEMFC operation. Moreover, we demonstrate how such a control can be achieved and thereby the performance of PEMFCs improved considerably. Last but not least, we argue that the unique capabilities of in operando HE-XRD coupled to atomic PDF analysis to characterize active nanocatalysts inside operating fuel cells both in a time-resolved manner and with atomic level resolution, i.e. in 4D, can serve well the ongoing search for nanocatalysts that deliver more with less platinum.Here we present the results from a study aimed at clarifying the relationship between the atomic structure and activity of nanocatalysts for chemical reactions driving fuel cells, such as the oxygen reduction reaction (ORR). In particular, using in operando high-energy X-ray diffraction (HE
Nanoscale structure and atomic disorder in the iron-based chalcogenides.
Saini, Naurang Lal
2013-02-01
The multiband iron-based superconductors have layered structure with a phase diagram characterized by a complex interplay of charge, spin and lattice excitations, with nanoscale atomic structure playing a key role in their fundamental electronic properties. In this paper, we briefly review nanoscale structure and atomic disorder in iron-based chalcogenide superconductors. We focus on the Fe(Se,S)1-x Te x (11-type) and K0.8Fe1.6Se2 (122-type) systems, discussing their local structure obtained by extended x-ray absorption fine structure. Local structure studies on the Fe(Se,S)1-x Te x system reveal clear nanoscale phase separation characterized by coexisting components of different atomic configurations, similar to the case of random alloys. In fact, the Fe-Se/S and Fe-Te distances in the ternary Fe(Se,S)1-x Te x are found to be closer to the respective distances in the binary FeSe/FeS and FeTe systems, showing significant divergence of the local structure from the average one. The observed features are characteristic of ternary random alloys, indicating breaking of the local symmetry in these materials. On the other hand, K0.8Fe1.6Se2 is known for phase separation in an iron-vacancy ordered phase and an in-plane compressed lattice phase. The local structure of these 122-type chalcogenides shows that this system is characterized by a large local disorder. Indeed, the experiments suggest a nanoscale glassy phase in K0.8Fe1.6Se2, with the superconductivity being similar to the granular materials. While the 11-type structure has no spacer layer, the 122-type structure contains intercalated atoms unlike the 1111-type REFeAsO (RE = rare earth) oxypnictides, having well-defined REO spacer layers. It is clear that the interlayer atomic correlations in these iron-based superconducting structures play an important role in structural stability as well as superconductivity and magnetism.
Infrared image recognition based on structure sparse and atomic sparse parallel
Wu, Yalu; Li, Ruilong; Xu, Yi; Wang, Liping
2015-12-01
Use the redundancy of the super complete dictionary can capture the structural features of the image effectively, can achieving the effective representation of the image. However, the commonly used atomic sparse representation without regard the structure of the dictionary and the unrelated non-zero-term in the process of the computation, though structure sparse consider the structure feature of dictionary, the majority coefficients of the blocks maybe are non-zero, it may affect the identification efficiency. For the disadvantages of these two sparse expressions, a weighted parallel atomic sparse and sparse structure is proposed, and the recognition efficiency is improved by the adaptive computation of the optimal weights. The atomic sparse expression and structure sparse expression are respectively, and the optimal weights are calculated by the adaptive method. Methods are as follows: training by using the less part of the identification sample, the recognition rate is calculated by the increase of the certain step size and t the constraint between weight. The recognition rate as the Z axis, two weight values respectively as X, Y axis, the resulting points can be connected in a straight line in the 3 dimensional coordinate system, by solving the highest recognition rate, the optimal weights can be obtained. Through simulation experiments can be known, the optimal weights based on adaptive method are better in the recognition rate, weights obtained by adaptive computation of a few samples, suitable for parallel recognition calculation, can effectively improve the recognition rate of infrared images.
Atomic structure and handedness of the building block of a biological assembly.
Loquet, Antoine; Habenstein, Birgit; Chevelkov, Veniamin; Vasa, Suresh Kumar; Giller, Karin; Becker, Stefan; Lange, Adam
2013-12-26
Noncovalent supramolecular assemblies possess in general several unique subunit-subunit interfaces.The basic building block of such an assembly consists of several subunits and contains all unique interfaces. Atomic-resolution structures of monomeric subunits are typically accessed by crystallography or solution NMR and fitted into electron microscopy density maps. However, the structure of the intact building block in the assembled state remains unknown with this hybrid approach. Here, we present the solid-state NMR atomic structure of the building block of the type III secretion system needle. The building block structure consists of a homotetrameric subunit complex with three unique supramolecular interfaces. Side-chain positions at the interfaces were solved at atomic detail. The high-resolution structure reveals unambiguously the helical handedness of the assembly, determined to be right-handed for the type III secretion system needle.Additionally, the axial rise per subunit could be extracted from the tetramer structure and independently validated by mass-per-length measurements.
Atomic-scale structure of single-layer MoS2 nanoclusters
Helveg, S.; Lauritsen, J. V.; Lægsgaard, E.
2000-01-01
We have studied using scanning tunneling microscopy (STM) the atomic-scale realm of molybdenum disulfide (MoS2) nanoclusters, which are of interest as a model system in hydrodesulfurization catalysis. The STM gives the first real space images of the shape and edge structure of single-layer MoS2 n...... nanoparticles synthesized on Au(lll), and establishes a new picture of the active edge sires of the nanoclusters. The results demonstrate a way to get detailed atomic-scale information on catalysts in general....
Quantum spacetime fluctuations: Lamb Shift and hyperfine structure of the hydrogen atom
Rivas, Juan Israel; Goeklue, Ertan
2011-01-01
We consider the consequences of the presence of metric fluctuations upon the properties of a hydrogen atom. Particularly, we introduce these metric fluctuations in the corresponding effective Schroedinger equation and deduce the modifications that they entail upon the hyperfine structure related to a hydrogen atom. We will find the change that these effects imply for the ground state energy of the system and obtain a bound for its size comparing our theoretical predictions against the experimental uncertainty reported in the literature. In addition, we analyze the corresponding Lamb shift effect emerging from these fluctuations of spacetime. Once again, we will set a bound to these oscillations resorting to the current experimental outcomes
Structure and bonding at the atomic scale by scanning transmission electron microscopy.
Muller, David A
2009-04-01
A new generation of electron microscopes is able to explore the microscopic properties of materials and devices as diverse as transistors, turbine blades and interfacial superconductors. All of these systems are made up of dissimilar materials that, where they join at the atomic scale, display very different behaviour from what might be expected of the bulk materials. Advances in electron optics have enabled the imaging and spectroscopy of these buried interface states and other nanostructures with atomic resolution. Here I review the capabilities, prospects and ultimate limits for the measurement of physical and electronic properties of nanoscale structures with these new microscopes.
Xie, Jianming; Wang, Lei; Wu, Ning; Schultz, Peter G.
2008-07-15
Translation systems and other compositions including orthogonal aminoacyl tRNA-synthetases that preferentially charge an orthogonal tRNA with an iodinated or brominated amino acid are provided. Nucleic acids encoding such synthetases are also described, as are methods and kits for producing proteins including heavy atom-containing amino acids, e.g., brominated or iodinated amino acids. Methods of determining the structure of a protein, e.g., a protein into which a heavy atom has been site-specifically incorporated through use of an orthogonal tRNA/aminoacyl tRNA-synthetase pair, are also described.
Correspondences between the Classical Electrostatic Thomson Problem and Atomic Electronic Structure
LaFave, Tim
2014-01-01
Correspondences between the Thomson Problem and atomic electron shell-filling patterns are observed as systematic non-uniformities in the distribution of potential energy necessary to change configurations of $N\\le 100$ electrons into discrete geometries of neighboring $N-1$ systems. These non-uniformities yield electron energy pairs, intra-subshell pattern similarities with empirical ionization energy, and a salient pattern that coincides with size-normalized empirical ionization energies. Spatial symmetry limitations on discrete charges constrained to a spherical volume are conjectured as underlying physical mechanisms responsible for shell-filling patterns in atomic electronic structure and the Periodic Law.
Structure and energetics of Ni clusters with up to 150 atoms
Grigoryan, V G
2003-01-01
We present a method (the Aufbau/Abbau method) for optimizing the structure of a whole series of clusters without making any assumptions on the structure. Subsequently, the method is combined with the embedded-atom method in determining the structure of the two energetically lowest isomers of Ni_N clusters with N up to 150. Finally, various analytical descriptors are introduced that are used in studying the overall shape of the clusters, their structure and stability, and possible growth and dissociation processes.
BAI Yong-Qiang; ZHU Xing; WU Jun-Zheng; BAI Wen-Guang
2011-01-01
@@ The pore structure of sandstone in an oil reservoir is investigated using atomic force microscopy(AFM).At nanoscale resolution,AFM images of sandstone show us the fine structure.The real height data of images display the three-dimensional space structure of sandstone effectively.The three-dimensional analysis results show that the AFM images of sandstone have unique characteristics that,like fingerprints,can identify different structural properties of sandstones.The results demonstrate that AFM is an effective method used to represent original sandstone in petroleum reservoirs,and may help geologists to appreciate the sandstone in oil reservoirs fully.
Prediction of atomic structure of Pt-based bimetallic nanoalloys by using genetic algorithm
Oh, Jung Soo; Nam, Ho-Seok; Choi, Jung-Hae; Lee, Seung-Cheol
2013-05-01
The atom-arrangements in Pt-based bimetallic nanoalloys were predicted by the combined use of genetic algorithm (GA) and molecular dynamics (MD) simulations. The nanoparticles of these nanoalloys were assumed to be a 3.5 nm-diameter truncated octahedron with Pt and noble metals of fixed composition ratio of 1:1. For the GA, a Python code, which concurrently linked with the MD method that uses the embedded atom method inter-atomic potentials, was developed for the prediction of the atom arrangements in these bimetallic nanoalloys. Successfully, the GA calculation predicted the core-shell structures for both Pt-Ag and Pt-Au nanoalloy, but an onion-like multilayered core-shell structure for Pt-Cu nanoalloy. The structural characteristics in the bimetallic nanoalloy were mainly due to the differences in the surface energy and cohesive energy between Pt and the other alloying metal elements and their miscibility gap and so on. Briefly, the prediction performance was analyzed to show the superior searching ability of GA.
The electrostatic profile of consecutive Cβ atoms applied to protein structure quality assessment
Chakraborty, Sandeep; Venkatramani, Ravindra; Rao, Basuthkar J.; Asgeirsson, Bjarni; Dandekar, Abhaya M.
2014-01-01
The structure of a protein provides insight into its physiological interactions with other components of the cellular soup. Methods that predict putative structures from sequences typically yield multiple, closely-ranked possibilities. A critical component in the process is the model quality assessing program (MQAP), which selects the best candidate from this pool of structures. Here, we present a novel MQAP based on the physical properties of sidechain atoms. We propose a method for assessing the quality of protein structures based on the electrostatic potential difference (EPD) of Cβ atoms in consecutive residues. We demonstrate that the EPDs of Cβ atoms on consecutive residues provide unique signatures of the amino acid types. The EPD of Cβ atoms are learnt from a set of 1000 non-homologous protein structures with a resolution cuto of 1.6 Å obtained from the PISCES database. Based on the Boltzmann hypothesis that lower energy conformations are proportionately sampled more, and on Annsen's thermodynamic hypothesis that the native structure of a protein is the minimum free energy state, we hypothesize that the deviation of observed EPD values from the mean values obtained in the learning phase is minimized in the native structure. We achieved an average specificity of 0.91, 0.94 and 0.93 on hg_structal, 4state_reduced and ig_structal decoy sets, respectively, taken from the Decoys `R' Us database. The source code and manual is made available at https://github.com/sanchak/mqap and permanently available on 10.5281/zenodo.7134. PMID:25506420
Lindquist, Beth A; Takeshita, Tyler Y; Dunning, Thom H
2016-05-05
Ozone (O3) and sulfur dioxide (SO2) are valence isoelectronic species, yet their properties and reactivities differ dramatically. In particular, O3 is highly reactive, whereas SO2 is chemically relatively stable. In this paper, we investigate serial addition of hydrogen atoms to both the terminal atoms of O3 and SO2 and to the central atom of these species. It is well-known that the terminal atoms of O3 are much more amenable to bond formation than those of SO2. We show that the differences in the electronic structure of the π systems in the parent triatomic species account for the differences in the addition of hydrogen atoms to the terminal atoms of O3 and SO2. Further, we find that the π system in SO2, which is a recoupled pair bond dyad, facilitates the addition of hydrogen atoms to the sulfur atom, resulting in stable HSO2 and H2SO2 species.
General relativistic corrections and non-Gaussianity
Villa, Eleonora; Matarrese, Sabino
2014-01-01
General relativistic cosmology cannot be reduced to linear relativistic perturbations superposed on an isotropic and homogeneous (Friedmann-Robertson-Walker) background, even though such a simple scheme has been successfully applied to analyse a large variety of phenomena (such as Cosmic Microwave Background primary anisotropies, matter clustering on large scales, weak gravitational lensing, etc.). The general idea of going beyond this simple paradigm is what characterises most of the efforts made in recent years: the study of second and higher-order cosmological perturbations including all general relativistic contributions -- also in connection with primordial non-Gaussianities -- the idea of defining large-scale structure observables directly from a general relativistic perspective, the various attempts to go beyond the Newtonian approximation in the study of non-linear gravitational dynamics, by using e.g., Post-Newtonian treatments, are all examples of this general trend. Here we summarise some of these ...
Relativistic calculation of dielectronic recombination for He-like krypton
Shi Xi-Heng; Wang Yan-Sen; Chen Chong-Yang; Gu Ming-Feng
2005-01-01
Dielectronic recombination (DR) cross sections and rate coefficients of He-like Kr are calculated employing the relativistic flexible atomic code, in which autoionization rates are calculated based on the relativistic distorted-wave approximation and the configuration interaction is considered. The Auger and total radiative rates of some strong resonances are listed and compared with the results from multiconfiguration Dirac-Fock and Hebrew University Lawrence Livermore Atomic Code methods. The n-3 scaling law is checked and used to extrapolate rate coefficients. We also show the variation of DR branching ratio with different DR resonances or atomic number Z. The effect of radiative cascades on DR cross sections are studied.
TUNABLE Band Structures of 2d Multi-Atom Archimedean-Like Phononic Crystals
Xu, Y. L.; Chen, C. Q.; Tian, X. G.
2012-06-01
Two dimensional multi-atom Archimedean-like phononic crystals (MAPCs) can be obtained by adding "atoms" at suitable positions in primitive cells of traditional simple lattices. Band structures of solid-solid and solid-air MAPCs are computed by the finite element method in conjunction with the Bloch theory. For the solid-solid system, our results show that the MAPCs can be suitably designed to split and shift band gaps of the corresponding traditional simple phononic crystal (i.e., with only one scatterer inside a primitive cell). For the solid-air system, the MAPCs have more and wider band gaps than the corresponding traditional simple phononic crystal. Numerical calculations for both solid-solid and solid-air MAPCs show that the band gap of traditional simple phononic crystal can be tuned by appropriately adding "atoms" into its primitive cell.
Diffraction of helium atom beams from a micro-structured reflection grating
Zhao, Bum Suk; Meijer, Gerard; Schoellkopf, Wieland [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany); Schulz, Stephan [Universitaet Ulm (Germany). Institut fuer Quanteninformationsverarbeitung
2008-07-01
We have observed high-resolution diffraction patterns of a thermal-energy helium-atom beam reflected from a micro-structured surface grating at grazing incidence. The grating has a periodicity of 20 {mu}m and consists of 10-{mu}m-wide Cr stripes patterned on a quartz substrate. Fully-resolved diffraction peaks up to the 7-th order are observed at grazing incidence angles up to 20 mrad. With changes in de Broglie wavelength or incidence angle the relative diffraction intensities show significant variations which are attributed to the atom-surface Casimir-van der Waals potential. In addition, the overall probability of coherent reflection is found to increase with increasing de Broglie wavelength and decreasing incidence angle. We discuss whether this behavior indicates quantum reflection at the long-range attractive branch of the atom-surface potential.
Shepherd, G. G.; Thuillier, G.; Solheim, B. H.; Chandra, S.; Cogger, L. L.; Duboin, M. L.; Evans, W. F. J.; Gattinger, R. L.; Gault, W. A.; Herse, M.
1993-01-01
WINDII, the Wind Imaging Interferometer on the Upper Atmosphere Research Satellite, began atmospheric observations on September 28, 1991 and since then has been collecting data on winds, temperatures and emissions rates from atomic, molecular and ionized oxygen species, as well as hydroxyl. The validation of winds and temperatures is not yet complete, and scientific interpretation has barely begun, but the dominant characteristic of these data so far is the remarkable structure in the emission rate from the excited species produced by the recombination of atomic oxygen. The latitudinal and temporal variability has been noted before by many others. In this preliminary report on WINDII results we draw attention to the dramatic longitudinal variations of planetary wave character in atomic oxygen concentration, as reflected in the OI 557.7 nm emission, and to similar variations seen in the Meine1 hydroxyl band emission.