Equalization of interatomic distances in polymorphous transformations under pressure

1994 ◽  
Vol 35 (3) ◽  
pp. 391-393 ◽  
Author(s):  
S. S. Batsanov
Keyword(s):  
Interatomic Distances ◽  
Polymorphous Transformations

Atomic orientation effects in proton stopping at low velocity

1983 ◽  
Vol 41 ◽  
pp. 708-709
Author(s):  
Kin Lam
Keyword(s):  
Polycrystalline Material ◽  
Charged Particles ◽  
Target Material ◽  
Stopping Power ◽  
Low Velocity ◽  
Electronic Density ◽  
Interatomic Distances ◽  
Frame Work ◽  
Image Position ◽  
Atomic Orientation

The energy of moving ions in solid is dependent on the electronic density as well as the atomic structural properties of the target material. These factors contribute to the observable effects in polycrystalline material using the scanning ion microscope. Here we outline a method to investigate the dependence of low velocity proton stopping on interatomic distances and orientations.The interaction of charged particles with atoms in the frame work of the Fermi gas model was proposed by Lindhard. For a system of atoms, the electronic Lindhard stopping power can be generalized to the formwhere the stopping power function is defined as

Some Aspects of Exelfs Analysis in the Electron Microscope

1980 ◽  
Vol 38 ◽  
pp. 118-119
Author(s):  
D. E. Johnson ◽  
S. Csillag
Keyword(s):  
Fine Structure ◽  
Electron Microscope ◽  
Energy Loss ◽  
Analytical Electron Microscopy ◽  
Interference Effects ◽  
Interatomic Distances ◽  
X Ray ◽  
Structure Information ◽  
Microanalytical Technique ◽  
Analytical Electron

Recently, the applications area of analytical electron microscopy has been extended to include the study of Extended Energy Loss Fine Structure (EXELFS). Modulations past an ionization edge in the energy loss spectrum (EXELFS), contain atomic fine structure information similar to Extended X-ray Absorbtion Fine Structure (EXAFS). At low momentum transfer the main contribution to these modulations comes from interference effects between the outgoing excited inner shell electron waves and electron waves backscattered from the surrounding atoms. The ability to obtain atomic fine structure information (such as interatomic distances) combined with the spatial resolution of an electron microscope is unique and makes EXELFS an important microanalytical technique.

scholarly journals Quantum Calculations on Ion Channels: Why Are They More Useful Than Classical Calculations, and for Which Processes Are They Essential?

Symmetry ◽  
2021 ◽  
Vol 13 (4) ◽  
pp. 655
Author(s):  
Alisher M. Kariev ◽  
Michael E. Green
Keyword(s):  
Charge Transfer ◽  
Ion Channels ◽  
Correlation Energy ◽  
Force Fields ◽  
Critical Role ◽  
Atomic Scale ◽  
Quantum Calculations ◽  
Interatomic Distances ◽  
Classical Analogue ◽  
Exchange And Correlation

There are reasons to consider quantum calculations to be necessary for ion channels, for two types of reasons. The calculations must account for charge transfer, and the possible switching of hydrogen bonds, which are very difficult with classical force fields. Without understanding charge transfer and hydrogen bonding in detail, the channel cannot be understood. Thus, although classical approximations to the correct force fields are possible, they are unable to reproduce at least some details of the behavior of a system that has atomic scale. However, there is a second class of effects that is essentially quantum mechanical. There are two types of such phenomena: exchange and correlation energies, which have no classical analogues, and tunneling. Tunneling, an intrinsically quantum phenomenon, may well play a critical role in initiating a proton cascade critical to gating. As there is no classical analogue of tunneling, this cannot be approximated classically. Finally, there are energy terms, exchange and correlation energy, whose values can be approximated classically, but these approximations must be subsumed within classical terms, and as a result, will not have the correct dependence on interatomic distances. Charge transfer, and tunneling, require quantum calculations for ion channels. Some results of quantum calculations are shown.

scholarly journals Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Huziel E. Sauceda ◽  
Valentin Vassilev-Galindo ◽  
Stefan Chmiela ◽  
Klaus-Robert Müller ◽  
Alexandre Tkatchenko
Keyword(s):  
Finite Temperature ◽  
Electrostatic Interactions ◽  
Zero Point ◽  
Quantum Effects ◽  
Van Der Waals Interactions ◽  
Interatomic Distances ◽  
Point Energy ◽  
Molecular Bond ◽  
Energy Surfaces ◽  
Nuclear Quantum Effects

AbstractNuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often enhance electronic interactions and, in turn, can result in dynamical molecular stabilization at finite temperature. The underlying physical mechanism promoted by NQE depends on the particular interaction under consideration. First, the effective reduction of interatomic distances between functional groups within a molecule can enhance the n → π* interaction by increasing the overlap between molecular orbitals or by strengthening electrostatic interactions between neighboring charge densities. Second, NQE can localize methyl rotors by temporarily changing molecular bond orders and leading to the emergence of localized transient rotor states. Third, for noncovalent van der Waals interactions the strengthening comes from the increase of the polarizability given the expanded average interatomic distances induced by NQE. The implications of these boosted interactions include counterintuitive hydroxyl–hydroxyl bonding, hindered methyl rotor dynamics, and molecular stiffening which generates smoother free-energy surfaces. Our findings yield new insights into the versatile role of nuclear quantum fluctuations in molecules and materials.

Crystal structure of magnesium chromium vanadate Mg2CrV3O11, a member of the A2BV3O11 vanadate family

2007 ◽  
Vol 22 (3) ◽  
pp. 246-252 ◽  
Author(s):  
A. Worsztynowicz ◽  
S. M. Kaczmarek ◽  
W. Paszkowicz ◽  
R. Minikayev
Keyword(s):  
Crystal Structure ◽  
Rietveld Method ◽  
Ion Pairs ◽  
Exchange Constant ◽  
Type I ◽  
Type Ii ◽  
Paramagnetic Resonance ◽  
Interatomic Distances ◽  
Electron Paramagnetic ◽  
Full Occupancy

The crystal structure of recently discovered chromium (III) dimagnesium trivanadate (V) Mg2CrV3O11 was refined using the Rietveld method. The crystal system of Mg2CrV3O11 is triclinic with space group P1− (Mg1.7Zn0.3GaV3O11 type) and lattice parameters a=6.4057(1) Å, b=6.8111(1) Å, c=10.0640(2) Å, α=97.523(1)°, β=103.351(1)°, γ=101.750(1)°, and Z=2. The characteristic feature of compounds in the A2BV3O11 (A=Mg, Zn and B=Ga, Fe, Cr) family is a strong tendency to share the octahedral M(1) and M(2) sites by both divalent A and trivalent B atoms, and the bipyramidal M(3) sites occupied by divalent A ions. In the present refinement, the only constraint assuming full occupancy of the M(1), M(2), and M(3) sites leads to the following Cr/(Cr+Mg) ratios: 0.70(2) at M(1), 0.24(2) at M(2), and 0.03(2) at M(3). These occupancies are discussed and compared to those of isotypic compounds. The values of interatomic distances are found to be comparable with those reported by R. D. Shannon in 1976. Electron paramagnetic resonance has been also analyzed. Two absorption lines with g≈2.0 (type I) and g≈1.98 (type II) have been recorded in the EPR spectra, and attributed to V4+ ions and Cr3+–Cr3+ ion pairs, respectively. The exchange constant J between Cr3+ ions has been calculated.

Investigations of Actinide Metals and Compounds under Pressure Provide Important Insights into Bonding and Chemistry

2003 ◽  
Vol 802 ◽  
Author(s):  
R. G. Haire ◽  
S. Heathman ◽  
T. Le Bihan ◽  
A. Lindbaum ◽  
M. Iridi
Keyword(s):  
Structural Changes ◽  
Chemical Properties ◽  
X Ray Diffraction ◽  
Interatomic Distances ◽  
X Ray ◽  
Effect Of Pressure ◽  
Electronic Configurations ◽  
5F Electrons ◽  
Actinide Series ◽  
Alloys And Compounds

ABSTRACTOne effect of pressure on elements and compounds is to decease their interatomic distances, which can bring about dramatic perturbations in their electronic nature and bonding, which can be reflected in changes in physical and/or chemical properties. One important issue in the actinide series of elements is the effect of pressure on the 5f-electrons. We have probed changes in electronic behavior with pressure by monitoring structure by X-ray diffraction, and have studied several actinide metals and compounds from thorium through einsteinium. These studies have employed angle dispersive diffraction using synchrotron radiation, and energy dispersive techniques via conventional X-ray sources. The 5f-electrons of actinide metals and their alloys are often affected significantly by pressure, while with compounds, the structural changes are often not linked to the involvement of 5 f-electron. We shall present some of our more recent findings from studies of selected actinide metals, alloys and compounds under pressure. A discussion of the results in terms of the changes in electronic configurations and bonding with regard to the element's position in the series is also addressed.

Inorganic crystal structures from powder data—A retrospection

1999 ◽  
Vol 14 (1) ◽  
pp. 5-9 ◽  
Author(s):  
L’ubomír Smrčok ◽  
Ján Mailing
Keyword(s):  
Short Review ◽  
Powder Diffraction Data ◽  
Interatomic Distances ◽  
X Ray ◽  
Space Groups ◽  
Neutron Powder Diffraction Data ◽  
Inorganic Crystal ◽  
Reported Data ◽  
Atomic Coordinates ◽  
Icsd Database

More than 10 000 inorganic structures based on both X-ray and neutron powder diffraction data were extracted from the ICSD database and analyzed considering overall trends, cell symmetries, occurrence of the space groups, complexity, precision and reliability of reported data. It was found that the major amount of structures belong to higher symmetries and have 2–5 atoms in the asymmetric unit. Less than 35% of the e.s.d.'s of atomic coordinates is ≤10−3 and 10−4 or better was reached in only 5% of cases. Approximately one-quarter of papers contain possibly inaccurate atomic coordinates or interatomic distances. A short review of journals publishing structures derived from powders is also given.

X-Ray Absorption Spectroscopic Studies of Catalytic Materials

1988 ◽  
Vol 143 ◽  
Author(s):  
G. H. Via ◽  
J. H. Sinfelt ◽  
G. Meitzner ◽  
F. W. Lytle
Keyword(s):  
Fine Structure ◽  
Physical Environment ◽  
Bimetallic Catalysts ◽  
Spectroscopic Studies ◽  
Interatomic Distances ◽  
X Ray ◽  
Coordination Numbers ◽  
Supported Platinum ◽  
High Fraction ◽  
X Ray Absorption

AbstractX-ray absorption spectra (XAS) contain information in the LIII near-edge region on filling of the absorber d-band, and in the extended fine-structure region on the physical environment of the absorber. We report here an evaluation of the effect on platinum LIII edges of preparation in clusters with a high fraction of Pt atoms at the surface. We also report the effects on platinum and rhenium LIII edges from addition of copper. These effects are surprisingly small.We have also re-evaluated extended x-ray absorption fine-structure spectra (EXAFS) of platinum and rhenium in alumina-supported platinum-rhenium bimetallic catalysts. A novel feature of this new analysis was the requirement that interatomic distances, coordination numbers, and Debye-Waller type factors maintain certain physically necessary relationships among themselves. This procedure decreased the number of free variables and increased the amount of information returned by the analysis.

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