Cohesive properties of metals as determined from atomic charge densities

1996 ◽  
Vol 74 (6) ◽  
pp. 870-874 ◽  
Author(s):  
Yoram Tal
Keyword(s):  
Charge Density ◽  
Ab Initio ◽  
Cohesive Energy ◽  
Atomic Charge ◽  
Metallic Elements ◽  
Transition Elements ◽  
Charge Densities ◽  
Cohesive Properties ◽  
Metallic Charge ◽  
Cohesive Energies

A direct relation between the charge density of a free atom, ρa(r), and the cohesive energy of the corresponding metal is proposed. This relation is based on an approximation for the metallic charge density, ρm(r), that is constructed from ρa(r) through [Formula: see text] being the atomic volume of the metallic atom, and R0 the corresponding Wigner–Seitz radius. The cohesive energy Ecoh is then related to [Formula: see text] through [Formula: see text] A systematic study of 29 metallic elements including the 3d and 4d transition elements shows that the proposed relation is, in general, at least as accurate as recent ab initio results. In the same fashion, an expression for the metallic bulk modulus is derived. This expression requires, in addition to [Formula: see text], the values of ρa(R0) and its first derivative ρ′a(R0). The computed bulk moduli are, again, at least as good as the ab initio ones for the set of metallic elements studied. Key words: cohesive energies, bulk moduli, charge density, transition elements.

The electronic structure of the 3d transition metals

1981 ◽  
Vol 14 (6) ◽  
pp. 401-416 ◽  
Author(s):  
R. J. Weiss ◽  
G. Mazzone
Keyword(s):  
Charge Density ◽  
Cohesive Energy ◽  
Direct Determination ◽  
Momentum Density ◽  
Free Atom ◽  
Metallic Elements ◽  
X Ray ◽  
X Ray Scattering ◽  
Seitz Cell

The measurements and calculations of the charge, spin and momentum density of the metallic elements Ti to Ni are examined. Both the Compton profiles (momentum density) and X-ray scattering factors (charge density) are shown to provide a direct determination of the cohesive energy. It generally appears that the 3d spin density is contracted relative to the free atom while the 3d charge density builds up at the Wigner–Seitz cell boundary relative to the free atom particularly near the bottom of the band. No theoretical calculation is available which evaluates charge, spin and momentum density as well as cohesive energy. In addition, a significant disparity between theory and experiment exists for the momentum and charge density anisotropies in the b.c.c. metals. Suggested areas for further work are given.

Carbon-modified MgH2: Experimental and ab-initio Investigations

2014 ◽  
Vol 69 (7) ◽  
pp. 804-810
Author(s):  
Toufic Tayeh ◽  
Abdel Salam Awad ◽  
Michel Nakhl ◽  
Jean-Louis Bobet ◽  
Mirvat Zakhour ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Ab Initio ◽  
Ball Milling ◽  
Size Effects ◽  
Cohesive Energy ◽  
Ionic Charge ◽  
Storage Devices ◽  
Charge Densities ◽  
Theoretical Investigations ◽  
Catalytic Effects

The results of experimental and theoretical investigations of carbon-modified MgH2 for improving its sorption performances in hydrogen storage devices are reported. Large changes on its absorption/desorption capacities have been found. The following aspects are considered: size effects where finer particles obtained by energetic ball milling enable easier penetration, catalytic effects of carbon at the surface, and entrance of small quantities of C interstitially into the MgH2 structure. The energies and charge densities as studied by DFT suggest the activation of MgH2 through a decrease of the cohesive energy of the pristine hydride and a reduced ionic charge on hydrogen.

Nonconvexity of the atomic charge density and shell structure

1994 ◽  
Vol 49 (2) ◽  
pp. 726-728 ◽  
Author(s):  
Juan C. Angulo ◽  
Hartmut Schmider ◽  
Robin P. Sagar ◽  
Vedene H. Smith
Keyword(s):  
Charge Density ◽  
Shell Structure ◽  
Atomic Charge

Ab initio charge density analysis of (B6C)2– and B4C3 species — How to describe the bonding pattern?

2006 ◽  
Vol 84 (5) ◽  
pp. 771-781 ◽  
Author(s):  
Cina Foroutan-Nejad ◽  
Gholam Hossein Shafiee ◽  
Abdolreza Sadjadi ◽  
Shant Shahbazian
Keyword(s):  
Quantum Theory ◽  
Carbon Atom ◽  
Charge Density ◽  
Ab Initio ◽  
Atoms In Molecules ◽  
Central Carbon Atom ◽  
B3lyp Method ◽  
Central Carbon ◽  
Density Analysis ◽  
Concrete Ring

In this study, a detailed topological charge density analysis based on the quantum theory of atoms in molecules (QTAIM) developed by Bader and co-workers, has been accomplished (using the B3LYP method) on the CB62– anion and three planar isomers of the C3B4 species, which had been first proposed by Exner and Schleyer as examples of molecules containing hexacoordinate carbon atoms. The analysis uncovers the strong (covalent) interactions of boron atoms as well as the "nondirectional" interaction of central carbon atom with those peripheral atoms. On the other hand, instabilities have been found in the topological networks of (B6C)2– and B4C3(para) species. A detailed investigation of these instabilities demonstrates that the topology of charge density has a floppy nature near the equilibrium geometries of the species under study. Thus, these species seems to be best described as complexes of a relatively concrete ring containing boron or carbon atoms and a central carbon atom that is confined in the plane of the molecule, but with nondirectional interactions with the surrounding atoms.Key words: hypervalency, hexacoordinate carbon, quantum theory of atoms in molecules, charge density analysis, ab initio methods.

Charge density studies on methylene blue – a potential anti-Alzheimer agent

2018 ◽  
Vol 73 (2) ◽  
pp. 99-108 ◽  
Author(s):  
Peter Luger ◽  
Birger Dittrich ◽  
Leonard Benecke ◽  
Hannes Sterzel
Keyword(s):  
Methylene Blue ◽  
Charge Density ◽  
Molecular Electrostatic Potential ◽  
Positive Charge ◽  
Atomic Charges ◽  
Charge Densities ◽  
Density Distributions ◽  
Atomic Properties ◽  
Counter Ions ◽  
Medical Interest

AbstractMotivated by the medical interest in methylene blue as potential anti-Alzheimer agent, the charge densities of three salt structures containing the methylene blue cation with nitrate (as dihydrate), chloride (as pentahydrate) and thiocyanate counter-ions were generated by application of the invariom formalism and examined. The so-obtained charge density distributions were analyzed using the QTAIM formalism to yield bond topological and atomic properties. The atomic charges on the methylene blue cation indicate a delocalized charge distribution; only a small positive charge on the sulfur atom was found. Electrostatic potentials mapped onto iso-surfaces of electron density for the cations, and for the methylene blue cations with anions, were compared. The effect of hydrogen disorder on the molecular electrostatic potential was investigated for the thiocyanate structure.

Some ab Initio Calculations on Indole, Isoindole, Benzofuran, and Isobenzofuran

1974 ◽  
Vol 29 (4) ◽  
pp. 624-632 ◽  
Author(s):  
J. Koller ◽  
A. Ažman ◽  
N. Trinajstić
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Dipole Moments ◽  
Molecular Properties ◽  
Ionization Potentials ◽  
Charge Densities ◽  
Homo Lumo

Ab initio calculations in the framework of the methodology of Pople et al. have been performed on indole, isoindole, benzofuran. and isobenzofuran. Several molecular properties (dipole moments, n. m. r. chemical shifts, stabilities, and reactivities) correlate well with calculated indices (charge densities, HOMO-LUMO separation). The calculations failed to give magnitudes of first ionization potentials, although the correct trends are reproduced, i. e. giving higher values to more stable isomers. Some of the obtained results (charge densities, dipole moments) parallel CNDO/2 values.

Improved lower bounds for the atomic charge density at the nucleus

1988 ◽  
Vol 21 (11) ◽  
pp. L271-L274 ◽  
Author(s):  
F J Galvez ◽  
I Porras ◽  
J C Angulo ◽  
J S Dehesa
Keyword(s):  
Charge Density ◽  
Lower Bounds ◽  
Atomic Charge

Electron impact total and ionization cross sections for Sr, Y, Ru, Pd, and Ag atoms

2013 ◽  
Vol 91 (9) ◽  
pp. 744-750 ◽  
Author(s):  
Dhanoj Gupta ◽  
Rahla Naghma ◽  
Bobby Antony
Keyword(s):  
Electron Impact ◽  
Cross Sections ◽  
Optical Potential ◽  
Atomic Orbital ◽  
Atomic Charge ◽  
Ionization Cross ◽  
Charge Densities ◽  
Hartree Fock ◽  
Spherical Complex ◽  
Ionization Cross Sections

Calculation of electron impact total and ionization cross sections for Sr, Y, Ru, Pd, and Ag atoms were performed using spherical complex optical potential and complex scattering potential-ionization contribution methods. The complex optical potential model is formulated from the target parameters and the atomic charge density. The spherical charge densities are in turn derived from the Roothaan–Hartree–Fock wavefunctions defining the atomic orbital of the target. In the present study cross sections are computed in the energy range from ionization threshold to 2000 eV. The results obtained are compared with other theories and measurements wherever available and were found to be quite consistent and uniform. In general, present data show an overall reasonable agreement with other results. Dependence of total cross sections on the number of target electrons and peak of ionization cross section on target parameters were also found to be consistent with previous observations.

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