Electronic Charge Density of Quantum Systems in the Presence of an Electric Field: a Search for Alternative Approaches

1996 ◽  
pp. 203-218
Author(s):  
G. P. Arrighini ◽  
C. Guidotti
Keyword(s):  
Electric Field ◽  
Charge Density ◽  
Quantum Systems ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Alternative Approaches

scholarly journals Influence of Electric Field in the Adsorption of Atomic Hydrogen on Graphene

2015 ◽  
Vol 2015 ◽  
pp. 1-9 ◽  
Author(s):  
C. Cab ◽  
R. Medina-Esquivel ◽  
C. Acosta ◽  
J. Mendez-Gamboa ◽  
F. Peñuñuri ◽  
...  
Keyword(s):  
Electric Field ◽  
Charge Density ◽  
Electric Fields ◽  
Atomic Hydrogen ◽  
Density Functional ◽  
Electronic Charge ◽  
Generalized Gradient ◽  
Electronic Charge Density ◽  
System A ◽  
Spin Polarized

The influence of external electric field (EF) in the adsorption of atomic hydrogen on graphene (H/G) was studied by means of electronic structure calculations based on spin-polarized density functional theory with generalized gradient approximation (GGA). The changes in atomic hydrogen physisorption-chemisorption on graphene owed to EF (which ranged between −1.25 V/Å and 0.75 V/Å) were determined. Analysis of the electronic charge density for an H/G system explained the EF influences on the adsorption properties (analyzing changes in electronic charge density for H/G system). A decrease of more than 100% in the chemisorption barrier for an EF of −1.25 V/Å was found. The changes in the electronic charge density confirm the possibility of manipulating the physical-chemical adsorption of hydrogen on graphene by applying electric fields.

Electronic charge density and bonding in two NiAs‐type solids: TiS and VS

1982 ◽  
Vol 76 (8) ◽  
pp. 4080-4088 ◽  
Author(s):  
Jan Nakahara ◽  
Hugo Franzen ◽  
David K. Misemer
Keyword(s):  
Charge Density ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Nias Type

The effect of electron-pair donor solvents on methylene reactivity

1987 ◽  
Vol 65 (12) ◽  
pp. 2774-2778 ◽  
Author(s):  
Miquel Moreno ◽  
José M. Lluch ◽  
Antonio Oliva ◽  
Juan Bertrán
Keyword(s):  
Water Molecule ◽  
Charge Density ◽  
Electron Pair ◽  
Reaction Coordinate ◽  
Basis Set ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Donor Solvent ◽  
Solvation Parameters ◽  
Split Valence

The effect of electron pair donor solvents on methylene reactivity has been theoretically studied by means of abinitio methods, using the split valence 3-21G basis set. The calculations have been done on the well-known methylene addition to ethylene, taking one water molecule in order to represent the donor solvent. We have shown that the process takes place via the formation of a reversible complex between water and methylene, the formation of this complex permitting to explain the experimentally observed decrease of methylene's electrophilicity. The analysis of the variation of the electronic charge density and of the solvation parameters along the reaction coordinate have also allowed to interpret the reaction in terms of the transfer of an electrophile (methylene) from a nucleophile (water) to another nucleophile (ethylene).

Ab initio Calculations of the Electric Field Gradients in Solids in Relation to the Charge Distribution

1992 ◽  
Vol 47 (1-2) ◽  
pp. 197-202 ◽  
Author(s):  
Karlheinz Schwarz ◽  
Peter Blaha
Keyword(s):  
Electric Field ◽  
Electronic Charge ◽  
Full Potential ◽  
Electric Field Gradients ◽  
Electronic Charge Density ◽  
Polarization Effects ◽  
Field Gradients ◽  
Band Structure Calculations ◽  
Flapw Method ◽  
Structure Calculations

AbstractA first principles method for the computation of electric field gradients (EFGs) is illustrated for various solids. This scheme is based on self-consistent energy band-structure calculations by the full potential linearized augmented plan wave (FLAPW) method which provides the electronic charge density including all polarization effects. By numerically solving Poisson's equation we obtain the Coulomb potential in a form which allows to compute the EFG directly. Our method is demonstrated for insulators (Cu2O), metals (hcp-Zn), supercondutors (YBa2Cu3O7 ) and molecular crystals (Cl2, Br2 , I2).

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