scholarly journals Computation of Charge Distribution and Electrostatic Potential in Silicates with the Use of Chemical Potential Equalization Models

2011 ◽  
Vol 116 (1) ◽  
pp. 490-504 ◽  
Author(s):  
Toon Verstraelen ◽  
Sergey V. Sukhomlinov ◽  
Veronique Van Speybroeck ◽  
Michel Waroquier ◽  
Konstantin S. Smirnov
Keyword(s):  
Charge Distribution ◽  
Electrostatic Potential ◽  
Chemical Potential

Electrostatic potential at the nucleus in atomic ions and relation to chemical potential

1984 ◽  
Vol 80 (8) ◽  
pp. 3714-3719 ◽  
Author(s):  
S. H. Hill ◽  
P. J. Grout ◽  
N. H. March
Keyword(s):  
Electrostatic Potential ◽  
Chemical Potential ◽  
Atomic Ions

scholarly journals Two-extremum electrostatic potential of metal-lattice plasma and the work function of an electron

2015 ◽  
Vol 33 (2) ◽  
pp. 430-444 ◽  
Author(s):  
S.A. Surma ◽  
J. Brona ◽  
A. Ciszewski
Keyword(s):  
Work Function ◽  
Electrostatic Potential ◽  
Fermi Energy ◽  
Free Electron ◽  
Chemical Potential ◽  
Electron Work Function ◽  
Crystalline Lattice ◽  
Phase System ◽  
Free Electron Density ◽  
Metal Lattice

AbstractMetal-lattice plasma is treated as a neutral two-component two-phase system of 2D surface and 3D bulk. Free electron density and bulk chemical potential are used as intensive parameters of the system with the phase boundary position determined in the crystalline lattice. A semiempirical expression for the electron screened electrostatic potential is constructed using the lattice-plasma polarization concept. It comprises an image term and three repulsion/attraction terms of second and fourth orders. The novel curve has two extremes and agrees with certain theoretical forms of potential. A practical formula for the electron work function of metals and a simplified schema of electronic structure at the metal/vacuum interface are proposed. This yields 10.44 eV for the Fermi energy of free electron gas; -5.817 eV for the Fermi energy level; 4.509 eV for the average work function of bcc tungsten. Selected data are also given for fcc Cu and hcp Re. For harmonic frequencies ~ 10E16 per s of the self-excited metal-lattice plasma, energy gaps of 14.54 and 8.02 eV are found, which correspond to the bulk and surface plasmons, respectively. Further extension of this thermodynamics and metal-lattice theory based approach may contribute to a better understanding of theoretical models which are employed in chemical physics, catalysis and materials science of nanostructures.

Charge Distribution and Surface Properties of the Tobacco Mosaic Virus 4-nm Central-Pore

2012 ◽  
Author(s):  
Nikolay I. Rodionov ◽  
Shalabh C. Maroo
Keyword(s):  
Amino Acids ◽  
Tobacco Mosaic Virus ◽  
Mosaic Virus ◽  
Charge Distribution ◽  
Electrostatic Potential ◽  
Model Organism ◽  
Surface Characteristics ◽  
Exterior Surface ◽  
Central Pore ◽  
Poisson Boltzmann Equation

The uniform distribution of charged amino acids along the exterior surface of the tobacco mosaic virus (TMV) along with its unusual structural stability over a large pH and temperature range has made it a model organism for inorganic deposition and nanostructure fabrication studies on biomolecules. However, the potential engineering applications of the virus’s central pore, which is about 300 nm long and 4 nm in diameter, has been overlooked. We aim to expand TMV applications by understanding the surface characteristics of its central pore. We have identified the set of amino acids and atoms that create the surface of the pore, mapped the partial charge distribution of the pore using AMBER9 force fields, and determined the electrostatic potential of the pore surface through Coulomb’s law and Poisson-Boltzmann Equation (PBE). Our analysis has revealed that the pore contains a dense helical distribution of negatively charged glutamic amino acid residues, which results in a strong negative electrostatic potential across the pore. This can potentially be used for water filtration by creating overlapping electric double layer within the central pore.

scholarly journals Corrosion Inhibitive Potentials of some 2H-1-benzopyran-2-one Derivatives- DFT Calculations

2021 ◽  
Vol 11 (6) ◽  
pp. 13968-13981
Keyword(s):  
Charge Distribution ◽  
Metal Surface ◽  
Electrostatic Potential ◽  
Density Functional ◽  
Effective Interaction ◽  
Basis Set ◽  
Mulliken Charge ◽  
Surface Mode ◽  
Adsorption Sites ◽  
Fukui Indices

There is an increased demand for metals and alloys because of their use in household appliances and industrial machines. However, they react with the environment and are consequently prone to loss of strength and durability owing to corrosion. In a bid to eradicate or control this, the use of corrosion inhibitors has been employed. Quantum chemical calculations have been used to predict the corrosion inhibitive potentials of novel molecules and probe into their metals' surface mode of action. Density functional theory was employed here with a polar basis set, 6-31G(d), to investigate the corrosion inhibitive potentials of some 2H-1- benzopyran-2-ones derivatives via their electronic properties, global reactivity descriptors, electrostatic potential maps, and Fukui indices. The energy gaps follow the order: c > e > a > d > b > g > f > h, indicative that compounds f and h would effectively protect metals’ surface against corrosion with the HOMO map essentially delocalized over the benzopyran-2-one moiety and the attached substituents while the LUMO plot shows a delocalization of the lowest vacant molecular orbitals over the entire benzopyran-2-one moiety. The asymmetric charge distribution on the inhibitors from the electrostatic potential maps indicates that each compound possesses reactive adsorption sites for bonding and back-bonding with the metal surface. The Mulliken charge distribution and the Fukui indices reveal that the adsorption of an inhibitor on a metal surface is not only via the heteroatoms like O, Cl, Br, and N. The contribution of carbon atoms as nucleophilic and electrophilic centers ensures effective interaction between a metal surface and the inhibitor and isolates the material from corroding environment.

scholarly journals A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
TongIl Kim ◽  
ChungIl Ri ◽  
HakSung Yun ◽  
RyongNam An ◽  
GwangBok Han ◽  
...  
Keyword(s):  
Charge Distribution ◽  
Ground State ◽  
Chemical Potential ◽  
Variational Equation ◽  
Atomic Charge ◽  
Electron Systems ◽  
New Approach ◽  
Molecular Calculation ◽  
Novel Method ◽  
Multi Phase

AbstractThe paper describes a new approach to the thermodynamic formalization for calculation of molecular energy and charge distribution in ground state by means of the variational equation of DFT. In order to thermodynamically formalize the molecular calculation, the pseudo chemical potential (PCP) is conceptualized, where a molecule is broken into multi-phase(atom) one-component(electron) systems and the energy of system is represented as PCP. Calculation of the molecular energy and atomic charge by PCP is put forward, thereafter the approach is proved to be valid and its efficiency (accuracy and calculation speed) is verified.

Theoretical Investigation of Formation of (n-n+)-Junction in Ion-Implanted Crystalline Matrix

2005 ◽  
Vol 864 ◽  
Author(s):  
R. Peleshchak ◽  
O. Kuzyk ◽  
H. Khlyap
Keyword(s):  
Electrostatic Potential ◽  
Chemical Potential ◽  
Theoretical Calculations ◽  
Schroedinger Equation ◽  
Electrostatic Potential Distribution ◽  
The Poisson Equation ◽  
Current Voltage ◽  
Consistent Solution ◽  
Current Voltage Characteristics ◽  
Crystalline Matrix

AbstractThe paper reports results of theoretical calculations of the redistribution of electrons and electrostatic potential in the implanted crystalline matrix (100)-GaAs+Si(Ar) due to electrondeformation effects. The model requires a self-consistent solution of the set of following equations: 1)the time-independent Schroedinger equation; 2) the equation of mechanical equilibrium: 3) the Poisson equation for determining electrostatic potential distribution; 4) the equation for calculation of the electron concentration, and 5) the equation for the chemical potential calculation in the implanted system. The most important result is: it is shown that in the elastic region of the implanted matrix n-n+-junction is formed. Current-voltage characteristics of the junction are numerically simulated.

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