On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters

The static electric dipole polarizability of small Si clusters was investigated. The methods used were based on different techniques to calculate the polarizability. Thus, some methods used the higher-order finite-difference pseudopotential, while others have employed an all-electron approach. The r...

Descripción completa

Guardado en:
Detalles Bibliográficos
Publicado: 2002
Materias:
Density functional theory
Finite difference pseudopotential
Local density approximation method
Silicon isomers
Static dipole polarizability
Approximation theory
Atoms
Calculations
Electronic structure
Finite difference method
Genetic algorithms
Isomers
Molecular dynamics
Permittivity
Probability density function
Silicon
Statistical methods
Electrostatics
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v117_n24_p11158_Bazterra
http://hdl.handle.net/20.500.12110/paper_00219606_v117_n24_p11158_Bazterra
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario:The static electric dipole polarizability of small Si clusters was investigated. The methods used were based on different techniques to calculate the polarizability. Thus, some methods used the higher-order finite-difference pseudopotential, while others have employed an all-electron approach. The results show that B3PW91 combined with pseudo-potential and a suitable basis set was a very powerful method to reproduce the polarizabilities of Sin clusters with size range n=1-8.

Ejemplares similares