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Abstract:

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.

Registro:

Documento: Artículo
Título:On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters
Autor:Bazterra, V.E.; Caputo, M.C.; Ferraro, M.B.; Fuentealba, P.
Filiación:Departamento de Física, Facultad de Cie. Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon 1, (1428) Buenos Aires, Argentina
Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago 1, Chile
Palabras clave: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
Año:2002
Volumen:117
Número:24
Página de inicio:11158
Página de fin:11165
DOI: http://dx.doi.org/10.1063/1.1521761
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v117_n24_p11158_Bazterra

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Citas:

---------- APA ----------
Bazterra, V.E., Caputo, M.C., Ferraro, M.B. & Fuentealba, P. (2002) . On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters. Journal of Chemical Physics, 117(24), 11158-11165.
http://dx.doi.org/10.1063/1.1521761
---------- CHICAGO ----------
Bazterra, V.E., Caputo, M.C., Ferraro, M.B., Fuentealba, P. "On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters" . Journal of Chemical Physics 117, no. 24 (2002) : 11158-11165.
http://dx.doi.org/10.1063/1.1521761
---------- MLA ----------
Bazterra, V.E., Caputo, M.C., Ferraro, M.B., Fuentealba, P. "On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters" . Journal of Chemical Physics, vol. 117, no. 24, 2002, pp. 11158-11165.
http://dx.doi.org/10.1063/1.1521761
---------- VANCOUVER ----------
Bazterra, V.E., Caputo, M.C., Ferraro, M.B., Fuentealba, P. On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters. J Chem Phys. 2002;117(24):11158-11165.
http://dx.doi.org/10.1063/1.1521761