INVESTIGADORES
RAMOS susana Beatriz
artículos
Título:
Defects and adatoms on the (001) aluminium surface using simple quantum chemical molecular statics
Autor/es:
S. RAMOS DE DEBIAGGI; A. CARO
Revista:
JOURNAL OF PHYSICS CONDENSED MATTER
Editorial:
IOP PUBLISHING LTD
Referencias:
Lugar: Londres; Año: 1992 vol. 4 p. 3905 - 3914
ISSN:
0953-8984
Resumen:
The authors use a simple semiempirical quantum chemical model at a Hartree level of approximation, supplemented with a pair potential, to study defects (vacancies, self-adatoms and self-adatom clusters) on the Al (001) surface. They calculate their energies and equilibrium configurations and analyse the influence of the fall relaxation of all degrees of freedom by comparing the prediction with the available ab initio calculations reported in the literature.
