STRUCTURAL STABILITY AND ENERGETICS OF AS, SB AND BI MICROCLUSTERS - EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CALCULATION


KATIRCIOGLU S. , ERKOC S.

CHEMICAL PHYSICS LETTERS, vol.182, no.5, pp.451-454, 1991 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 182 Issue: 5
  • Publication Date: 1991
  • Doi Number: 10.1016/0009-2614(91)90106-j
  • Title of Journal : CHEMICAL PHYSICS LETTERS
  • Page Numbers: pp.451-454

Abstract

The structural stability and energetics of As, Sb and Bi microclusters having 3-7 atoms have been investigated by using a recently developed empirical many-body potential energy function (PEF), which comprises two- and three-body atomic interactions. The PEF satisfies both bulk cohesive energy per atom and bulk structural stability exactly. It has been found that the most stable structures of As3, Sb3 and Sb4 microclusters are in linear form with D-infinity-h symmetry, Bi7 is in hexagonal pyramid form with D6v symmetry. The rest of the microclusters prefer the planar form.