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

KATIRCIOGLU S., ERKOC S.

CHEMICAL PHYSICS LETTERS, cilt.182, sa.5, ss.451-454, 1991 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 182 Sayı: 5
  • Basım Tarihi: 1991
  • Doi Numarası: 10.1016/0009-2614(91)90106-j
  • Dergi Adı: CHEMICAL PHYSICS LETTERS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.451-454
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

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.