A full-potential linear-muffin-tin-orbital molecular-dynamics study of B-7, B-10 and B-13 clusters

Citation
Pl. Cao et al., A full-potential linear-muffin-tin-orbital molecular-dynamics study of B-7, B-10 and B-13 clusters, J PHYS-COND, 13(22), 2001, pp. 5065-5076
Citations number
28
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN journal
0953-8984 → ACNP
Volume
13
Issue
22
Year of publication
2001
Pages
5065 - 5076
Database
ISI
SICI code
0953-8984(20010604)13:22<5065:AFLMSO>2.0.ZU;2-2
Abstract
The structures of B-7, B-10 and B-13 boron clusters are studied using the f ull-potential Linear-muffin-tin-orbital molecular-dynamics method. Seven st able structures for B-7 and fifteen for B-10 have been obtained. C-2h-B-10 is the most stable among the 15 structures, but C-2v-B-10 is not stable. Fo r B-13, three degenerate ground-state structures have been found. The poten tial surface near C-2v-B-7 (ground state) and D-6h-B-7 is very flat. As a f undamental unit in constructing bigger clusters, C-2v-B-7 Will change its f orm easily. The most stable structures for B-7, B-10 and B-13 clusters are two-dimensional (quasi-) planar clusters, rather than the three-dimensional ones. General speaking, these clusters obey the 'Aufbau principle'.