Structures and bonding properties of small Mo clusters

Citation
Bj. Min et al., Structures and bonding properties of small Mo clusters, J KOR PHYS, 39(4), 2001, pp. 741-745
Citations number
27
Categorie Soggetti
Physics
Journal title
JOURNAL OF THE KOREAN PHYSICAL SOCIETY
ISSN journal
03744884 → ACNP
Volume
39
Issue
4
Year of publication
2001
Part
1
Pages
741 - 745
Database
ISI
SICI code
0374-4884(200110)39:4<741:SABPOS>2.0.ZU;2-M
Abstract
The structures and the binding energies of small Mo clusters from n = 2 to n = 8 are calculated within a local spin density approximation. Their groun d-state structure indicates that the bonding properties of Mo atoms tend to be more directional than those of Cr or Nb atoms. This effect manifests it self in more buckling and lower symmetry in the ground-state configurations of Mo clusters. This will eventually result in different ground-state conf igurations compared to Cr or Nb clusters. The onset of a structural transit ion from a close-packed structure towards a body-centered cubic structure, as related to the appearance of a square-shaped face, is already seen in Mo -6 and in Mo-8.