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Bonding nature and magnetism in small MoX2 (X = O and S) clusters - A comparative study by first principles calculations
P. Murugan, , Yoshiyuki Kawazoe, Norio Ota
Published in
Volume: 423
Issue: 1-3
Pages: 202 - 207
Atomic structures of MonO2n, n = 1-6 clusters are studied using first principles calculations and are compared with those obtained for MonS2n clusters. The lowest energy isomers of MonO2n differ significantly from those of MonS2n for n > 3. Oxygen atoms favor to bind with two Mo atoms, while S atoms are bonded with three Mo atoms. However, the clustering of Mo atoms is generally favored xin both cases due to the partially occupied d-orbitals. The lowest energy isomers of MonO2n have larger HOMO-LUMO gaps than the values for MonS2n clusters and for n = 1 and 4 the clusters are magnetic. {\textcopyright} 2006 Elsevier B.V. All rights reserved.
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