Bonding nature and magnetism in small MoX2 (X = O and S) clusters - A comparative study by first principles calculations

P. Murugan; Vijay Kumar; Yoshiyuki Kawazoe; Norio Ota

doi:10.1016/j.cplett.2006.03.069

Bonding nature and magnetism in small MoX₂ (X = O and S) clusters - A comparative study by first principles calculations

P. Murugan, Vijay Kumar, Yoshiyuki Kawazoe, Norio Ota

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

Abstract

Atomic structures of Mo_nO_2n, n = 1-6 clusters are studied using first principles calculations and are compared with those obtained for Mo_nS_2n clusters. The lowest energy isomers of Mo_nO_2n differ significantly from those of Mo_nS_2n 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 Mo_nO_2n have larger HOMO-LUMO gaps than the values for Mo_nS_2n clusters and for n = 1 and 4 the clusters are magnetic.

Original language	English
Pages (from-to)	202-207
Number of pages	6
Journal	Chemical Physics Letters
Volume	423
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2006.03.069
Publication status	Published - 2006 May 20

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2006.03.069

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title = "Bonding nature and magnetism in small MoX2 (X = O and S) clusters - A comparative study by first principles calculations",

abstract = "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.",

author = "P. Murugan and Vijay Kumar and Yoshiyuki Kawazoe and Norio Ota",

note = "Funding Information: We thank the staff of the Centre for Computational Materials Science, IMR, Tohoku University for their support and the use of the Hitachi SR8000/64 supercomputing facilities. V.K. thankfully acknowledges the hospitality at IMR and RICS as well as the support from the NAREGI nanoscience project funded by the Ministry of Education, Culture, Sports, Science and Technology, Japan at RICS.",

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doi = "10.1016/j.cplett.2006.03.069",

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journal = "Chemical Physics Letters",

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T1 - Bonding nature and magnetism in small MoX2 (X = O and S) clusters - A comparative study by first principles calculations

AU - Murugan, P.

AU - Kumar, Vijay

AU - Kawazoe, Yoshiyuki

AU - Ota, Norio

N1 - Funding Information: We thank the staff of the Centre for Computational Materials Science, IMR, Tohoku University for their support and the use of the Hitachi SR8000/64 supercomputing facilities. V.K. thankfully acknowledges the hospitality at IMR and RICS as well as the support from the NAREGI nanoscience project funded by the Ministry of Education, Culture, Sports, Science and Technology, Japan at RICS.

PY - 2006/5/20

Y1 - 2006/5/20

N2 - 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.

AB - 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.

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JF - Chemical Physics Letters

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Bonding nature and magnetism in small MoX₂ (X = O and S) clusters - A comparative study by first principles calculations

Abstract

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