TY - JOUR
T1 - Understandng the structural stability of compound Mo-S clusters at sub-nanometer level
AU - Murugan, P.
AU - Kumar, Vijay
AU - Kawazoe, Yoshiyuki
AU - Ota, Norio
PY - 2007/4
Y1 - 2007/4
N2 - Using first principles calculations within the generalized gradient approximation, the structural stability of compound Mo-S clusters at subnanometer level is discussed based on results obtained for various Mo 5Sn isomers with n = 5-15. The symmetrical Mo-S bonds generally lead to higher stability, while the formation of S-S bond and the observation of magnetism in these clusters lower the structural stability. Mo5Sn isomers with n = 6, 8, and 11 are found to be most stable. The addition of sulfur atoms is quite favorable in the edge capped square pyramid and face capped trigonal bipyrammid isomers.
AB - Using first principles calculations within the generalized gradient approximation, the structural stability of compound Mo-S clusters at subnanometer level is discussed based on results obtained for various Mo 5Sn isomers with n = 5-15. The symmetrical Mo-S bonds generally lead to higher stability, while the formation of S-S bond and the observation of magnetism in these clusters lower the structural stability. Mo5Sn isomers with n = 6, 8, and 11 are found to be most stable. The addition of sulfur atoms is quite favorable in the edge capped square pyramid and face capped trigonal bipyrammid isomers.
KW - Bonding characteristics
KW - Compound molybdenum-sulfur clusters
KW - Magnetic isomers
KW - Structural stability
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U2 - 10.2320/matertrans.48.658
DO - 10.2320/matertrans.48.658
M3 - Article
AN - SCOPUS:34249780804
SN - 1345-9678
VL - 48
SP - 658
EP - 661
JO - Materials Transactions
JF - Materials Transactions
IS - 4
ER -