Density functional theory study of Mo-doped M@(BN)<sub>48</sub> (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) clusters

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Density functional theory study of Mo-doped M@(BN)₄₈ (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) clusters

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作者：Wenjuan Liang^a ; ^b ; Jianfeng Jia^a ; ^{jiajf@dns.sxnu.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Jin Lv^a ; Haishun Wu^a ;
关键词：Mo-doped ; (BN)48 ; Clusters
刊名：Journal of Molecular Structure
出版年：2016
出版时间：15 March 2016
年：2016
卷：1108
期：Complete
页码：92-95
全文大小：923 K

文摘

•: The magnetic nature of the clusters M@(BN)₄₈ significantly changed when doping with Mo atom, except for Co@(BN)₄₈.
•: Only the magnetic moment for the CrMo@(BN)₄₈ cluster was decreased to zero.
•: M@(BN)₄₈ clusters can be selected as the model system to detect Mo atom by the change of the magnetic moment.

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