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《Journal of Guangxi Normal University(Natural Science Edition)》 2017-03
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Bonding and Magnetic Properties of Cluster V_3B_2

XU Shihao;FANG Zhigang;HAN Jianming;ZHAO Zhenning;CHEN Lin;LIU Qi;School of Chemical Engineering,University of Science and Technology Liaoning;  
For the in-depth study of the bonding and the magnetic properties of V_3B_2 cluster,the hybridization of orbitals and the electronic structures of the optimized structures are studied systematically with the whole parameter optimization of cluster V_3B_2 under the level of DFT B3LYP/Lanl2 dz.The analysis of the total density of states and partial density of states show that the formation of the V-B bond is mainly from the p-d-p hybrid from V-3p,V-3dand B-2p in all existing stable configuration of cluster V_3B_2,rather than the p-d hybrid or the s-p-d hybrid as reported.A further study shows that the p-d-s hybrid from B-2p,V-3dand V-4sas well as the s-s hybrid from B-2sand V-4s,also have contribution to the formation of the V-B bond,which is not reported before.Magnetic analysis based on the spin state density shows that the B-doping leads to the decrease of the magnetic properties.The magnetic moment of cluster is basically contributed by the unpaired electrons in the V-3dorbit.
【Fund】: 国家自然科学基金重点项目(51634004);; 国家级大学生创新创业训练计划(201610146033);; 辽宁省大学生创新创业训练计划(201610146011 201610146044 201510146009)
【CateGory Index】: O641.1
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