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物理学报. 2006, 55(1): 171-178.
doi: 10.7498/aps.55.171.
MgmBn(m=1,2;n=1—4)团簇结构与性质的密度泛函理论研究
- 收稿日期: 2005-04-06
- 修回日期: 2005-06-06
- 刊出日期: 2006-01-20
English Abstract
Density functional theory study on the structure and properties of MgmBn(m=1,2;n=1—4) clusters
- Received Date:
06 April 2005
- Accepted Date:
06 June 2005
- Published Online:
20 January 2006
Abstract: Possible geometrical structures and relative stability of MgmBn(m=1,2;n=1—4) clusters are studied by using the hybrid density functional theory(B3LYP) with 6-31G basis sets. For the most stable isomers of MgmBn(m=1,2;n=1—4) clusters, the electronic structure, vibrational properties, bond properties, ionization potential, polarizability and hyperpolarizability are analyzed. The calculated results show that most of the optimized MgmBn(m=1,2;n=1—4) clusters have planar structure, the B-B and B-Mg bonds are coexisting in the cluster, but the Mg-Mg bonds are infrequent in the clusters. The bond length of B-B is about 0.153—0.182nm and that of Mg-B is 0.221—0.231nm. The outcome of population analysis suggests that there is an electronegative center in the cluster, the other B and Mg atoms with positive charge are located at apexes of the cluster.
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