Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418402 | Journal of Molecular Structure: THEOCHEM | 2007 | 5 Pages |
Abstract
The geometrical structures and relative stabilities of boron-rich boron carbon clusters BnC (n = 1-7) are investigated using density functional theory calculations. The planar multi-cyclic geometries for n = 3-7 with C atom at the apex with most B-C bonds and most three-coordination boron atoms are the most stable structures. It is interesting that the C atoms reside in the apexes not doped in the B rings, that is the doped C atoms prefer to the surface of the B structures and do not change the frame structures of B clusters. The compact 3D structures and the linear isomers, however, are energetically more unfavorable for n = 3-7 with the increase of the size. The calculated disproportionation energy, binding energy and HOMO-LUMO gaps show that the B2C and B6C clusters are magic clusters.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ruoxi Wang, Dongju Zhang, Rongxiu Zhu, Chengbu Liu,