Article ID Journal Published Year Pages File Type
5418402 Journal of Molecular Structure: THEOCHEM 2007 5 Pages PDF
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
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