화학공학소재연구정보센터
Journal of the American Chemical Society, Vol.130, No.17, 5638-5638, 2008
Zigzag boron-carbon nanotubes with quasi-planar tetracoordinate carbons
Four kinds of novel zigzag boron-carbon nanotubes with quasi-planar tetracoordinate carbons (2m, 0, 1) (m = 3-6; i = 1-4) have been constructed, and their structures, stabilities, and bonding properties have been investigated by B3LYP calculations. The results show that the novel nanotubes (m, 0, 1) have the character of metal properties with quite small HOM-LUMO gaps. Structurally, there are big windo% functional materials.