Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 106, Issue 12, Pages 2970-2978Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp013904v
Keywords
-
Ask authors/readers for more resources
Semiempirical MNDO and density functional theory (B3LYP/3-21G) were used to examine the relative stability of the isomers of successive BN-substituted fullerenes C60-2x(BN)(x), where x = 1-24. Doing so established certain rules of successive BN substitution in cagelike carbon materials. HOMO-LUMO gaps were also estimated for the entire series. It was found that heterofullerenes with less than 40% BN substitution have smaller band gaps than does semiconducting C-60.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available