摘要
用密度泛函的B3LYP方法对zigzag型(N,0)和armchair型(N,N)硼氮纳米管(N=4,5,6)进行了理论计算,根据其能带结构、态密度和健级讨论了四硼氮纳米管的成健作用和导电性,并与碳纳米管做比较。
Electronic structures of boron-nitride nanotubes of zigzag(N,0) and armchair(N,N) types for the annotube diameter N=4, 5 and 6 were calculated by B3LYP method. The bonding character and the conductivity of these nanotubes were discussed from the calculated results of energy bands, density of states (DOS) and bond orders, and were compared with those of carbon nanotubes.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2003年第9期1645-1647,共3页
Chemical Journal of Chinese Universities
基金
黑龙江省自然科学基金(批准号:B0207)
