摘要:In this paper, the configurations of Boro-Nitride-Carbon nanotubes with BNC2 composition were optimized by ROHF method. According to the density functional theory, the electronic structures of Boro-Nitride-Carbon nanotubes were calculated by DFT/ROB3LYP method. By analyzing the energy gap, density of electronic state and bonding maps of atoms, the conductive properties of Boro-Nitride-Carbon nanotubes were obtained, and compared with those of carbon nanotubes and other Boro-Nitride nanotubes.
关键词:碳氮化物 单壁碳纳米管 密度 电子结构
单位:CollegeofPhysicsandInformationEngineering; FuzhouUniversity; Fuzhou350002; China//FuzhouVocationandTechnologyInstitute; Fuzhou350108; China; CollegeofPhysicsandInformationEngineering; FuzhouUniversity; Fuzhou350002; China
注:因版权方要求,不能公开全文,如需全文,请咨询杂志社
相关期刊
Journal of Hydrodynamics Journal of Genetics and Genomics Journal of Computer Science and Technology Journal of Systems Science and Complexity World Journal of Gastroenterology Journal of Iron and Steel Research The Journal of China Universities of Posts and Telecommunications International Journal of Mining Science and Technology International Journal of Minerals Metallurgy and Materials Journal of Systems Science and Systems Engineering