Density Functional Theory Studies of Substitutionally Si-Doped Single-Walled Carbon Nanotubes

摘要：

　　The hybrid nanostructures made of single-walled carbon nanotubes substitutionally doped with silicon atoms were investigated by quantum chemistry calculations based on density functional theory in this paper.The zigzag (12,0) tube was considered to construct the Si-doped tubes.The geometrical structures,relative stabilities and electronic properties of the doped tubes were studied in details and compared with those of the pristine nanotubes.It is found that the Si-doped nanotubes exhibit lower thermodynamic stability than those of the undoped tubes from viewpoint of cohesive energy.The energy levels of the frontier orbitals vary very little when the silicon atom is introduced into the nanotubes.However,most doped tubes present larger Eg than those of the pristine ones.

关键词： Carbon Nanotubes Silicon Doping Stabilities Electronic Structures DFT

作者: Nini Yuan Hongcun Bai Yuhua Wu Jun Li Yongqiang Ji

作者单位: Key Laboratory of Energy Sources and Chemical Engineering, State Key Laboratory Cultivation Base of Natural Gas Conversion, School of Chemical Science and Engineering, Ningxia University, Yinchuan 750021, China

会议类型: 国际会议

会议名称: 2nd International Conference on Advanced Materials and Engineering Materials(第二届先进材料与工程材料国际会议)(ICAMEM2012)

会议地点: 北京

会议语种:英文

页码: 150-153

在线出版日期: 2012-12-16（万方平台首次上网日期，不代表论文的发表时间）