碳纳米锥吸附Na的第一性原理计算

本文采用第一性原理计算结合从头算分子动力学的方法，研究了碳纳米锥(CNC)、B和N掺杂碳纳米锥(B-CNC和N-CNC)的稳定性，结果表明CNC、B-CNC和N-CNC均可以稳定存在.在此基础上分别研究了Na原子在CNC、B-CNC和N-CNC上的吸附行为.结果表明：1) Na原子在CNC五元碳环中心顶部位置的吸附最强，吸附能为-2.52 eV. CNC的能隙(Eg)为1.96 eV. 2) B和N掺杂CNC后，B-CNC和N-CNC的导电性均显著增强. 3)与CNC相比，Na原子在B-CNC上的吸附增强，而在N-CNC上的吸附则显著减弱.这表明B-CNC有望作为Na离子电池的负极材料.本文的研究结果对以CNC为负极材料的Na离子电池的研究提供了理论指导.

First principle calculation of Na adsorption on carbon nano cones

In this paper, the stability of carbon nanocones (CNC), B and N-doped carbon nanocones (B-CNC and N-CNC) is studied by first principle calculation combined with ab initio molecular dynamics. The results show that CNC, B-CNC and N-CNC can exist stably. On this basis, the adsorption behaviors of Na atoms on CNC, B-CNC and N-CNC are studied respectively. The results show that: 1) the adsorption of Na atom at the center of CNC five membered carbon ring is the strongest, and the adsorption energy is − 2.52 eV. The energy gap (Eg) of CNC is 1.96 eV. 2) After B and N doping CNC, the conductivity of B-CNC and N-CNC is significantly enhanced. 3) Compared with CNC, the adsorption of Na atoms on B-CNC is enhanced, while the adsorption on N-CNC is significantly weakened. This shows that B-CNC is expected to be used as the anode material of Na ion battery. The research results of this paper provide theoretical guidance for the research of Na ion battery with CNC as anode material.