N掺杂碳纳米管环吸附Fe原子的第一性原理研究  

First Principles Study on Adsorbing of Fe on N Doping Carbon Nanotube Rings

作　　者：杨忠华[1,2] 刘贵立[1] 曲迎东[2] 李荣德[2] 

机构地区：[1]沈阳工业大学建筑工程学院,沈阳110870 [2]沈阳工业大学材料工程学院,沈阳110870

出　　处：《计算物理》2016年第3期374-378,共5页Chinese Journal of Computational Physics

基　　金：国家自然科学基金(51274142;50671069)资助项目

摘　　要：采用基于密度泛函理论的CASTEP程序研究N掺杂碳纳米管环结构在变形作用下,外壁对Fe原子的吸附能力.结果表明,构造出的新型纳米结构的结合能为负值,具有稳定存在的可能性;N掺杂碳纳米管环显著提高外壁对Fe原子的吸附能力,这是因为掺杂体系的活度增大,易与Fe原子间形成Fe-N共价结合键.线性增加拉伸和压缩变形幅度,结构外壁对Fe原子的吸附能呈抛物线式快速下降.相比之下,吸附能对拉伸变形更加敏感.CASTEP program based on density functional theory was employed to study adsorbing of Fe on N doping carbon nanotube rings under deformation. It shows that bonding energy of new construction is negative,which satisfying energy conditions of stable existence. Adsorbing energies of Fe are enhanced since activities of doping system are increased to form Fe-N covalent bonds easily.Increasing stretch and compression deformations linearly,adsorbing energies of Fe reduce rapidly in parabola shape. They are more sensitive to stretch deformations.

关 键 词：碳纳米管 N掺杂 Fe原子吸附 拉伸/压缩变形 

分 类 号：TQ127.11[化学工程—无机化工]