期刊
PHYSICAL REVIEW B
卷 78, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.115430
关键词
-
资金
- Spanish Ministry of Education and Science
- European Regional Development Fund [MAT2004-23280-E, MAT2005-06544-C03]
- Junta de Castilla y Leon [VA039A05]
- National Science Foundation [0100273]
- NSF-EC Activity [0304510]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [0100273] Funding Source: National Science Foundation
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [0304510] Funding Source: National Science Foundation
The interaction and diffusion of lithium atoms in a (5,5) carbon nanotube is studied using density-functional theory. The Li-nanotube interaction perpendicular to the tube axis for a single Li inside and outside the tube is calculated and compared with the Li-graphene interaction obtained using the same technique. Both interactions are similar in the repulsive region but exhibit differences in their attractive part. Nevertheless, they can be described using a common parametrization. The Li-Li interaction is calculated as a function of their separation inside the tube. This interaction is similar to a screened repulsive Coulomb potential at small separations. However, at larger separations, the Li-Li interaction does not vanish and shows residual oscillations. This repulsive long-ranged interaction favors concerted diffusion of many Li atoms compared to the independent diffusion of individual Li inside the tube.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据