期刊
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
卷 79, 期 1, 页码 -出版社
PHYSICAL SOC JAPAN
DOI: 10.1143/JPSJ.79.014601
关键词
lithium; graphene; wave function; diffusion
资金
- Special Coordination Funds for the Global Center of Excellence (COE) program [H08]
- Cyber Media Center (Osaka University)
- ISSP Super Computer Center (University of Tokyo)
- Yukawa Institute (Kyoto University)
- Japan Atomic Energy Agency
The wave functions and eigenenergies for lithium (Li) atom motion on a graphene were obtained by solving a Schrodinger equation for Li atom motion using the potential energy surface constructed in the framework of density functional theory calculations. The wave functions for Li atom motion showed that the diffusion barriers are lower than those predicted by the potential energy surface due to the quantum effects. The diffusion coefficients based on the transition state theory showed that the diffusion from one hollow site to another along the carbon-carbon bond axis is favored at high temperature, compared to that via the midpoint of carbon-carbon bond.
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