Quantum states and diffusion of lithium atom motion on a graphene

Yoshiyuki Kubota, Nobuki Ozawa, Hiroshi Nakanishi, Hideaki Kasai

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)


The wave functions and eigenenergies for lithium (Li) atom motion on a graphene were obtained by solving a Schrödinger 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.

Original languageEnglish
Article number014601
JournalJournal of the Physical Society of Japan
Issue number1
Publication statusPublished - 2010 Jan


  • Diffusion
  • Graphene
  • Lithium
  • Wave function


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