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Study of i nteraction between Li and graphene patch using first principles method

JINHUA WANG1,* , ZEPENG LI2

Affiliation

  1. School of Science, Tianjin University of Technology and Education, Tianjin, 300222, China
  2. College of Science, Civil Aviation University of China , 300300, China

Abstract

An investigation into the interaction s between Li and graphene patch (C48H18) was performed using first principles calculations including B3LYP/6 31G(d) and ROHF/6 31G(d) levels of theory. These calculations determined two adsor ption configurations, named bound and un bound configuration, which correspond to different separation distance s between Li and graphene patch. The results show that when Li is adsorbed, the site on top of the hexagon (H is the most stable position. The 2s valence electrons of Li are partially transferred to graphene patch and t he binding energy is 1.43eV at the H position for the bound configuration using the B3LYP me method. Th is study indicate s that it is more suitable on this scale to use the B3L YP method to deal with the interactions between adsorbed Li atom and graphene patch.

Keywords

Graphene patch Li, First principles.

Citation

JINHUA WANG, ZEPENG LI, Study of i nteraction between Li and graphene patch using first principles method, Optoelectronics and Advanced Materials - Rapid Communications, 8, 11-12, November-December 2014, pp.1053-1057 (2014).

Submitted at: Sept. 26, 2014

Accepted at: Nov. 13, 2014