Self-assembly of metal atoms (Na, K, Ca) on graphene

Jian Zhou, Shunhong Zhang, Qian Wang, Yoshiyuki Kawazoe, Puru Jena

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


A thorough search of the distribution pattern of Na, K, and Ca atoms on graphene surface, carried out using a synergistic combination of density functional theory and particle swarm optimization algorithm, yielded some unusual results. The equilibrium distribution is concentration and metal dependent; the metal atoms distribute uniformly when their coverage ratio M:C (M = Na, K, Ca) is 1:6, but Na and Ca atoms self-assemble to form parallel quasi-one-dimensional chains when their coverage is reduced to 1:8. At the higher concentration (M:C = 1:6), electron-phonon coupling calculations further show that the NaC6 is a superconductor with critical temperature of 5.8 K, which is the highest value among all the stable alkali or alkaline-earth metal decorated monolayer graphene systems studied to-date. At the lower concentration (M:C = 1:8) and depending on metal species, well-aligned atomic metal chains interact with graphene with varying intensity, making it possible to achieve either rigid or non-rigid band doping in graphene.

Original languageEnglish
Pages (from-to)2352-2359
Number of pages8
Issue number6
Publication statusPublished - 2015 Feb 14


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