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Issue 6, 2015
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Self-assembly of metal atoms (Na, K, Ca) on graphene

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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.

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

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Article information

10 Oct 2014
17 Dec 2014
First published
18 Dec 2014

Nanoscale, 2015,7, 2352-2359
Article type

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

J. Zhou, S. Zhang, Q. Wang, Y. Kawazoe and P. Jena, Nanoscale, 2015, 7, 2352
DOI: 10.1039/C4NR05990E

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