標題: Substrate-induced structures of bismuth adsorption on graphene: a first principles study
作者: Lin, Shih-Yang
Chang, Shen-Lin
Chen, Hsin-Hsien
Su, Shu-Hsuan
Huang, Jung-Chun
Lin, Ming-Fa
電子物理學系
Department of Electrophysics
公開日期: 28-Jul-2016
摘要: The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of a substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly deformed monolayer graphene are all simulated. Adatom arrangements are thoroughly studied by analyzing the ground-state energies, bismuth adsorption energies, and Bi-Bi interaction energies of different adatom heights, inter-adatom distance, adsorption sites, and hexagonal positions. A hexagonal array of Bi atoms is dominated by the interactions between the buffer layer and the monolayer graphene. An increase in temperature can overcome a similar to 50 meV energy barrier and induce triangular and rectangular nanoclusters. The most stable and metastable structures agree with the scanning tunneling microscopy measurements. The density of states exhibits a finite value at the Fermi level, a dip at similar to -0.2 eV, and a peak at similar to-0.6 eV, as observed in the experimental measurements of the tunneling conductance.
URI: http://dx.doi.org/10.1039/c6cp03406c
http://hdl.handle.net/11536/134017
ISSN: 1463-9076
DOI: 10.1039/c6cp03406c
期刊: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume: 18
Issue: 28
起始頁: 18978
結束頁: 18984
Appears in Collections:Articles