期刊
PHYSICAL REVIEW B
卷 84, 期 24, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.245410
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资金
- Austrian Science Foundation [I 319-N20]
- Austrian Science Fund (FWF) [I 319] Funding Source: researchfish
We present density functional calculations of the adsorption of a single Au atom on the h-BN/Rh(111) nanomesh and compare it to Au adsorption on a pure h-BN surface. While Au binds only weakly to pure h-BN (similar to graphene) or to BN at the wires of the nanomesh, the subsurface Rh atoms in the pores of the nanomesh modify the electronic structure of h-BN considerably and Au adsorbs strongly on top of the B atoms. A large outward relaxation of the B atom accompanies the strong covalent interaction and, in addition, the Au atoms are significantly charged. The results provide a first explanation of the ability of the h-BN nanomesh to trap small metal clusters in its pores.
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