期刊论文

Tang, G. P.;Zhang, Z. H.

英文

RSC Advances

2046-2069

2017

7

15

8927-8935

10.1039/c6ra27465j

National Natural Science Foundation of China [61371065, 11674039]; Hunan Provincial Natural Science Foundation of China [2015JJ2009, 2015JJ2013, 2015JJ3002]; Hunan Provincial Education Department [14A013, 15A004]; Construct Program of the Key Discipline in Hunan Province; Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province

本校为第一且通讯机构

Constructing periodic nanoscale holes on graphene to form graphene nanomeshes (GNMs) is an effective way for opening band gaps. The effect of different hydrogen terminations on the structural and electronic properties in the triangular array graphene nanomeshes is investigated systematically from first-principles. The calculated results from the formation energy, Gibbs free energy, and phonon band structure reveal that the di-hydrogenated sp3hybridization is the most favorable structure for the hole edges of GNMs except that the other hydrogen terminations may be stable under extremely-poor hy...