期刊
PHYSICAL REVIEW B
卷 78, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.165403
关键词
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资金
- MEST (Center for Nanotubes and Nanostructured Composites)
- Korea Research Foundation [KRF-2005-070-C00041, KRF-2005-041-D00406]
- Korean Government MOEHRD [KRF-2006-341-C000015]
- KISTI
The stability of a dislocation defect with two pentagon-heptagon (5-7) pairs in a graphene layer is investigated within first-principles density-functional theory scheme. It is found that the structure of the dislocation defect with two 5-7 pairs becomes more stable than a local haeckelite structure which is composed of defect units of three pentagons and three heptagons (555-777 defect) when the number of vacancy units is ten and over. The simulation study of scanning tunneling microscopy reveals that the 5-7 pair defects perturb the wave functions of electrons near Fermi level to produce the (root 3x root 3)R30(0): a superlattice pattern.
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