Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes

Journal of Chemical Physics

Volumn 141, Issue 21, 2014, Pages

  Hu, Wei ^a   Lin, Lin ^a,b   Yang, Chao ^a   Yang, Jinlong ^c,d  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^d UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIZATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; MOLECULAR ORBITALS; PASSIVATION; POLES;

ARMCHAIR GRAPHENE; AROMATIC STRUCTURES; COHESIVE ENERGIES; ELECTRONIC SIMULATION; HIGHEST OCCUPIED MOLECULAR ORBITAL; KOHN-SHAM DENSITY-FUNCTIONAL THEORY; LOWEST UNOCCUPIED MOLECULAR ORBITAL; NUMBER OF ELECTRONS;

GRAPHENE;

EID: 84919340489     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4902806     Document Type: Article

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