Interactions between free radicals and a graphene fragment: Physical versus chemical bonding, charge transfer, and deformation

Journal of Computational Chemistry

Volumn 32, Issue 15, 2011, Pages 3264-3268

  Wang, Fengting T ^a   Chen, Lei ^a   Tian, Chuanjin J ^a   Meng, Yan ^a   Wang, Zhigang G ^a   Zhang, Ruiqin Q ^a,b   Jin, Mingxing X ^a   Zhang, Ping ^a   Ding, Dajun J ^a  

^a JILIN UNIVERSITY   (China)

^b CITY UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

chemical adsorption; density functional tight binding method; free radicals; graphene fragment; physical adsorption

Indexed keywords

A-DENSITY; ADSORPTION ENERGIES; ATOMIC DISPLACEMENT; CHEMICAL ADSORPTION; CHEMICAL BONDINGS; DENSITY FUNCTIONAL TIGHT BINDING METHOD; INTERACTION PATH; MATERIAL SURFACE; NON-HYDROGEN ATOMS; PHYSICAL ADSORPTION; TOTAL ENERGY;

ADSORPTION; BINDING ENERGY; CHARGE TRANSFER; CHEMICAL BONDS; DEFORMATION; FREE RADICALS;

GRAPHENE;

EID: 80053217723     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21910     Document Type: Article

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