Coupled cluster and density functional theory calculations of atomic hydrogen chemisorption on pyrene and coronene as model systems for graphene hydrogenation

Journal of Physical Chemistry A

Volumn 116, Issue 26, 2012, Pages 7154-7160

  Wang, Ying ^a,b   Qian, Hu Jun ^a   Morokuma, Keiji ^c   Irle, Stephan ^a,b  

^a NAGOYA UNIVERSITY   (Japan)

^b NATIONAL INSTITUTE FOR FUSION SCIENCE   (Japan)

^c KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

A-CENTER; AB INITIO; ATOMIC HYDROGEN; BASIS SETS; CARBON ATOMS; CARBON BOND; CHANNEL BARRIER; CORONENE; COUPLED CLUSTERS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY FUNCTIONALS; HYDROGEN ATOMS; MODEL SYSTEM; MULTIREFERENCE WAVE FUNCTIONS; OPEN-SHELL; POTENTIAL ENERGY CURVES; THEORETICAL TREATMENTS;

ATOMS; BINDING ENERGY; CALCULATIONS; CHEMISORPTION; GRAPHENE; HYDROGEN; HYDROGENATION; NUMERICAL METHODS;

DENSITY FUNCTIONAL THEORY;

EID: 84863622371     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3023666     Document Type: Article

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