Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes

Carbon

Volumn 72, Issue , 2014, Pages 22-37

  Wang, Ying ^a,b   Gao, Xingfa ^c   Qian, Hu Jun ^d   Ohta, Yasuhito ^e   Wu, Xiaona ^a   Eres, Gyula ^f   Morokuma, Keiji ^e,g   Irle, Stephan ^a  

^a NAGOYA UNIVERSITY   (Japan)

^b CHANGCHUN INSTITUTE OF APPLIED CHEMISTRY   (China)

^c INSTITUTE OF HIGH ENERGY PHYSICS   (China)

^d JILIN UNIVERSITY   (China)

^e KYOTO UNIVERSITY   (Japan)

^f OAK RIDGE NATIONAL LABORATORY   (United States)

^g EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSTRACTING; ACETYLENE; CARBIDES; CARBON NANOTUBES; CHEMICAL VAPOR DEPOSITION; COMBUSTION SYNTHESIS; CROSSLINKING; CRYSTALLIZATION; DENSITY FUNCTIONAL THEORY; LIGHTING; MOLECULAR DYNAMICS; NUCLEATION; QUANTUM CHEMISTRY; REACTION KINETICS;

CROSSLINKING REACTION; DENSITY FUNCTIONAL TIGHT BINDINGS; DISPROPORTIONATIONS; HYDROGEN ABSTRACTION; HYDROGEN-TRANSFER REACTIONS; NUCLEATION MECHANISM; QUANTUM CHEMICAL MOLECULAR DYNAMICS; QUANTUM-CHEMICAL SIMULATIONS;

HYDROGEN;

EID: 84900575875     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2014.01.020     Document Type: Article

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