Self-consistent-charge density-functional tight-binding/MD simulation of transition metal catalyst particle melting and carbide formation

Journal of Computational and Theoretical Nanoscience

Volumn 8, Issue 9, 2011, Pages 1755-1763

  Okamoto, Yoshiko ^a   Kawamura, Fuyuko ^a   Ohta, Yasuhito ^a,b   Page, Alister J ^a   Irle, Stephan ^c   Morokuma, Keiji ^a,d  

^a KYOTO UNIVERSITY   (Japan)

^b NARA WOMEN'S UNIVERSITY   (Japan)

^c NAGOYA UNIVERSITY   (Japan)

^d EMORY UNIVERSITY   (United States)

Author keywords

Carbon Nanotube Formation; Density Functional Tight Binding; Molecular Dynamics Simulations; VLS Mechanism

Indexed keywords

ALL METAL; CARBIDE FORMATION; CARBON SURFACE DIFFUSION; CATALYTIC CHEMICAL VAPOR DEPOSITION; CO CLUSTERS; DENSITY-FUNCTIONAL TIGHT-BINDING; ELECTRONIC TEMPERATURE; HIGH TEMPERATURE; LINDEMANN INDEX; MD SIMULATION; MELTING BEHAVIOR; MODEL SYSTEM; MOLECULAR DYNAMICS SIMULATIONS; NANOTUBE FORMATION; NI CLUSTERS; PICOSECONDS; QUANTUM CHEMICAL MOLECULAR DYNAMICS SIMULATIONS; RING FORMATION; SELF CONSISTENT CHARGES; SURFACE CARBIDES; TEMPERATURE RANGE; TIME-SCALES; TRANSITION METAL CATALYSTS; TRANSITION-METAL CLUSTERS; VLS MECHANISM;

CARBIDES; CARBON CLUSTERS; CARBON NANOTUBES; CATALYSTS; CHEMICAL VAPOR DEPOSITION; CHEMISORPTION; COBALT; COMPUTER SIMULATION; MELTING; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; WAVE FUNCTIONS;

COBALT COMPOUNDS;

EID: 84856942510     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2011.1879     Document Type: Article

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