Calculations of the C2 fragmentation energies of higher fullerenes C80 and C82

Journal of Molecular Modeling

Volumn 13, Issue 9, 2007, Pages 981-986

  Dolgonos, Grygoriy A ^a,b   Peslherbe, Gilles H ^a  

^a Gina Cody School of Engineering and Computer Science   (Canada)

^b LABORATOIRE DE PHYSIQUE DES INTERFACES ET DES COUCHES MINCES   (France)

Author keywords

Ab initio and density functional theory calculations; Binding energy; Fragmentation energy; Fullerenes; Tight binding models

Indexed keywords

CARBON NANOTUBE; FULLERENE DERIVATIVE;

AB INITIO CALCULATION; ANALYTICAL ERROR; ARTICLE; CHEMICAL REACTION KINETICS; CHEMICAL STRUCTURE; COMPUTER ANALYSIS; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; EMPIRICISM; ENERGY; FRAGMENTATION REACTION; GEOMETRY; IONIZATION; MOLECULAR STABILITY; PRIORITY JOURNAL; CHEMISTRY; COMPUTER SIMULATION; DRUG STABILITY; ISOMERISM; KINETICS;

COMPUTER SIMULATION; DRUG STABILITY; FULLERENES; ISOMERISM; KINETICS;

EID: 34547624171     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-007-0216-5     Document Type: Article

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