Three-Dimensional Polymerized Cubic Phase of Fullerenes C28
Conference paper
Abstract
Geometrical parameters, heat of formation, energy of higher occupied and lower unoccupied states and density of one-electron states (DOS) for isolated molecule C28, dimer (C28)2 and cubic cluster (C28)8 are determined by using of semi-empirical quantum chemistry PM3-method. The results of calculations allows to assume the existence of polymerized cubic crystal structure of fullerene C28.
Keywords
A. Fullerenes Polymerization Cluster Crystal structure B. Cubic symmetry C. Molecular simulation Quantum-chemical calculations ModellingPreview
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