Oligomers of C20H8 polyhedral molecule: a computer simulation
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Abstract
DFT-PBE/DZ calculations of oligomers of C20H8 polyhedral molecule (derivative of C20 fullerene) were carried out. From the results obtained it follows that quasi-one-dimensional, quasi-two-dimensional, and three-dimensional polymers with compositions [C20H8]n can exist. The geometric parameters of the repeating units of these polymers were estimated.
Keywords
polyhedral molecules C20 fullerene and its derivative C20H8 quantum-chemical calculations density functional theory DFT-PBE methodPreview
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