Abstract
It is assumed that occupation of small trigonal vacancies in the fcc, bcc, and hcp lattices of C60 clusters leads to formation of superfulleride phases. Specific energies of 59 different phases are calculated. These data for fullendes are in agreement with their observed stability. The fcc cluster A9C60 and the bcc cluster A12C60 are predicted to be the most stable superfullerides.
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Translated fromZhurnal Strukturnoi Khimii, Vol. 38, No. 6, pp. 1122–1129, November–December, 1997.
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Mestechkin, M.M., Weiman, G.E. Occupation of trigonal vacancies and the spatial structure of superfullerides. J Struct Chem 38, 941–946 (1997). https://doi.org/10.1007/BF02763814
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DOI: https://doi.org/10.1007/BF02763814