An extended cluster expansion for ground states of heterofullerenes
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DOI: 10.1038/s41598-017-16469-0
Abstract: It is challenging to determine the ground states of heterofullerenes due to the numerous isomers. Taking the C60-nBn heterofullerenes (1 ≤ n ≤ 4) as an example, our first-principles calculations with the isomer enumeration present the most stable structure… read more here.
Keywords: extended cluster; expansion; ground states; cluster expansion ... See more keywords