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- W2034409134 abstract "Thermodynamic stability of neutral carbon nanoclusters of C m , up to the size of C 50 have been investigated using density functional theory. Four different symmetry point groups, C (m/2)h , acetylenic D (m/2)h , cumulenic D (m/2)h and D mh , have been considered for the clusters and the C (m/2)h has been found to be the most stable isomer for the studied clusters. Peierls transition is also studied for acetylenic D (m/2)h and cumulenic D (m/2)h point groups. It has been revealed that the relative stability of clusters converges to a constant value for clusters larger than C 38 . The changes of calculated structural parameters for these clusters, such as bond lengths, have been in agreement with their relative stability." @default.
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- W2034409134 date "2014-11-01" @default.
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- W2034409134 title "Thermodynamic stability and structural parameters of carbon nanoclusters" @default.
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