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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 19(13), p. 8805

DOI: 10.1039/c1cp20359b

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Molecular wheel to monocyclic ring transition in boron-carbon mixed clusters C2B6- and C3B5-

Journal article published in 2011 by Timur R. Galeev ORCID, Alexander S. Ivanov ORCID, Constantin Romanescu, Wei-Li Li ORCID, Konstantin V. Bozhenko, Lai-Sheng Wang, Alexander I. Boldyrev
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This paper is available in a repository.

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Abstract

In this joint experimental and theoretical work we present a novel type of structural transition occurring in the series of C(x)B(8-x)(-) (x=1-8) mixed clusters upon increase of the carbon content from x=2 to x=3. The wheel to ring transition is surprising because it is rather planar-to-linear type of transition to be expected in the series since B(8), B(8)(-), B(8)(2-) and CB(7)(-) are known to possess wheel-type global minimum structures while C(8) is linear.