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Issue 14, 2015
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Planar tetracoordinate carbons with a double bond in CAl3E clusters

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Abstract

The potential energy surfaces of a series of clusters with the formula CAl3E (E = P, As, Sb, Bi) are systematically explored using density functional theory and high level ab initio calculations. The global minimum structure of these clusters contains a planar tetracoordinate carbon atom. The presence of a C[double bond, length as m-dash]E double bond is supported by the Wiberg bond indices, the adaptive natural density partitioning analysis, and the magnetic response. Our results show that these planar tetracoordinate carbon clusters are both thermodynamically and kinetically viable species in the gas phase.

Graphical abstract: Planar tetracoordinate carbons with a double bond in CAl3E clusters

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Article information


Submitted
07 Dec 2014
Accepted
19 Feb 2015
First published
20 Feb 2015

Phys. Chem. Chem. Phys., 2015,17, 8769-8775
Article type
Paper

Planar tetracoordinate carbons with a double bond in CAl3E clusters

Z. Cui, Y. Ding, J. L. Cabellos, E. Osorio, R. Islas, A. Restrepo and G. Merino, Phys. Chem. Chem. Phys., 2015, 17, 8769
DOI: 10.1039/C4CP05707D

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