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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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Publication details

The article was received on 07 Dec 2014, accepted on 19 Feb 2015 and first published on 20 Feb 2015


Article type: Paper
DOI: 10.1039/C4CP05707D
Phys. Chem. Chem. Phys., 2015,17, 8769-8775

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    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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