Structural evolution of triniobium carbide clusters: evidence of large Cn chains (n = 3-4) in Nb3Cn- (n = 5-10) clusters

First-principle density functional calculations and photoelectron spectroscopy experiments show that triniobium carbide clusters exist in multiple motifs. The Nb(3)C(n)(-) (n = 5-10) series have isomers surrounding a triangular Nb(3) base while incorporating Nb-C bonding. We provide evidence of not...

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Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2010-01, Vol.114 (3), p.1290-1297
Main Authors: Clayborne, Peneé A, Jones, Jr, Charles E, Gupta, Ujjwal, Melko, Joshua J, Khanna, Shiv N, Castleman, Jr, A W
Format: Article
Language:English
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Summary:First-principle density functional calculations and photoelectron spectroscopy experiments show that triniobium carbide clusters exist in multiple motifs. The Nb(3)C(n)(-) (n = 5-10) series have isomers surrounding a triangular Nb(3) base while incorporating Nb-C bonding. We provide evidence of not only C(2) carbon chains but also stable isomers with previously unidentified C(3) and C(4) carbon chains in triniobium carbide clusters.
ISSN:1520-5215
DOI:10.1021/jp905022p