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

Peneé A Clayborne; Charles E Jones Jr; Ujjwal Gupta; Joshua J Melko; Shiv N Khanna; A W Castleman Jr

doi:10.1021/jp905022p

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

J Phys Chem A. 2010 Jan 28;114(3):1290-7. doi: 10.1021/jp905022p.

Authors

Peneé A Clayborne¹, Charles E Jones Jr, Ujjwal Gupta, Joshua J Melko, Shiv N Khanna, A W Castleman Jr

Affiliation

¹ Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284-2000, USA.

PMID: 19673506
DOI: 10.1021/jp905022p

Abstract

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.