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Type: Journal article
Title: Neutral tantalum - carbide clusters: A multiphoton ionization and density functional theory study
Author: Heaven, M.
Stewart, G.
Buntine, M.
Metha, G.
Citation: Journal of Physical Chemistry A, 2000; 104(15):3308-3316
Publisher: Amer Chemical Soc
Issue Date: 2000
ISSN: 1089-5639
1520-5215
Statement of
Responsibility: 
Michael W. Heaven, Gerarda M. Stewart, Mark A. Buntine, and Gregory F. Metha
Abstract: Neutral tantalum-carbide clusters, TamCn (m = 1-6, n = 1-7), have been formed in a supersonic expansion following the reaction of tantalum and acetylene in a laser ablation source. These clusters have been subjected to multiphoton ionization at 532 and 355 nm and the mass spectra recorded in a reflectron time-of-flight mass spectrometer. The cluster distributions show a drop off after m = 4 suggesting the stabilization of clusters containing four tantalum atoms. We have investigated the structures of these clusters using density functional theory and shown that the smaller clusters tend to form fragments of face-centered cubes, culminating in the formation of a distorted cube of stoichiometry Ta4C4. The structure of Ta4C4 is shown to be a distorted tetrahedron, or "butterfly", made up of four tantalum atoms with a carbon atom bonded to each face. The theoretical calculations also indicate that clusters containing three tantalum atoms form a triangle and that there is competition for the carbon atoms to bond to either the face or the edge of the tantalum triangle.
Description: © 2000 American Chemical Society
RMID: 0001000421
DOI: 10.1021/jp993489v
Appears in Collections:Chemistry publications
Environment Institute publications

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