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Structural isomerism of niobium clusters and its role on reactivity

โœ Scribed by Saroj K. Nayak; B.K. Rao; S.N. Khanna; P. Jena

Book ID
103037193
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
356 KB
Volume
259
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Structures and energetics of Nb clusters are studied using a many-body potential based on the tight binding formulation and molecular dynamics simulations. Local and global minima are searched using steepest descent and conjugate gradient methods. Sequences of minima are thus ordered by energy revealing energetically degenerate isomers. While Nbn clusters for n _< 7 do not exhibit any structural isomerism, larger Nbn clusters do. In particular, Nbll has two isomers with almost the same binding energy but completely different geometries. The role of geometry on reactivity is discussed and compared with recent experiments.

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