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What can calculations employing empirical potentials teach us about bare transition-metal clusters?

Abstract:

The implications for transition-metal clusters of theoretical results for systems containing 10-148 atoms bound by empirical potentials have been considered. The effects of the range of the interatomic pair potential and anisotropy on the potential-energy surface are now quite well understood. For example, as the range decreases the favoured morphology changes from icosahedral to decahedral and then to cuboctahedral. Since strain increases with size the crossover between electronic and geomet...

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Publication status:
Published

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Publisher copy:
10.1039/dt9960000611

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Issue:
5
Pages:
611-623
Publication date:
1996-03-07
DOI:
EISSN:
1364-5447
ISSN:
1472-7773
URN:
uuid:66d8da6a-a38e-4550-b14b-e3f3bfcb2759
Source identifiers:
45068
Local pid:
pubs:45068

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