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The double-funnel energy landscape of the 38-atom Lennard-Jones cluster

Abstract:

The 38-atom Lennard-Jones cluster has a paradigmatic double-funnel energy landscape. One funnel ends in the global minimum, a face-centered-cubic (fcc) truncated octahedron. At the bottom of the other funnel is the second lowest energy minimum which is an incomplete Mackay icosahedron. We characterize the energy landscape in two ways. First, from a large sample of minima and transition states we construct a disconnectivity graph showing which minima are connected below certain energy threshol...

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Publication status:
Published

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Publisher copy:
10.1063/1.478595

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
110
Issue:
14
Pages:
6896-6906
Publication date:
1999-04-08
DOI:
ISSN:
0021-9606
URN:
uuid:c653a1f8-3357-49fd-8720-a7914615dcf9
Source identifiers:
36911
Local pid:
pubs:36911
Language:
English

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