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Evolution of the potential energy surface with size for Lennard-Jones clusters

Abstract:

Disconnectivity graphs are used to characterize the potential energy surfaces of Lennard-Jones clusters containing 13, 19, 31, 38, 55, and 75 atoms. This set includes members which exhibit either one or two "funnels" whose low-energy regions may be dominated by a single deep minimum or contain a number of competing structures. The graphs evolve in size due to these specific size effects and an exponential increase in the number of local minima with the number of atoms. To combat the vast numb...

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Publication status:
Published

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Publisher copy:
10.1063/1.480217

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
111
Issue:
18
Pages:
8417-8428
Publication date:
1999-11-08
DOI:
ISSN:
0021-9606
URN:
uuid:f90dae86-0991-4083-9176-1ff0673f7d42
Source identifiers:
37223
Local pid:
pubs:37223
Language:
English

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