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Title: Melting of “non-magic” argon clusters and extrapolation to the bulk limit

The melting of argon clusters Ar{sub N} is investigated by applying a parallel-tempering Monte Carlo algorithm for all cluster sizes in the range from 55 to 309 atoms. Extrapolation to the bulk gives a melting temperature of 85.9 K in good agreement with the previous value of 88.9 K using only Mackay icosahedral clusters for the extrapolation [E. Pahl, F. Calvo, L. Koči, and P. Schwerdtfeger, “Accurate melting temperatures for neon and argon from ab initio Monte Carlo simulations,” Angew. Chem., Int. Ed. 47, 8207 (2008)]. Our results for argon demonstrate that for the extrapolation to the bulk one does not have to restrict to magic number cluster sizes in order to obtain good estimates for the bulk melting temperature. However, the extrapolation to the bulk remains a problem, especially for the systematic selection of suitable cluster sizes.
Authors:
; ; ; ;  [1] ;  [2]
  1. Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Albany, Private Bag 102904, Auckland 0745 (New Zealand)
  2. Centre for Theoretical Chemistry and Physics, Institute of Natural and Mathematical Sciences, Massey University Albany, Private Bag 102904, Auckland 0745 (New Zealand)
Publication Date:
OSTI Identifier:
22255191
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALGORITHMS; ARGON; COMPUTERIZED SIMULATION; EXTRAPOLATION; MELTING; MELTING POINTS; MONTE CARLO METHOD