title: Melting of "non-magic" argon clusters and extrapolation to the bulk limit.
abstract: The melting of argon clusters ArN 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: Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Albany, Private Bag 102904, Auckland 0745, New Zealand.
authors: Florian
authors: F
authors: Senn
authors: Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Albany, Private Bag 102904, Auckland 0745, New Zealand.
authors: Jonas
authors: J
authors: Wiebke
authors: Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Albany, Private Bag 102904, Auckland 0745, New Zealand.
authors: Ole
authors: O
authors: Schumann
authors: Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Albany, Private Bag 102904, Auckland 0745, New Zealand.
authors: Sebastian
authors: S
authors: Gohr
authors: Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Albany, Private Bag 102904, Auckland 0745, New Zealand.
authors: Peter
authors: P
authors: Schwerdtfeger
authors: Centre for Theoretical Chemistry and Physics, Institute of Natural and Mathematical Sciences, Massey University Albany, Private Bag 102904, Auckland 0745, New Zealand.
authors: Elke
authors: E
authors: Pahl