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Accurate Melting Temperatures for Neon and Argon from Ab Initio Monte Carlo Simulations
Author(s) -
Pahl Elke,
Calvo Florent,
Koči Love,
Schwerdtfeger Peter
Publication year - 2008
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200802743
Subject(s) - neon , argon , monte carlo method , ab initio , materials science , statistical physics , atomic physics , melting temperature , ab initio quantum chemistry methods , physics , molecule , mathematics , quantum mechanics , statistics , composite material
Monte Carlo simulations using first‐principles many‐body interaction potentials for clusters containing “magic numbers” of neon and argon atoms (Ne N , Ar N , N =13, 55, 147, 309, 923) can provide melting temperatures T m , which when extrapolated to the bulk are in excellent agreement with experimental findings.