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Melting behaviors of icosahedral metal clusters studied by Monte Carlo simulations
Author(s) -
Lee Young Joo,
Maeng Jae Yeol,
Lee EokKyun,
Kim Bongsoo,
Kim Sehun,
Han KyuKwang
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(20000415)21:5<380::aid-jcc4>3.0.co;2-c
Subject(s) - icosahedral symmetry , vacancy defect , atom (system on chip) , chemistry , monte carlo method , cluster (spacecraft) , metal , coordination number , chemical physics , crystallography , condensed matter physics , physics , ion , statistics , mathematics , organic chemistry , computer science , programming language , embedded system
We present an atom‐resolved analysis method that traces physical quantities such as the root‐mean‐square bond length fluctuation and coordination number for individual atoms as functions of temperature or time. This method is applied to explain the temperature‐dependent behaviors of three types of Ni N ( N =12,13,14) clusters. The detailed studies for the three types of clusters reveal characteristics as follows: (a) as the temperature increases, all three types of clusters undergo two‐stage melting, irrespective of the existence of vacancy or adatom on the icosahedral surfaces, (b) the melting of icosahedral clusters with vacancy starts with vacancy hopping, which has not been observed for any type of small clusters ( N <34), (c) the melting of the icosahedral clusters with adatom ( N =14) is initiated by adatom hopping, followed by the site exchange between the adatom and surface atoms. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 380–387, 2000