Open AccessA quasi-dynamics method for searching for cluster isomers
Author(s) -
Zhou Shi-Yun,
Wenqiang Yin,
Xi-Jing Ning
Publication year - 2008
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.57.387
Subject(s) - cluster (spacecraft) , molecular dynamics , spectrum (functional analysis) , energy (signal processing) , dynamics (music) , helium , physics , cluster analysis , chemical physics , statistical physics , materials science , atomic physics , molecular physics , computer science , quantum mechanics , acoustics , programming language , machine learning
A quasi-dynamics method is developed to search for cluster isomers and can quickly produce isomers which are probable in gas-phase growth under common experimental conditions. We studied the spectrum of C21 isomers by the method and performed molecular dynamics simulations on the clustering processes of 21 isolated carbon atoms in helium buffer, showing that the isomers formed in the dynamical process at higher probabilities are all contained in the isomer spectrum obtained by the method. The potential energy of the most stable configuration in our spectrum is much lower than that obtained by the genetic algorithm Chem. Phys. Lett. 364 2132002.