โ Scribed by Zhinan Ma; Wensheng Cai; Xueguang Shao
No coin nor oath required. For personal study only.
Cluster studies have attracted much interest in the past decades because of their extraordinary properties. To describe the interaction between atoms or molecules and predict the energies and structures, potential functions are developed. However, different potentials generally produce different structures and energies for a cluster. To study the effect of potentials on the structure of a cluster, He clusters in the size range of 13โ140 are investigated by LennardโJones (LJ), Pirani, and HartreeโFockโdispersion individual damping (HFDโID) potential with dynamic lattice searching (DLS) method. Potential function curves, cluster structures, bonds, and energies of the global minima are compared. The results show that cluster energies decrease with the values of the potential functions, the differences between structures depend upon the disagreements of the potentials, and the preferable motif of a cluster changes from icosahedron to decahedron with the increase of the derivative of the shortโrange part of the potentials. ยฉ 2011 Wiley Periodicals, Inc. J Comput Chem 2011
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