Thermodynamic Properties of Ga27Si3 Cluster Using Density Functional Molecular Dynamics

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• 作者：Seyed Mohammad Ghazi ; D. G. Kanhere
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：January 12, 2012
• 年：2012
• 卷：116
• 期：1
• 页码：11-17
• 全文大小：466K
• 年卷期：v.116,no.1(January 12, 2012)
• ISSN：1520-5215

文摘

Density functional molecular dynamical calculations have been carried out to explore the effect of silicon impurities on thermodynamic properties of Ga₃₀. We have obtained 500 distinct low energy equilibrium geometries of Ga₂₇Si₃ in order to obtain reliable ground state geometry. The specific heat has been calculated using multiple histogram techniques and compared with that of Ga₃₀. We demonstrate that silicon impurities have a dramatic effect on the thermodynamic properties of the host cluster. In contrast to Ga₃₀, the specific heat of Ga₂₇Si₃ shows a clear melting peak at 鈮?00 K, changing the character of Ga₃₀ from a nonmelter to a melter.