石墨上$(H_2O)_n$团簇的全局势能极小值:TIP$N$P ($N=3,4,5$)族的比较研究

B. Gonz'alez, J. Hern'andez-Rojas, J. Bret'on, J. Llorente
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引用次数: 8

摘要

最近提出的水-石墨相互作用势(González\emph{等。物理。化学。C}\textbf{2007}, \emph{111}, 14862),三个TIP $N$ P ($N=3,\:4,\:5$)水-水相互作用模型和盆地跳跃全局优化被用来寻找(H $_{2}$ O) $_{n}$团簇在石墨(0001)表面上具有$n\leq21$的全局势能最小值的可能候选点,并对这些最小值进行比较研究。我们表明,除了较小的集群($n 6$。这些$n$值决定了这些潜在模型在纳米尺度上水-石墨相互作用疏水性的优势阈值。
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Global Potential Energy Minima of $(H_2O)_n$ Clusters on Graphite: A Comparative Study of the TIP$N$P ($N=3,4,5$) Family
The water-graphite interaction potential proposed recently (Gonz\'alez et al.\emph{J. Phys. Chem. C} \textbf{2007}, \emph{111}, 14862), the three TIP$N$P ($N=3,\:4,\:5$) water-water interaction models, and basin-hopping global optimization are used to find the likely candidates for the global potential energy minima of (H$_{2}$O)$_{n}$ clusters with $n\leq21$ on the (0001)-surface of graphite and to perform a comparative study of these minima. We show that, except for the smaller clusters ($n 6$. These $n$ values determine the threshold of dominance of the hydrophobic nature of the water-graphite interaction at the nanoscopic scale for these potential models.
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