Size-dependent transition from all-surface to interior-molecule structures in pure neutral water clusters
Size-dependent transition from all-surface to interior-molecule structures in pure neutral water clusters
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DOI：
10.1039/b209966g
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发表时间：
2003-01
影响因子：
3.3
通讯作者：
B. Hartke
中科院分区：
文献类型：
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作者：
B. Hartke
用TTM 2-F势和一种大规模并行的进化算法对n=2-30的纯中性水团簇进行了全局几何优化。从所有表面到水为中心的结构的尺寸依赖的过渡被发现，在n=17开始。对于n= 13，17，21，22，.的全局最小结构，水分子的排列与以前在更简单的TIP 4P势中发现的水分子的排列有质的不同，表明这种势无法模拟这种结构转变。这两个潜在的功能是负责观察到的结构差异进行了调查。在OH-拉伸区域的红外光谱的模拟表明，它可能是可能的，以区分实验中发现的所有表面和水为中心的结构。
Global geometry optimizations of pure neutral water clusters in the size range n=2–30 have been performed, using the TTM2-F potential and a massively parallel implementation of an evolutionary algorithm. A size-dependent transition from all-surface to water-centered structures is found, starting at n=17. Global minimum structures for n=13,17,21,22, … have qualitatively different arrangements of water molecules from those found previously for the much simpler TIP4P potential, indicating an inability of this potential to model this structural transition. Which features of these two potentials are responsible for the structural differences observed is investigated. Simulations of infrared spectra in the OH-stretch region indicate that it may be possible to differentiate experimentally between the all-surface and water-centered structures found here.