Theoretical study of small water clusters : low-energy fused cubic structures for (H2O)n, n = 8, 12, 16, and 20
Theoretical study of small water clusters : low-energy fused cubic structures for (H2O)n, n = 8, 12, 16, and 20
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DOI：
10.1021/j100122a005
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发表时间：
1993-05
期刊：
影响因子：
--
通讯作者：
C. J. Tsai;K. Jordan
中科院分区：
文献类型：
--
作者：
C. J. Tsai;K. Jordan
采用TIP4P势的力场计算被用来优化几种结构的（H2 O）n，n=8，12，16，和20团簇。（H2O）8具有低能的D2d和S4对称的立方结构，与前人的研究结果一致.最低能量形式的较大的集群被发现有融合的立方结构，而不是笼状或网络结构。通过MP2计算证实了（H2O）12的稠合立方结构的稳定性
Force field calculations employing the TIP4P potential are used to optimize several structures of the (H 2 O) n , n=8, 12, 16, and 20 clusters. (H 2 O) 8 is found to have, in agreement with previous studies, low-energy cubic structures of D 2d and S 4 symmetry. The lowest-energy forms of the larger clusters are found to have fused cubic structures rather than cagelike or networked structures. The stability of the fused cubic structures of (H 2 O) 12 is confirmed by means of MP2 calculations