Energetic and fragmentation stability of water clusters (H2O)n, n=2-30

被引：44

作者：

Liu, Xiaojie ^{[1
,4
,5
]}

Lu, Wen-Cai ^{[1
,2
,3
]}

Wang, C. Z. ^{[4
,5
]}

Ho, K. M. ^{[4
,5
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130021, Jilin, Peoples R China

[2] Qingdao Univ, Growing Base State Key Lab, Lab Fiber Mat & Modern Text, Qingdao 266071, Shandong, Peoples R China

[3] Qingdao Univ, Coll Phys, Qingdao 266071, Shandong, Peoples R China

[4] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA

[5] US DOE, Ames Lab, Ames, IA 50011 USA

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 508卷 / 4-6期

基金：

中国国家自然科学基金;

关键词：

BINDING-ENERGIES; HEXAMER CLUSTERS; AB-INITIO; SPECTRA; FORM;

D O I：

10.1016/j.cplett.2011.04.055

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio calculations have been performed to study the structural trend, energetic stability, and fragmentation behavior of water clusters (H2O)(2-30). We show that as size increases, the cluster structures evolve from a mono-ring motif to multi-ring and ring-stacking motifs, and then to stuffed cage structures. We also show that losing water molecules one-by-one is the most favorable fragmentation channel with a dissociation energy of similar to 11.53 kcal/mol. Small water clusters such as water dimer, trimer, and tetramer, can also be observed in the fragmentation products since they often appear in the second best fragmentation channel. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：270 / 275

页数：6

共 28 条

[1] Larger water clusters with edges and corners on their way to ice: Structural trends elucidated with an improved parallel evolutionary algorithm [J].