水合钠离子团簇的第一性原理研究
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- 英文论文题名：Frist-principles study on the ionic clusters of hydrated sodium
- 论文作者：王鹏举 ; 石瑞丽 ; 刘澍 ; 王奕钧 ; 苏艳 ; 赵纪军
- 英文论文作者：Pengju Wang ; Ruili Shi ; Shu Liu ; Yijun Wang ; Yan Su ; Jijun Zhao ; School of Physics and Optoelectronic Engineering ; Dalian University of Technology
- 年：2016
- 作者机构：大连理工大学物理与光电工程学院;
- 论文关键词：第一性原理 ; 水合钠离子 ; 团簇
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十分会：纳米体系理论与模拟
- 语种：中文
- 分类号：O641.4
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十分会 ; 纳米体系理论与模拟
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：213k
- 原文格式：D
- 会议级别：全国
摘要
我们通过了第一性原理计算了水合钠离子团簇的结构、热力学和谱学等特征。我们在0K和真空环境的条件下搜索了水分子数到12的团簇结构,对很多异构体进行了优化并计算,发现对于水分子数大于等于5的结构,四配位的结构具有最低的结合能,其中水分子数为4和6的结构将被重点讨论。我们研究了离子与水分子和水分子之间的非共价相互作用对团簇的光谱特征和结合能的影响[1,2]。除此之外,我们还计算了键长、键角和平均电荷转移量等数据,并结合前人的实验和理论计算结果进行分析讨论。
We have studied structures, thermodynamic quantities, and spectra of small molecular clusters incorporating a single sodium ion [Na~+(H_2O)_n]with our ab initio calculation. We researched the structures form n=1 to n=12 at 0K and vacuum environment. A number of isomers were found and be optimized in geometry, while the structures of n=4 and n=6 will be discussed detailedly for their controversy. For n≥5, we found that the structures whose coordination number is 4 tended to be more stable. Therefore, we studied the influence on binding energies and spectra caused by noncovalent interactions including the ion-water interaction and water-water interaction [1,2], and the bond lengths, bond angles and average charge transfer were calculated and discussed.
We have studied structures, thermodynamic quantities, and spectra of small molecular clusters incorporating a single sodium ion [Na~+(H_2O)_n]with our ab initio calculation. We researched the structures form n=1 to n=12 at 0K and vacuum environment. A number of isomers were found and be optimized in geometry, while the structures of n=4 and n=6 will be discussed detailedly for their controversy. For n≥5, we found that the structures whose coordination number is 4 tended to be more stable. Therefore, we studied the influence on binding energies and spectra caused by noncovalent interactions including the ion-water interaction and water-water interaction [1,2], and the bond lengths, bond angles and average charge transfer were calculated and discussed.
引文
[1]Kim,J.;Lee,S.;Cho,S.J.;Mhin,B.J.;Kim,K.S.J.Chem.Phys.1995,102:839
[2]Miller,D.J.;Lisy,J.M.J.Am.Chem.Soc.2008,130:15393
[2]Miller,D.J.;Lisy,J.M.J.Am.Chem.Soc.2008,130:15393