Solution Structure of Energy Stored System I: Aqua-B(OH)(4)(-): A DFT, Car-Parrinello Molecular Dynamics, and Raman Study

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	Solution Structure of Energy Stored System I: Aqua-B(OH)(4)(-): A DFT, Car-Parrinello Molecular Dynamics, and Raman Study
	Zhou, Yongquan1,2 ; Fang, Yan1 ; Fang, Chunhui1 ; Zhu, Fayan1 ; Ge, Haiwen1 ; Chen, Qiaoling 1,2
	2013-10-03
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY B
卷号	117 期号:39 页码:11709-11718
摘要	A systematic study on the structure, stability, and Raman spectra of the metaborate anion hydrated clusters, B(OH)(4)(-)(H2O)(n), (n = 1-15) was carried out by DFT in both gaseous and aqueous phase at the B3LYP/aug-cc-pVDZ level; all of these stable configurations were described, and the most stable hydrated clusters were chosen. The hydrogen bonds in those hydrated clusters were described in three different items: symmetrical double hydrogen bonding (DHB), single hydrogen bonding (SHB), and interwater hydrogen bonding (WHB). The distance of SHB is shorter than that of DHB, and multiple SHBs are more stable than a single DHB. In small size clusters (n <= 5), a structure with more DHBs is more stable than other arrangements. With continued increase in size, more SHBs were found in the first hydration sphere: when n >= 9, only SHBs can be found, and when n >= 12, a full hydration structure is formed with 12 SHBs and a hydration number of 10-12. The Car-Parrinello molecular dynamics simulation shows that only the first hydration sphere can be found, and the hydration number of B(OH)(4)(-) is 9.2 and the hydration distance is 3.68. The total symmetrical stretching vibration of B(OH)(4)(-) in hydrated B(OH)(4)(-)(H2O)(n) is blue shifted with increasing cluster size. After consideration of hydration, the calculated characteristic frequencies are in accord with the experiment characteristic frequency of B(OH)(4)(-).
语种	英语
引用统计
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/4478
专题	盐湖资源与化学实验室中国科学院青海盐湖研究所
作者单位	1.Chinese Acad Sci, Qinghai Inst Salt Lakes, CAS Key Lab Salt Lake Resources & Chem, Xining 810008, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Zhou, Yongquan,Fang, Yan,Fang, Chunhui,et al. Solution Structure of Energy Stored System I: Aqua-B(OH)(4)(-): A DFT, Car-Parrinello Molecular Dynamics, and Raman Study[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2013,117(39):11709-11718.
APA	Zhou, Yongquan,Fang, Yan,Fang, Chunhui,Zhu, Fayan,Ge, Haiwen,&Chen, Qiaoling.(2013).Solution Structure of Energy Stored System I: Aqua-B(OH)(4)(-): A DFT, Car-Parrinello Molecular Dynamics, and Raman Study.JOURNAL OF PHYSICAL CHEMISTRY B,117(39),11709-11718.
MLA	Zhou, Yongquan,et al."Solution Structure of Energy Stored System I: Aqua-B(OH)(4)(-): A DFT, Car-Parrinello Molecular Dynamics, and Raman Study".JOURNAL OF PHYSICAL CHEMISTRY B 117.39(2013):11709-11718.