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题名:
First-principles investigation of the lattice vibrational properties of inorganic double helical XY (X = Li, Na, K, Rb, Cs; Y = P, As, Sb)
作者: Ju, WW; Wang, H; Li, TW; Liu, HH; Han, H
刊名: RSC ADVANCES
出版日期: 2016
卷号: 6, 期号:56, 页码:50444—50450
关键词: RAMAN-SPECTRA ; DNA ; GRAPHENE ; NANOTUBES ; CRYSTAL ; MODES ; BC3
DOI: 10.1039/c6ra07792g
通讯作者: Li, TW (reprint author), Henan Univ Sci & Technol, Sch Phys & Engn, Luoyang 471023, Peoples R China.
文章类型: 期刊文献
英文摘要: Inorganic double helical XY (X = Li, Na, K, Rb, Cs; Y = P, As, Sb) materials are newly discovered compounds. Their structures are so simple that we can study their properties with first-principles calculations. Our calculation results show that their structures and lattice vibrational frequencies are sensitive to the cation (Li, Na, K, Rb, Cs) and anion (P, As, Sb). At the G point, there are Gamma optical vibrational modes, in which the in-phase and out-of-phase breathing modes, dipole mode, and out-of-phase rotating mode are characteristic modes. Owing to the special double helical structure, the frequency of the in-phase breathing mode is always higher than that of the out-of-phase breathing mode. Furthermore, the frequencies of these two breathing modes evolve differently with cation and anion. The dipole mode and out-of-phase rotating mode are A(2) modes. The frequency of the former decreases continuously from LiY to CsY, while the frequency of the latter firstly decreases, then increases, and finally approaches a stable value. Besides these characteristic modes, other modes are sensitive to ions, too. Our systematic calculation and analysis not only give much valuable insight into these newly discovered inorganic double helical XY, but also apply to other double helical compounds.
收录类别: SCI
语种: 英语
WOS记录号: WOS:000377515200007
ISSN号: 2046-2069
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/25728
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
Ju, WW,Wang, H,Li, TW,et al. First-principles investigation of the lattice vibrational properties of inorganic double helical XY (X = Li, Na, K, Rb, Cs; Y = P, As, Sb)[J]. RSC ADVANCES,2016-01-01,6(56):50444—50450.
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