First-principles investigation of the lattice vibrational properties of inorganic double helical XY (X = Li, Na, K, Rb, Cs; Y = P, As, Sb)
文献类型：期刊论文
| 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 |
| ISSN号 | 2046-2069 |
| 通讯作者 | Li, TW (reprint author), Henan Univ Sci & Technol, Sch Phys & Engn, Luoyang 471023, Peoples R China. |
| 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 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/25728]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 GB/T 7714 | 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,2016,6(56):50444—50450. |
| APA | Ju, WW,Wang, H,Li, TW,Liu, HH,&Han, H.(2016).First-principles investigation of the lattice vibrational properties of inorganic double helical XY (X = Li, Na, K, Rb, Cs; Y = P, As, Sb).RSC ADVANCES,6(56),50444—50450. |
| MLA | Ju, WW,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)".RSC ADVANCES 6.56(2016):50444—50450. |
入库方式： OAI收割
来源：上海应用物理研究所
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