Theoretical Study on Second-order Nonlinear Optical Response of Lithiation Boron Nitride Nanotube
文献类型：期刊论文
| 作者 | Zhou ZJ ; Li XP ; Huang XR ; Wu ZJ ; Li ZR |
| 刊名 | chemical journal of chinese universities-chinese
 |
| 出版日期 | 2013 |
| 卷号 | 34期号:9页码:2152-2157 |
| 关键词 | STATIC 1ST HYPERPOLARIZABILITY DENSITY-FUNCTIONAL THEORY GRAPHENE NANORIBBON ATOMIC-NUMBER DIPOLE-MOMENT ALKALI-METAL SYSTEMS LI DEPENDENCE MOLECULES |
| ISSN号 | 0251-0790 |
| 通讯作者 | huang xr |
| 中文摘要 | the development and application of second-order nonlinear optics (nlo) materials are always blocked by the nonlinearity-transparency trade-off. improving this problem has become one of the most important researches in this field. in this paper, based on boron nitrogen nanotubes(bnnts), the structures and nonlinear optical properties of lithiation boron nitrogen nanotubes li-n-(n, 0, l) bnnts (n = 6 and 8, l=2-4) were studied in theory. the results show that there are strong charge transfers occurring from li atoms to boron nitrogen nanotubes, and the natural bond orbital (nbo) charges of li atoms in li-n-(n, 0, l) bnnts are 0. 769-0. 827 e, which is very close to +1, indicating that the multilithium salts of li-n-(n, 0, l) bnnts are formed. and we found that with the increasing of the length and the width of tubes, first hyperpolarizabilities regularly increase. what is more important is that the uv-vis adsorptions for li-n-(n, 0, l) bnnts are mainly near 270-290 nm. when increasing the length of tubes, li-n-(n, 0, l) bnnts have a small blue-shift, improving the nonlinearity-transparency trade-off. besides, li-n-(n, 0, l) bnnts also have large vertical ionization potentials(vips =5.85-6.00 ev), exhibiting higher stabilities. and thus li-n-(n, 0, l) bnnts may be promising candidate for high-performance nonlinear optical materials. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 中文 |
| WOS记录号 | WOS:000328926400022 |
| 公开日期 | 2014-04-15 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/49634]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Zhou ZJ,Li XP,Huang XR,et al. Theoretical Study on Second-order Nonlinear Optical Response of Lithiation Boron Nitride Nanotube[J]. chemical journal of chinese universities-chinese,2013,34(9):2152-2157. |
| APA | Zhou ZJ,Li XP,Huang XR,Wu ZJ,&Li ZR.(2013).Theoretical Study on Second-order Nonlinear Optical Response of Lithiation Boron Nitride Nanotube.chemical journal of chinese universities-chinese,34(9),2152-2157. |
| MLA | Zhou ZJ,et al."Theoretical Study on Second-order Nonlinear Optical Response of Lithiation Boron Nitride Nanotube".chemical journal of chinese universities-chinese 34.9(2013):2152-2157. |
入库方式： OAI收割
来源：长春应用化学研究所
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