The nitrogen edge‐doped effect on the static first hyperpolarizability of the supershort single‐walled carbon nanotube
The nitrogen edge‐doped effect on the static first hyperpolarizability of the supershort single‐walled carbon nanotube
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DOI：
10.1002/jcc.21140
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发表时间：
2009-05
影响因子：
3
通讯作者：
Hong-liang Xu;Fangfang Wang;Zhiru Li;Bing-Qiang Wang;Di Wu;Wei Chen;Guangtao Yu;F. Gu;Y. Aoki-Y.
中科院分区：
文献类型：
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作者：
Hong-liang Xu;Fangfang Wang;Zhiru Li;Bing-Qiang Wang;Di Wu;Wei Chen;Guangtao Yu;F. Gu;Y. Aoki-Y.
本文系统地研究了氮边掺杂对超短单壁碳纳米管（5,0）结构、偶极矩和第一超极化率的影响。对于氮边缘掺杂对结构的影响，氮掺杂侧的平均直径（Du）随着掺杂氮数量(n)的增加而减小(4.044 (1)> 3.991 (2)> 3.941 (3)> 3.891 （4)> 3.844 Å(5)）。值得注意的是，氮边掺杂对偶极矩和第一超极化率的影响首次被揭示，这些新影响对于超短单壁碳纳米管来说是显著的（5,0）。在这7个氮掺杂结构的β0值中，最大的β0 （3155 au）比未掺杂结构（D5h）的β0 （7 au）大了近450倍。对于氮掺杂结构，β0值的顺序为3155 (1)>677 (2A)≈2817 (2B) > 1465 (3A)≈1458 (3B) > 670 (4) > 254 au(5)，这表明β0值与氮掺杂数之间存在两个有趣的关系：(1)氮掺杂数越小，β0值越大。(2)具有相同数量掺杂氮的结构具有几乎相同的β0值（3A为1465 au， 3B为1458 au）。对于频率依赖的β(−ω; ω, 0)和β(−2ω; ω, ω)，对氮掺杂数(n)的依赖与静态β0的情况类似。对于β(−2ω; ω, ω), ω = 0.005 au处的值为3220 (1)> 2720 (2A)≈2862 (2B) > 1480 (3A)≈1477 (3B) > 676 (4) > 256 au(5)。此外，还观察到β值对Du和电子空间范围< R2 >有重要的单调依赖性。有关β值影响的新认识将有助于设计高性能非线性光学材料。©2008 Wiley期刊公司计算机学报，2009
The nitrogen edge‐doped effect on the structure, dipole moment, and first hyperpolarizability of the supershort single‐walled carbon nanotube (5, 0) has been studied systematically. For the nitrogen edge‐doped effect on the structure, the mean diameter on the nitrogen‐doped side (Du) decreases as the number of doped‐nitrogen (n) increases (4.044 (1) > 3.991 (2) > 3.941 (3) > 3.891 (4) > 3.844 Å (5)). Significantly, the nitrogen edge‐doped effects on the dipole moment and first hyperpolarizability are revealed for the first time and these new effects are dramatic for the supershort single‐walled carbon nanotube (5, 0). Among the β0 values of these seven nitrogen‐doped structures, the largest β0 (3155 au) is larger by almost 450 times than the very small β0 (7 au) of undoped structure (D5h). For nitrogen‐doped structures, the order of the β0 values is 3155 (1) > 2677 (2A) ≈ 2817 (2B) > 1465 (3A) ≈ 1458 (3B) > 670 (4) > 254 au (5), which shows two interesting relationships between the β0 value and nitrogen‐doped number: (1) the smaller the nitrogen‐doped number, the larger the β0 value. (2) The structures with the same number of doped‐nitrogen have almost the same β0 values (1465 for 3A and 1458 au for 3B). As for the frequency‐dependent β (−ω; ω, 0) and β (−2ω; ω, ω), the dependence on the nitrogen‐doped number (n) is similar to the case of static β0. For β (−2ω; ω, ω) values at ω = 0.005 au are 3220 (1) > 2720 (2A) ≈ 2862 (2B) > 1480 (3A) ≈ 1477 (3B) > 676 (4) > 256 au (5). In addition, the important monotonic dependences of the β value on the Du and electronic spatial extent 〈R2〉 are also observed. The new knowledge of influence the β value will be beneficial to design high‐performance nonlinear optical (NLO) materials. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009