超碱金属掺杂纳米笼的理论研究
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- 英文论文题名：Thoeretical study of superalkali-doped nanocages
- 论文作者：李祥辉 ; 孙伟明 ; 李春艳
- 英文论文作者：Xiang-Hui Li ; Wei-Ming Sun ; Chun-Yan Li ; Medical Technology and Engineering College ; Fujian Medical University ; Department of Basic Chemistry ; Faculty of Pharmacy ; Fujian Medical University
- 年：2016
- 作者机构：福建医科大学医学技术与工程学院;福建医科大学药学院基础化学系;
- 论文关键词：超碱金属 ; 纳米笼 ; 非线性光学 ; 理论计算
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十分会：纳米体系理论与模拟
- 语种：中文
- 分类号：TB383.1;O611
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十分会 ; 纳米体系理论与模拟
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：238k
- 原文格式：D
- 会议级别：全国
摘要
本文通过将超碱金属Li_3O与Al_(12)N_(12)结合,首次从理论上设计并研究了一系列Li_3O@Al_(12)N_(12)复合物。研究表明此类复合物含有弥散的额外电子,因此可以归类为新型的无机电子化物~([1])。因此,此类电子化物具有相当大的第一超极化率(高达1.86×10~7au)。而且,最稳定的Li_3O@Al_(12)N_(12)不但具有很高的稳定性,并且具有非常好的深紫外透明度~([2])。我们还系统研究了超碱金属和纳米笼的种类对此类电子化物的NLO响应的影响。本文提出了一种设计稳定无机电子化物的有效策略,对于设计高性能的NLO分子具有重要意义。
By doping superalkali Li_3O on the Al_(12)N_(12) nanocage,a series of Li_3O@Al_(12)N_(12) compounds were theoretically designed and investigated in theory for the first time.It is revealed that these species contain diffuse excess electrons,and thus can be regarded as inorganic electrides of new type.As expected,these proposed electrides possess considerable first hyperpolarizabilities(β_0)up to 1.86×10~7 au.Especially,the lowest-energy Li_3O@Al_(12)N_(12) also exhibit high stability and excellent deep-ultraviolet transparency.Moreover,the effect of superalkali and nanacage subunits on the NLO response was also systemically investigated.This study may be significant in terms of providing an effective strategy to design thermally stable inorganic electrides as potential NLO molecules of high-performance.
By doping superalkali Li_3O on the Al_(12)N_(12) nanocage,a series of Li_3O@Al_(12)N_(12) compounds were theoretically designed and investigated in theory for the first time.It is revealed that these species contain diffuse excess electrons,and thus can be regarded as inorganic electrides of new type.As expected,these proposed electrides possess considerable first hyperpolarizabilities(β_0)up to 1.86×10~7 au.Especially,the lowest-energy Li_3O@Al_(12)N_(12) also exhibit high stability and excellent deep-ultraviolet transparency.Moreover,the effect of superalkali and nanacage subunits on the NLO response was also systemically investigated.This study may be significant in terms of providing an effective strategy to design thermally stable inorganic electrides as potential NLO molecules of high-performance.
引文
[1]S.Matsuishi,Y.Toda,M.Miyakawa,K.Hayashi,T.Kamiya,M.Hirano,I.Tanaka and H.Hosono,Science,2003,301,626-629.
[2]S.Zhao,P.Gong,L.Bai,X.Xu,S.Zhang,Z.Sun,Z.Lin,M.Hong,C.Chen and J.Luo,Nature Commun.,2014,5,4019.
[2]S.Zhao,P.Gong,L.Bai,X.Xu,S.Zhang,Z.Sun,Z.Lin,M.Hong,C.Chen and J.Luo,Nature Commun.,2014,5,4019.