文献类型：期刊文献

中文题名：含氰基混合液晶太赫兹波吸收模拟研究

英文题名：Simulation study on terahertz absorption of liquid crystal mixture with cyano radical

作者：董建奇[1];程文其[1];李梦阁[1];陈泽章[2];马恒[3]

第一作者：董建奇

通讯作者：Ma, H[1]

机构：[1]河南师范大学物理与材料科学学院;[2]新乡学院物理与电子工程学院;[3]河南师范大学物理与材料科学学院河南省光伏材料重点实验室

第一机构：河南师范大学物理与材料科学学院,河南新乡453007

通讯机构：[1]corresponding author), Henan Normal Univ, Dept Phys, Henan Key Lab Photovolta Mat, Xinxiang 453007, Peoples R China.

年份：2017

卷号：32

期号：8

起止页码：590-595

中文期刊名：液晶与显示

外文期刊名：Chinese Journal of Liquid Crystals and Displays

收录：CSTPCD;;Scopus(收录号：2-s2.0-85028556434);WOS:【ESCI(收录号:WOS:000415703000002)】；北大核心:【北大核心2014】；CSCD:【CSCD2017_2018】；

基金：Supported by national Natural Science Foundation of China(No.61510016)

语种：中文

中文关键词：E7;液晶;太赫兹;密度泛函;吸收;分子基团

外文关键词：E7; liquid crystal; terahertz; density functional theory; absorption; molecular groups

摘要：E7是一种常用的强极性液晶混合物,它具有较高的光学各向异性和较宽的向列相温度范围。本文利用量子化学计算方法,采用基于密度泛函理论的Gaussian98程序包,对构成E7各成分液晶分子在太赫兹波段的吸收进行了研究。基于分子基团对太赫兹波吸收特性,与有关文献的实验数据进行了对比。结果表明,构成分子核心的苯环,分子侧链上的氧原子等,都会对分子吸收强度、吸收峰位置和数目带来较大影响。在实验难以测量的较低太赫兹频段,计算工作仍然能够给出清晰完整的分子振动吸收信息。在较高频率波段,计算得到的分子振动吸收信息与已有的实验数据符合的较好。
E7is a commonly used polar liquid crystal mixture,which has a high optical anisotropy and a wide temperature range of nematic phase.In this work,the absorption characteristics on terahertz band of E7 are studied using the quantum chemistry method,which is called Gaussian98 program based on density functional theory.The terahertz absorption of the constitutional molecular groups were analyzed and compared with the experimental data.The results show that the number of benzene rings and the presence of oxygen atom in the molecular side chain will influence the terahertz absorption strongly in the intensity,the location and number of absorption peaks.Compared with the experimental references,the calculated absorption information of molecular vibration in the lower frequencyband is more clear and complete.In the higher frequency band,the absorption of the calculated molecular vibration is agreement well with the experimental data.