原子与分子物理学报2016，Vol.33Issue(6)：983-988,6.DOI:10.3969/j.issn.1000-0364.2016.12.005
4,7-二（2-溴代噻吩-5-基）-2,1,3-苯并噻二唑-N-（1-辛基壬烷基）咔唑在ZnS（100）表面吸附的理论研究
Theoretical study of 4,7-di(2-bromothien-5-yl)-2,1,3-benzothiazole-N-(1-octylnonanyl) carbazole adsorption on ZnS(100) surface
摘要
Abstract
The stability and chemical activity of the low polymer (PC-DTBT)n(n=1-5) for 4,7 -di(2 -bromothien-5-yl) -2,1,3-benzothiazole-N-(1-octylnonanyl) carbazole ( PC-DTBT for short) are in-vestigated by density functional theory( DFT) at the GGA/PW91/DNP level. The computational results show that the stability gradually decreases and the chemical activity gradually strengthens with the increasing polymerization degree. Moreover, the density functional theory and periodic slab model are used to investigate the monomer PC-DTBT adsorption on ZnS(100) surface. The Mulliken charge and frontier orbital of the ZnS(100) -PC-DT-BT are also discussed. The results reveal that the charge of 0. 200 e transfers from the ZnS(100) surface to the PC-DTBT and the energy gap becomes narrow during the adsorption has occurred. It is found that the above-mentioned theoretical calculations agree well with the experiment results.关键词
4,7-二(2-溴代噻吩-5-基) -2,1,3-苯并噻二唑-N-(1-辛基壬烷基)咔唑/ZnS(100)表面/密度泛函理论/化学活性/电子结构Key words
4,7-di(2-bromothien-5-yl) -2,1,3-benzothiazole-N-(1-octylnonanyl)carbazole/ZnS (100) surface/Density functional theory/Chemical activity/Electronic structure分类
化学化工引用本文复制引用
夏琼,张福兰,黄辉胜,徐伯华..4,7-二（2-溴代噻吩-5-基）-2,1,3-苯并噻二唑-N-（1-辛基壬烷基）咔唑在ZnS（100）表面吸附的理论研究[J].原子与分子物理学报,2016,33(6):983-988,6.基金项目
重庆市教委科学技术资助项目(KJ131318, KJ1401227) （KJ131318, KJ1401227）
重庆市涪陵区科技计划资助项目(FLKJ2015ABA1042) （FLKJ2015ABA1042）
重庆市无机特种功能材料重点实验室资助项目(KFKT201506) （KFKT201506）
