不同电场强度下Au取代二元胺DAPDI结构和性质的理论研究

Theoretical investigations of structures and properties of Au substituted diamine DAPDI at different electric field intensities

采用密度泛函理论(DFT)研究了一种分子导线:Au取代二元胺N,N'—bis(4—amino—2,3,5,6—tetramethylphenyl)phtalene—1,2,4,5—dicarboximide(DAPDI),并对它在不同电场强度下的结构和性质进行了分析.结果表明,该分子导线无论几何结构还是电子结构都对外电场很敏感.总电偶极矩及其X方向分量会跟随外电场持续线性的增加,因此强外电场可将该分子高度极化.

Theoretical investigations on the Au substituted diamine N, N＇--bis （4--amino--2, 3, 5, 6--tetram- ethylphenyl） phtalene--1, 2, 4, 5--dicarboximide （DAPDI） as a molecular wire, which have been carried out at DFT level by incorporating the external electric field into calculations. The results demonstrate that both geometric and electronic structures of the conjugated molecular wire are sensitive to the electric field. The electric field polarizes the molecule, in consequence of that X component of electric dipole moment and total electric di- pole moment increases continuously.