Grupo de Física de Materiales, Facultad de Ciencias, Universidad Pedagógica y Tecnológica de Colombia, Tunja 150003, Colombia.
Laboratorio de Química Teórica y Computacional, Grupo de Investigación Química-Física Molecular y Modelamiento Computacional (QUIMOL), Facultad de Ciencias, Universidad Pedagógica y Tecnológica de Colombia, Tunja 150003, Colombia.
Molecules. 2020 Jul 14;25(14):3215. doi: 10.3390/molecules25143215.
Theoretical and analytical thermal and electrical properties are studied through the 2,7-Di([1,1'-biphenyl]-4-yl)-9H-fluorene aromatic system as a prototype of a molecular switch. Variations of the dihedral angles between the two Benzene rings at each end of the molecule have been considered, thus determining the dependence on the structural variation of the molecule when the aromatic system is connected between metal contacts. The molecule is modeled through a Tight-Binding Hamiltonian where-from the analytical process of decimation and using Green's functions-the probability of transmission () is calculated by using the Fisher-Lee relationship. Consequently, the thermal and electrical transport properties such as I - V curves, quantum noise (), Fano factor (), electrical conductance (), thermal conductance ( κ ), Seebeck coefficient (), and merit number ( Z T ) are calculated. The available results offer the possibility of designing molecular devices, where the change in conductance or current induced by a stereoelectronic effect on the molecular junctions (within the aromatic system) can produce changes on the insulating-conductive states.
通过 2,7-二([1,1'-联苯]-4-基)-9H-芴芳香体系作为分子开关的原型，研究了理论和分析热学和电学性质。考虑了分子两端两个苯环之间的二面角的变化，从而确定了当芳香体系连接在金属触点之间时，分子结构变化的依赖性。该分子通过紧束缚哈密顿量进行建模，从中通过约化过程和使用格林函数，可以使用费舍尔-李关系计算传输概率()。因此，计算了热学和电学输运性质，如 I-V 曲线、量子噪声()、费诺因子()、电导率()、热导率()、塞贝克系数()和品质因数(Z T)。可用的结果提供了设计分子器件的可能性，其中分子结（在芳香体系内）上的立体电子效应引起的电导或电流变化可以产生绝缘-导电状态的变化。
