The present work is focused on the theoretical investigation of the electronic and electrical properties of alkene chains with the general formula CnHn+2 (n = 2, 4, 8, 10, 14, and 16). Preliminary investigation showed that with increasing chain lengths of these systems the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMP) decreases and the systems approach semiconducting behavior. Further, a novel methodology based on tight-binding quantum mechanics called Colors, which was developed in our laboratory, was used for the first time to theoretically estimate the electrical conductivity of these molecular systems. A study on doped C8H10 alkene chains was also carried out and it was observed that the electrical conductivity of the doped C8H10 system increased by a factor of ∼109 times as compared with the undoped system.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)