Application of polythiophene to methanol vapor detection: an ab initio study

作者：Rad Ali Shokuhi

来源：Journal of Molecular Modeling, 2015, 21(11): 285.

DOI：10.1007/s00894-015-2832-9

• DFT
• Gas sensor
• Methanol
• Polythiophene
• Ab initio

The interaction of methanol with terthiophene (3PT; a model of polythiophene) was investigated using density functional theory (DFT) at the BLYP-D3/6-31+G(d, p) level of theory. The computed density of states (DOS) pointed to considerable orbital hybridization upon the interaction of methanol with 3PT. Natural population analysis (NPA) was used to determine the charge distribution as well as the net charge transfer within the 3PT-methanol system, and thus to assess the sensing ability of terthiophene. The computed dipole moment revealed that the dielectric mu(D) changes upon the interaction of methanol with 3PT. Using calculated changes in the HOMO-LUMO energy gap, it was deduced that the electronic properties of 3PT are sensitive to the interaction of 3PT with methanol. After full energy relaxation, the interaction energy of methanol with 3PT in the most stable configuration was calculated to be -16.4 (counterpoise-corrected energy: -13.5) kJ mol(-1), providing proof that methanol is physisorbed by 3PT.

• 出版日期2015-11