Theoretical study of the local atomic and electronic structure of dimetacyano azobenzene molecules on Bi (111) substrate

Abstract

Theoretical study of the local atomic and electronic structure of dimetacyano azobenzene molecules on Bi (111) substrate

Mazalova V.L., Alperovich I.G., Suchkova S.S.

Incoming article date: 27.11.2015

The present work is devoted to the local atomic and electronic structure of dimetacyano (DMC) molecules deposited on a Bi (111) substrate before and after irradiation by X-rays and UV light using density functional theory (DFT) and a theoretical analysis of the X-ray absorption near edge structure (XANES) spectroscopy. As a result of the calculations the low-energy structure for DMC azobenzene molecules on a Bi (111) substrate was obtained.

Keywords: local atomic and electronic structure, X-ray absorption spectroscopy, photoisomerization, density functional theory