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Atomic and electronic structure of switchable nitro-spiropuran molecules deposited on Bi (111) substrate: DFT and XANES study

Abstract

Atomic and electronic structure of switchable nitro-spiropuran molecules deposited on Bi (111) substrate: DFT and XANES study

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

Incoming article date: 28.11.2016

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

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