A DFT study of a new class of gold nanocluster-photochrome multi-functional switches

作者:Fihey Arnaud; Maurel Francois; Perrier Aurelie*
来源:Physical Chemistry Chemical Physics, 2014, 16(47): 26240-26251.
DOI:10.1039/c4cp03287j

摘要

With the help of a computational scheme combining molecular dynamics, DFT and TD-DFT methods, the conformational, electronic and optical properties of a new class of hybrid compounds where a photochromic molecule belonging to the dithienylethene family (DTE) is covalently linked to a Au-25 nanocluster (gold nanocluster or GNC) are investigated. We compare two types of hybrid GNC-DTE systems where the aromatic linker between the metallic and the DTE moieties is either a phenyl or a thiophene ring. By examining the perturbation of the DTE electronic structure after grafting upon the GNC, we show that the hybrid system with a phenyl linker should preserve its photochromic activity. For the latter system, we have then studied the possible energy and electron transfer between the GNC and the DTE units. The energy transfer between the two moieties can be a priori discarded while a uni-directional electron transfer should take place from the GNC to the excited DTE. We show that this transfer can be controlled by switching the state of the molecule.

  • 出版日期2014