Computational study of quinacridone on silver and gold clusters: Applications to organic light emitting diodes and nonlinear optical devices

摘要

Interaction of quinacridone (QA) on silver and gold clusters has been investigated using computational methods. This interaction induces variations in the structural parameters of QA, which are confirmed by the electrostatic potential plot and the vibrational analysis. The red shift in the simulated UV-Vis spectra confirms the process of adsorption on metal clusters, which is mainly due to the electrostatic interaction between the metals and QA. Reduction in the hole reorganization energy along with the increment in hyperpolarizability points to a possible use of QA adsorbed on silver cluster as an effective material in organic light emitting diodes (OLED) and nonlinear optical (NLO) devices. (C) 2018 Elsevier B.V. All rights reserved.