Adsorption of S-Indacene on Silver Cluster - DFT Approach

B. Felcia Merlina, R. Amruthaa, P. Chandranb aDepartment of Physics, KCG College of Technology, Chennai-600097, India bDepartment of Physics, Madras Christian College, Chennai-600059, India

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The investigation of the interfacial charge transfer across S(symmetric)-Indacene and silver metal cluster is performed with density functional theory calculations. The characterization of UV-visible and Raman spectra proves the existence of the redshift on adsorption of silver cluster, thus revealing a significant electrostatic molecule/metal interaction. The optimized structural geometry indicates bending of bonds in the cyclopentane ring near to the Ag cluster on adsorption. Frontier molecular orbitals point to the charge transfer at the organic-metal interface. Natural bond orbitals analysis evidences binding interactions through atomic orbital overlap of σ electrons. This confirms the interfacial charge transfer from σ (C-C) to π* (Ag-Ag) and π (C-C) to π* (Ag-Ag), revealing the adsorption characteristics. The calculated reduction in electron reorganization energy, reduction in band gap and marked enhancement in first order hyperpolarizability in the adsorption of molecule/metal cluster indicates that the molecular system is a potential candidate for organic light-emitting diodes (OLEDs) and nonlinear optical (NLO) application. The charge transfer interaction was validated with molecular electrostatic potential and Fukui calculation.

DOI:10.12693/APhysPolA.138.447 topics: S-Indacene, UV-Vis, Raman, SERS