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Spectroscopic and structural study of adsorption of benzene on silver using DFT

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Abstract

Lowest energy structures of benzene after adsorption on silver, investigated based on density functional theory, indicate binding interactions through the \(\pi \)-electrons. Binding energy calculations of B-\(\hbox {Ag}_{{n}}\) clusters show that B-\(\hbox {Ag}_{3}\) and B-\(\hbox {Ag}_{9}\) are more stable with the shortest C-Ag distance for B-\(\hbox {Ag}_{3}\). Natural bond orbital analysis indicates intra- and intermolecular interactions from orbital overlaps between \(\pi \)(C–C) to \(\pi \)*(C–C) and \(\pi \)(C–C) to \(\sigma \)*(Ag–Ag) orbitals. Vibrational spectra confirm the charge transfer and adsorption mechanism. Chemically reactive sites are identified through Fukui functions. Localization in the electron density and charge transfer account for enhancement in the polarization. The lower band gap of benzene after adsorption on silver suggests its potential roles in the design of organic semiconductor devices.

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  1. PG & Research Department of Physics, Lady Doak College, Madurai, 625002, India

    T. N. Rekha & Beulah J. M. Rajkumar

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Correspondence to Beulah J. M. Rajkumar.

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Rekha, T.N., Rajkumar, B.J.M. Spectroscopic and structural study of adsorption of benzene on silver using DFT. J Comput Electron 15, 729–740 (2016). https://doi.org/10.1007/s10825-016-0841-2

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