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Theoretical Investigations on Structural, Optical and Vibrational Properties of Pyridine 3-Carboxylic Acid Adsorbed on a Silver Cluster

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Abstract

Interaction between pyridine 3-carboxylic acid (PyCA) and a silver nanocluster (Ag3) is examined using density functional theory (DFT) with a 6-31G++(d,p) basis set. Adsorption on silver causes a difference in the structural parameters mainly of the atoms which are closer to the silver cluster. The plot of the molecular electrostatic potential (MEP) surface, natural population analysis (NPA), and Fukui calculations reveals the charge transfers from the silver cluster to pyridine 3-carboxylic acid through the carboxyl group. Natural bond orbital analysis (NBO) confirms the orbital overlap between the silver atom (Ag15) and the carboxyl group. Based on the time-dependent density functional theory (TDDFT), the surface resonance peak obtained in the simulated UV-Vis spectra of PyCA-Ag3 at 450 nm is due to the charge transfers from the silver cluster to PyCA, which is identified from the bonding and antibonding orbitals of the investigated systems. Raman frequencies are calculated theoretically. The carbonyl stretching vibration indicates that the pyridine 3-carboxylic acid is attached to the silver cluster through the carboxylate group. After adsorption on silver a significant reduction in the HOMO-LUMO gap indicates the enhancement in the nonlinear optical effect. The calculation of first hyperpolarizability of the system suggests the possibility of nonlinear optical (NLO) application of the PyCA-Ag3 system.

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PyCA-Ag3 System

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Authors and Affiliations

  1. PG and Research Department of Physics, Thiagarajar College, Madurai, Tamilnadu, 625 009, India

    J. Suvetha Rani & D. Yamini

  2. Department of Physics, Voorhees College, Vellore, Tamilnadu, 632 001, India

    U. Reeta Felscia & S. W. Noah Eastman

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  1. J. Suvetha Rani
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  2. U. Reeta Felscia
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  3. S. W. Noah Eastman
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  4. D. Yamini
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Rani, J.S., Felscia, U.R., Eastman, S.W.N. et al. Theoretical Investigations on Structural, Optical and Vibrational Properties of Pyridine 3-Carboxylic Acid Adsorbed on a Silver Cluster. J. Electron. Mater. 51, 3970–3979 (2022). https://doi.org/10.1007/s11664-022-09638-z

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  • DOI: https://doi.org/10.1007/s11664-022-09638-z

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