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A DFT Investigation of Anion Photoelectron Spectroscopy and Franck Condon Spectroscopy of Cadmium Sulphide Clusters

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Title: A DFT Investigation of Anion Photoelectron Spectroscopy and Franck Condon Spectroscopy of Cadmium Sulphide Clusters

Authors: Abdul Majid, Mehreen Javed, Alia Jabeen

Journal: Pakistan Journal of Scientific and Industrial Research (Series A: Physical Sciences)

HEC Recognition History
Category From To
Y 2023-07-01 2024-09-30
Y 2022-07-01 2023-06-30
Y 2021-07-01 2022-06-30
Y 2020-07-01 2021-06-30
Y 1900-01-01 2005-06-30

Publisher: Pakistan Council of Scientific and Industrial Research

Country: Pakistan

Year: 2024

Volume: 67

Issue: 3

Language: en

Keywords: cadmium sulfide (CdS)franck condon spectroscopyfranck condon (FC) factorsdensity functional theory

Categories
Physics (3755) Spectroscopy (420) Quantum Chemistry (24) Nanotechnology (1969) Materials Science (8025)

Abstract

This report involves density functional theory based study on CdS clusters to investigate electronic and vibronic properties of CdS and (CdS)2 clusters in neutral and anionic forms keeping spin multiplicity into account. The symmetric CdS has one mode of vibration in infrared region (IR) but non-symmetric cluster (CdS)2 exhibits six modes out of which three are active in IR region. The franck condon (FC) spectrum for (CdS) clusters exhibits the enhancement of FC factors by the increase in the number of atoms. The transformation from excited to ground state seems to be most likely and the most intense vibronic transition correspond to FC of 0.988 for CdS and 0.933 for (CdS)2 cluster.

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