Authors : Md. Matiur Rahman

Volume/Issue : Volume 11 - 2026, Issue 10 - October

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DOI : https://doi.org/10.38124/ijisrt/26Oct770

Note : A published paper may take 4-5 working days from the publication date to appear in PlumX Metrics, Semantic Scholar, and ResearchGate.

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Abstract : The present study aims to investigate the adsorption behavior of chloroform (CHCl3) on a gallium nitride nanosheet (GaNNS) cluster and evaluate its potential application as a sensing material for CHCl3 detection. Dispersioncorrected density functional theory (DFT-D) calculations were performed using the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) exchange–correlation functional, as implemented in the DMol3 module of Materials Studio.

Keywords : Gallium Nitride; Chloroform; Density Functional Theory; Adsorption; Hirshfeld Charge; HOMO–LUMO; Density of States.

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