Applied Chemical Engineering

Electronic properties for interaction of explosive organic molecule (RDX) with pristine and Pd-Doped nanoflakes structures: A density functional theory study

Huda AbdulkareemJasem Mohammed

Department of Chemistry, College of Science, Mustansiriyah University, Baghdad, 10052, Iraq

Hammood M. Yasir

Suq Ash Shuyukh Hospital, ThiQar Health Directorate, Suq Ash Shuyukh, 64016, Iraq

Shireen Abdulmohsin Azeez

Department of Chemistry, College of Science, Mustansiriyah University, Baghdad, 10052, Iraq

DOI: https://doi.org/10.59429/ace.v8i2.5667

Keywords: DFT; nanosensor; nanoflakes; explosive; organic

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Abstract

Graphene Nanoflakes (GNF) has used widely in the nanoelectronic and materials science field due to due to their mechanical and physical properties. The combination of the Density Functional Theory (DFT) computational method with the B3LYP functional and the 6-31G basis set, executed via the Gaussian 09 program, was used in this study to investigate the nanosensor's role in detecting the explosive organic molecule (RDX). This was achieved by determining the change in the band gap energy of the sensor, which influences its conductivity. The graphene sensor was modified by the addition of a substitutional palladium (Pd) atom. The results demonstrate an enhancement in device performance, evidenced by the change in the energy gap for all molecules studied. The better addition for the RDX sensor was found Pd atom due to improved electronic properties such as optimized structure, dipole moment, a decrease in the HOMO-LUMO energy gap, total energy, and density of states.

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