DFT and QTAIM insights into C₂₀ fullerene derivatives as advanced sensors for phencyclidine drug detection in clinical settings.

ABSTRACT: The unauthorized use of phencyclidine (PCP) has serious public health consequences, which prompts the need for new sensing approaches that are fast, sensitive and accessible. This study used Density Functional Theory (DFT) and the Quantum Theory of Atoms in Molecules (QTAIM) to examine pristine fullerene C₂₀ and two doped ones (AlC₁₉ and ZnC₁₉) as new sensors for PCP. Geometry optimization and analyses of the molecular electrostatic potential (MEP), electronic properties (HOMO-LUMO gap; chemical potential, electrophilicity-based charge transfer), and sensing performance (adsorption energy, recovery time and electrical conductivity) were performed. Results illustrate that doping significantly changes the electronic and structural properties of the C_20</

SUBMITTER: Alamri A 

PROVIDER: S-EPMC12775048 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature