Atomic Ordered Functionalization by Covalent and Noncovalent Interactions for Glycine Detection in Armchair Graphene NanoribbonsA Theoretical Approach.

ABSTRACT: This study investigates the covalent and noncovalent functionalization (CF and NCF) of glycine (Gly) on armchair graphene nanoribbons (AGNR₄₂ and AGNR₅₄) at different sites (bulk, single edge, and double edge) using density functional theory (DFT) at the B3LYP/6-311++G-(d,p) level. For covalent bonding, two different attachment modes of Gly (O and N sites) were considered. Key sensing parameters such as adsorption energy (E _ad), band gap (E _g), density of states (DOS), charge transfer, electrical conductivity, molecular electrostatic potential (MEP), sensitivity, and recovery time were analyzed. The results show that covalent bonding enhances sensitivity due to strong chemical attachment, while noncovalent bonding enab

SUBMITTER: Bhat M 

PROVIDER: S-EPMC12461356 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature