Stability and Electronic Properties of 2D Nanomaterials Conjugated with Pyrazinamide Chemotherapeutic: A First-Principles Cluster Study

Abstract

Electronic and optical properties of 2D models of graphene, boron nitride (BN), silicene, SiC, and phosphorene functionalized with pyrazinamide (PZA), a front line antitubercular chemotherapeutic, are investigated using cluster models and density functional theory with van der Waals dispersion corrections and including solvent effects. PZA favors covalent… (More)

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