Interaction properties of explosive vapors on γ-graphyne nanosheet – a DFT outlook

Abstract

We employed ATK-VNL package to explore the electronic and adsorption features of graphyne nanosheet in order to ascertain the possibility to detect explosive vapors like octogen (HMX), pentaerythritol tetranitrate (PETN) and triacetone triperoxide (TATP). Initially, the structural stability of the prime material is ascertained by estimating cohesive energy. The significant electronic features like the projected density of states (PDOS) spectrum, band structure, and electron density are scrutinized for pristine graphyne nanosheets at atomistic levels. Then, upon surface assimilation of target explosive vapors on graphyne nanosheet, the electronic features and surface assimilation attributes like adsorption energy, Bader charge transfer, and average energy gap variation are computed. With the aid of the essential electronic and surface assimilation attributes, it is suggested that graphyne nanosheets can be employed as a prime material in detecting explosive vapors like octogen, pentaerythritol tetranitrate, and triacetone triperoxide.