A computational investigation on the adsorption behavior of bromoacetone on B 36 borophene nanosheet
Meriem Taier,
Hamza Allal,
Salim Bousba
et al.
Abstract:Density functional theory (DFT) methods are employed to investigate the capability of B36 borophene nanosheets as sensors for detecting the bromoacetone (BCT) molecule. An evaluation of the structural and electronic properties of both BCT and B36 borophene is conducted. Subsequently, through computed metrics such as adsorption energy, charge density difference (CDD), and density of states (DOS), the interaction between B36 and the BCT molecule is examined via dispersion-corrected density functional theory (DFT… Show more
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