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Abstract We investigated the adsorption of boron trifluoride (BF3) gas molecules on graphdiyne nanotube (G2YNT) based on first-principles studies. We ensured the stability of G2YNT using cohesive energy and found… Click to show full abstract
Abstract We investigated the adsorption of boron trifluoride (BF3) gas molecules on graphdiyne nanotube (G2YNT) based on first-principles studies. We ensured the stability of G2YNT using cohesive energy and found stable. G2YNT shows semiconductor properties. Thus, it is used as the base material to adsorb BF3 gas molecules. The band structure modification and changes in the electron density is noticed via the projected density of states (PDOS) spectrum. Also, the electron density variation in G2YNT reveals the adsorption of BF3 molecules. The results of the work suggest that G2YNT is a promising material to perceive the existence of toxic BF3 molecules.
Journal Title: Chemical Physics Letters
Year Published: 2020
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