Electronic band gap on graphene induced by interaction with hydrogen cyanide. An DFT analysis

• Published in: Chemical physics Vol. 565; p. 111744
• Main Authors: Rojas-Cuervo, A.M., Rey-González, R.R.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.01.2023
• Subjects: Charge-transfer; Density of states; DFT; Electronic band structure; Graphene; Hydrogen cyanide (HCN); Interaction; SIESTA; Charge-transfer; Density of states; DFT; Graphene; SIESTA; Interaction; Electronic band structure; Hydrogen cyanide (HCN)

The interaction of cyanide (HCN) with graphene (SGL) is studied using the Density Functional Theory in the van der Waals scheme, using an exchange and correlation functional with the Berland and Hyldgaard (BH) parametrization and non-local norm conserving pseudopotentials. 12 geometric configuration...