• 文献标题:   Electronic band gap on graphene induced by interaction with hydrogen cyanide. An DFT analysis
  • 文献类型:   Article
  • 作  者:   ROJASCUERVO AM, REYGONZALEZ RR
  • 作者关键词:   graphene, hydrogen cyanide hcn, dft, siesta, interaction, chargetransfer, density of state, electronic band structure
  • 出版物名称:   CHEMICAL PHYSICS
  • ISSN:   0301-0104 EI 1873-4421
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1016/j.chemphys.2022.111744 EA NOV 2022
  • 出版年:   2023

▎ 摘  要

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 configurations of HCN-SGL system are analyzed in detail. Our results show that the bonding HCN-SGL produces a charge redistribution and localized states into the conduction and valence bands of graphene monolayer. Also, the HCN-SGL interaction induces an energy gap in graphene, which is robust under electric fields, whose value depends both on the cyanide orientation respect to monolayer as the cyanide's atom interacting with the monolayer. This results guide the potential use of graphene as a cyanide sensor, given the changes in resistivity of the monolayer, as well as the development of electronic nano-devices that require strong localized states in the presence of electronic fields.