Density functional theory analysis of the sensitivity of silicene/graphene heterostructures toward HCN

Sitong Cai, Qingxiao Zhou, Zenghui Zhao, Xiaoyang Liu, Weiwei Ju, Jie Hou

2023Colloids and Surfaces A Physicochemical and Engineering Aspects14 citationsDOI

Topics & Concepts

SiliceneGrapheneHeterojunctionDensity functional theoryOrbital hybridisationMaterials scienceDopantMoleculeAdsorptionChemical physicsDopingComputational chemistryMolecular orbitalInorganic chemistryNanotechnologyChemistryPhysical chemistryMolecular orbital theoryOptoelectronicsOrganic chemistryGraphene research and applicationsCarbon Nanotubes in CompositesGas Sensing Nanomaterials and Sensors