Feasibility of Carbon Nanomaterials as Gas Sensors: a Computational Study

摘要: Carbonaceous materials are a promising class of for potential application as chemical and bi-omolecule sensors. In this work we have done first principles calculations to study the interaction various small molecules, such CO 2 , H O, NH 3 CH 4 on surface carbon nanotubes (CNTs) graphene in order their feasibility gas sen-sors. Model systems armchair zigzag CNTs different diameter been considered effect chirality curvature nanomaterials binding with these molecules. Our results reveal that molecules weakly physisorbed act charge donors nanomaterials. Charge transfer between impacts physical properties materi-als, which may be traced sensitivity. As materials, they suitable repetitive sensor operation. Significant changes polarizability observed monitoring provides valuable guidance designing optimal sensors based could satisfy demand fields.