Adsorption of gas molecules on graphene nanoribbons and its implication for nano-scale molecule sensor

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dc.creatorHuang, Bing
dc.creatorLi, Zuanyi
dc.creatorLiu, Zhirong
dc.creatorZhou, Gang
dc.creatorHao, Shaogang
dc.creatorWu, Jian
dc.creatorGu, Bing-Lin
dc.creatorDuan, Wenhui
dc.date2008-03-11
dc.date.accessioned2026-07-07T10:03:50Z
dc.date.available2026-07-07T10:03:50Z
dc.descriptionWe have studied the adsorption of gas molecules (CO, NO, NO2, O2, N2, CO2, and NH3) on graphene nanoribbons (GNRs) using first principles methods. The adsorption geometries, adsorption energies, charge transfer, and electronic band structures are obtained. We find that the electronic and transport properties of the GNR with armchair-shaped edges are sensitive to the adsorption of NH3 and the system exhibits n type semiconducting behavior after NH3 adsorption. Other gas molecules have little effect on modifying the conductance of GNRs. Quantum transport calculations further indicate that NH3 molecules can be detected out of these gas molecules by GNR based sensor.
dc.description13 pages and 5 figures
dc.identifierhttps://arxiv.org/abs/0803.1516
dc.identifierhttp://arxiv.org/abs/0803.1516
dc.identifierJ. Phys. Chem. C 2008, 112, 13442?C13446
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/169437
dc.subjectMaterials Science
dc.titleAdsorption of gas molecules on graphene nanoribbons and its implication for nano-scale molecule sensor
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