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	Adsorption of gas molecules on graphene nanoribbons and its implication for nanoscale molecule sensor
	Wenhui Duan ; Bing-Lin Gu ; Jian Wu ; Shaogang Hao ; Gang Zhou ; Zhirong Liu ; Zuanyi Li ; Bing Huang
	2010-10-12 ; 2010-10-12
关键词	Practical Theoretical or Mathematical/ adsorption ammonia band structure carbon compounds charge transfer states density functional theory gas sensors graphene nanostructured materials nitrogen nitrogen compounds oxygen semiconductor materials/ adsorption gas molecules graphene nanoribbons nanoscale molecule sensor first principle methods charge transfer electronic band structures transport property n-type semiconducting behavior quantum transport calculations CO NO NO/sub 2/ O/sub 2/ N/sub 2/ CO/sub 2/ NH/sub 3/ C/ A6845D Adsorption and desorption kinetics evaporation and condensation A8265M Sorption and accommodation coefficients (surface chemistry) A6146 Structure of solid clusters, nanoparticles, nanotubes and nanostructured materials A8280T Chemical sensors A7115M Density functional theory, local density approximation (condensed matter electronic structure) A7170M Other bulk localised states A7125X Electronic structure of fullerenes and fullerene-related materials intercalation compounds B7230L Chemical sensors B7320T Chemical variables measurement/ CO/ads C/ads O/ads CO/bin C/bin O/bin NO/ads N/ads O/ads NO/bin N/bin O/bin NO2/ads O2/ads N/ads O/ads NO2/bin O2/bin N/bin O/bin O2/ads O/ads O2/el O/el N2/ads N/ads N2/el N/el CO2/ads O2/ads C/ads O/ads CO2/bin O2/bin C/bin O/bin NH3/ads H3/ads H/ads N/ads NH3/bin H3/bin H/bin N/bin C/sur C/el
中文摘要	We have studied the adsorption of gas molecules (CO, NO, NO/sub 2/, O/sub 2/, N/sub 2/, CO/sub 2/, and NH/sub 3/) 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 NH/sub 3/, and the system exhibits n-type semiconducting behavior after NH/sub 3/ adsorption. Other gas molecules have little effect on modifying the conductance of GNRs. Quantum transport calculations further indicate that NH/sub 3/ molecules can be detected out of these gas molecules by the GNR-based sensor.
语种	英语
出版者	American Chemical Society ; USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/81664]
专题	清华大学
推荐引用方式 GB/T 7714	Wenhui Duan,Bing-Lin Gu,Jian Wu,et al. Adsorption of gas molecules on graphene nanoribbons and its implication for nanoscale molecule sensor[J],2010, 2010.
APA	Wenhui Duan.,Bing-Lin Gu.,Jian Wu.,Shaogang Hao.,Gang Zhou.,...&Bing Huang.(2010).Adsorption of gas molecules on graphene nanoribbons and its implication for nanoscale molecule sensor..
MLA	Wenhui Duan,et al."Adsorption of gas molecules on graphene nanoribbons and its implication for nanoscale molecule sensor".(2010).

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