Adsorption of gas molecules on graphene nanoribbons and its implication for nanoscale molecule sensor
Adsorption of gas molecules on graphene nanoribbons and its implication for nanoscale molecule sensor
复制标题
气体分子在石墨烯纳米带上的吸附及其对纳米级分子传感器的意义
DOI：
10.1021/jp8021024
复制
发表时间：
2008-09-04
影响因子：
3.7
通讯作者：
Duan, Wenhui
中科院分区：
文献类型：
--
作者：
Huang, Bing;Li, Zuanyi;Duan, Wenhui
我们利用第一性原理方法研究了气体分子（CO、NO、NO2、O-2、N2、CO2和NH3）在石墨烯纳米带（GNRs）上的吸附。得到了吸附几何构型、吸附能、电荷转移和电子能带结构。研究发现，具有椅形边缘的GNR的电子和输运性质对NH3的吸附敏感，且在NH3吸附后，系统呈现n型半导体行为.其他气体分子对GNRs的电导的改变几乎没有影响。量子输运计算进一步表明，基于GNR的传感器可以从这些气体分子中检测到NH3分子。
We have studied the adsorption of gas molecules (CO, NO, NO2, O-2, N-2, 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 an-nchair-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 the GNR-based sensor.