Adsorption of gas molecules on graphene nanoribbons and its implication for nanoscale molecule sensor

被引：493

作者：

Huang, Bing ^{[1
]}

Li, Zuanyi ^{[1
]}

Liu, Zhirong ^{[2
]}

Zhou, Gang ^{[1
]}

Hao, Shaogang ^{[1
]}

Wu, Jian ^{[1
]}

Gu, Bing-Lin ^{[1
]}

Duan, Wenhui ^{[1
]}

机构：

[1] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China

[2] Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 35期

关键词：

D O I：

10.1021/jp8021024

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：13442 / 13446

页数：5

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