2008
DOI: 10.1021/jp8021024
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Adsorption of Gas Molecules on Graphene Nanoribbons and Its Implication for Nanoscale Molecule Sensor

Abstract: We have studied the adsorption of gas molecules (CO, NO, NO 2 , O 2 , N 2 , CO 2 , and NH 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 3 and the system exhibits n-type semiconducting behavior after NH 3 adsorption.Other gas molecules have little effect o… Show more

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Cited by 516 publications
(344 citation statements)
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“…The adsorption of NH 3 molecule converts the electronic structure of 6-AGNR as a degenerate semiconductor. These results are consistent with those obtained by Huang et al [22] and Saffarzadeh [24].…”
Section: Discussionsupporting
confidence: 93%
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“…The adsorption of NH 3 molecule converts the electronic structure of 6-AGNR as a degenerate semiconductor. These results are consistent with those obtained by Huang et al [22] and Saffarzadeh [24].…”
Section: Discussionsupporting
confidence: 93%
“…However DFT calculations show that AGNRs are semiconducting with a finite band gap and the value of the gap depends on their width [19][20][21]. Theoretical and ab initio studies of GNRs sensing properties have been reported already, showing that absorption of CO 2 or O 2 molecules changes the AGNR to p-type semiconductor, while NH 3 adsorption changes it to a n-type semiconductor [22][23][24].…”
Section: Introductionmentioning
confidence: 99%
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“…18 In 2008, the adsorption of gas molecules (CO, NO, NO 2 , O 2 , N 2 , CO 2 , and NH 3 ) on graphene nanoribbons (GNRs) was studied by Duan and coworkers. 19 More recently, Cabrera-Sanfelix reported the binding energy of ~136 meV for physisorption and approximately 1.4 eV for chemisorption by the lactone group formation of CO 2 on a defective graphene sheet. 20 Last year, the physisorption and chemisorption energy were predicted to be ~210 meV and ~1.72 eV, respectively, for CO 2 adsorption on the defective graphene site with one carbon atom missing (monovacancy) by Liu and Wilcox.…”
mentioning
confidence: 99%
“…Nanostructures have been demonstrated in numerous device applications ranging from AFM imaging [1] and photodetection [2] to chemical [3][4][5][6] and biological [7][8][9][10][11] sensing. These devices utilize the unique properties of nanowires, nanotubes, nanoribbons, etc., as their active element.…”
Section: Motivationmentioning
confidence: 99%