[0710.1757] Adsorption Of H2O, NH3, CO, NO2, And NO On Graphene

Condensed Matter > Materials Science arXiv:0710.1757 (cond-mat) [Submitted on 9 Oct 2007] Title:Adsorption of H2O, NH3, CO, NO2, and NO on graphene: A first-principles study Authors:O. Leenaerts, B. Partoens, F. M. Peeters View a PDF of the paper titled Adsorption of H2O, NH3, CO, NO2, and NO on graphene: A first-principles study, by O. Leenaerts and 2 other authors View PDF

Abstract: Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption position and orientation of these molecules on the graphene surface is determined and the adsorption energies are calculated. Molecular doping, i.e. charge transfer between the molecules and the graphene surface, is discussed in light of the density of states and the molecular orbitals of the adsorbates. The efficiency of doping of the different molecules is determined and the influence of their magnetic moment is discussed.

Comments:	6 pages, 6 figures
Subjects:	Materials Science (cond-mat.mtrl-sci)
Cite as:	arXiv:0710.1757 [cond-mat.mtrl-sci]
(or arXiv:0710.1757v1 [cond-mat.mtrl-sci] for this version)
https://doi.org/10.48550/arXiv.0710.1757 Focus to learn more arXiv-issued DOI via DataCite
Related DOI:	https://doi.org/10.1103/PhysRevB.77.125416 Focus to learn more DOI(s) linking to related resources

Submission history

From: Ortwin Leenaerts [view email] [v1] Tue, 9 Oct 2007 13:09:42 UTC (623 KB) Full-text links:

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