Graphene wetting by methanol or water
The spatial distributions of the valence-electron density and the total energy reliefs for water (or methanol) migration on the free surface of graphene are obtained, by using the electron density functional and ab initio pseudopotential methods. The hovering of molecule over the graphene plane is f...
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Veröffentlicht in: | arXiv.org 2015-11 |
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Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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Zusammenfassung: | The spatial distributions of the valence-electron density and the total energy reliefs for water (or methanol) migration on the free surface of graphene are obtained, by using the electron density functional and ab initio pseudopotential methods. The hovering of molecule over the graphene plane is found to locally change plane's conductivity. The estimate of energy costs during the propagation of adsorbent molecules over the graphene surface testifies to the graphene hydrophobicity. |
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ISSN: | 2331-8422 |