| Veröffentlichte Version Download ( PDF | 1MB) |
Charge-doping-induced phase transitions in hydrogenated and fluorinated graphene
Wehling, Tim O.
, Grundkötter-Stock, Bernhard, Aradi, B., Frauenheim, Th.
und Niehaus, Thomas A.
(2014)
Charge-doping-induced phase transitions in hydrogenated and fluorinated graphene.
Physical Review B (PRB) 90, 085422.
Veröffentlichungsdatum dieses Volltextes: 29 Aug 2014 14:03
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.30705
Zusammenfassung
We show that charge doping can induce transitions between three distinct adsorbate phases in hydrogenated and fluorinated graphene. By combining ab initio, approximate density functional theory and tight-binding calculations we identify a transition from islands of C8H2 and C8F2 to random adsorbate distributions around a doping level of +/- 0.05 e/C atom. Furthermore, in situations with random ...
We show that charge doping can induce transitions between three distinct adsorbate phases in hydrogenated and fluorinated graphene. By combining ab initio, approximate density functional theory and tight-binding calculations we identify a transition from islands of C8H2 and C8F2 to random adsorbate distributions around a doping level of +/- 0.05 e/C atom. Furthermore, in situations with random adsorbate coverage, charge doping is shown to trigger a sublattice ordering transition when the doping level exceeds the adsorbate concentration. Rehybridization and lattice distortion energies make graphene, which is covalently functionalized from one side only, most susceptible to these two kinds of phase transitions. The energy gains associated with the clustering and ordering transitions can exceed room temperature thermal energies.
Alternative Links zum Volltext
Beteiligte Einrichtungen
Details
| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Physical Review B (PRB) | ||||
| Verlag: | AMER PHYSICAL SOC | ||||
|---|---|---|---|---|---|
| Ort der Veröffentlichung: | COLLEGE PK | ||||
| Band: | 90 | ||||
| Seitenbereich: | 085422 | ||||
| Datum | 20 August 2014 | ||||
| Institutionen | Physik > Institut für Theoretische Physik > Entpflichtete oder im Ruhestand befindliche Professoren > Arbeitsgruppe Thomas Niehaus | ||||
| Identifikationsnummer |
| ||||
| Stichwörter / Keywords | SIMULATIONS; ADATOMS; DENSITY; | ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 530 Physik | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-307054 | ||||
| Dokumenten-ID | 30705 |
Downloadstatistik
Downloadstatistik