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Ab Initio Study of Xe Adsorption on Graphene

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Title: Ab Initio Study of Xe Adsorption on Graphene
Authors: Sheng, Li Browse this author
Ono, Yuriko Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Issue Date: 4-Mar-2010
Publisher: American Chemical Society
Journal Title: Journal of Physical Chemistry C
Volume: 114
Issue: 8
Start Page: 3544
End Page: 3548
Publisher DOI: 10.1021/jp907861c
Abstract: The adsorption of Xe on graphene has been systematically investigated by ab initio MP2 calculations using Dunning's correlation-consistent basis sets. The polycyclic aromatic hydrocarbon (i.e., coronene) is employed to model the graphene surface. The adsorption energies at three high-symmetry sites on the surface are calculated at the MP2/cc-pVTZ/cc-pVDZ-PP level. Our results show that Xe preferentially occupies the hollow site on the graphene surface. The equilibrium distance of Xe at the hollow site is calculated as 3.56Å, which is in excellent agreement with the available experimental value of 3.59 ± 0.05 Å. The corresponding binding energy at the hollow site is calculated as -142.9 meV, whereas the binding energies at the bridge and on-top sites are calculated as -130.8 and -127.4 meV, respectively. The adsorption of polar molecules, XeF and XeBeO, on graphene is also investigated to analyze the site preference.
Type: article
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 武次 徹也

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