Density-Functional Study of the Interface Structure of C-60/Al(111)-(2 root 3 x 2 root 3)R30 degrees
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- Title
- Density-Functional Study of the Interface Structure of C-60/Al(111)-(2 root 3 x 2 root 3)R30 degrees
- Authors
- Lee, JY; Kang, MH
- Date Issued
- 2009-02
- Publisher
- KOREAN PHYSICAL SOC
- Abstract
- The adsorption structure and the bonding nature of the C-60/Al(111)-(2 root 3 x 2 root 3)R30 degrees surface has been studied by using density-functional theory (DFT) calculations. We find that the most stable adsorption site is a low-symmetry point, 0.6 angstrom apart from the Al ontop position and that two different C-60 molecular orientations are equally stable in adsorption energy. Our calculations reproduce the peak broadening of the occupied molecular-orbital levels of C-60 observed in a photoelectron spectroscopy study and the presence of C-Al sigma bonds identified in our charge-character analysis confirms the experimentally proposed covalent bonding nature between C-60 and Al(111). In addition, a charge transfer from Al(111) to C-60 is inferred from our filled-state scanning-tunneling-microscopy simulations showing the lowest unoccupied molecular-orbital feature of C-60. Thus, a weak ionic character is also a part of the bonding nature between C-60 and Al(111).
- Keywords
- C(60); Al(111); Chemisorption; Density-functional theory; C-60; ADSORPTION; SURFACES; RAY; PHOTOEMISSION; SPECTROSCOPY; DIFFRACTION; ORIENTATION; AL(111); AU(111)
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/29175
- DOI
- 10.3938/jkps.54.668
- ISSN
- 0374-4884
- Article Type
- Article
- Citation
- JOURNAL OF THE KOREAN PHYSICAL SOCIETY, vol. 54, no. 2, page. 668 - 672, 2009-02
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