A DFT study of the adsorption of thiophene on Ni(1 0 0)
- Author(s)
- Florian Mittendorfer, Juergen Hafner
- Abstract
The adsorption of thiophene on the (1 0 0) surface of nickel has been studied using ab initio local-density-functional calculations. Our technique is based on PAW-potentials, residuum minimization techniques for the calculation of the electronic ground state and of the Hellmann-Feynman forces, and on a conjugate-gradient technique for the optimization of the atomic structure. On the Ni(1 0 0) surface the adsorption leads to a strong chemisorption of the molecule and a disruption of the aromatic ring. Π2001 Elsevier Science B.V. All rights reserved.
- Organisation(s)
- Computational Materials Physics
- Journal
- Surface Science
- Volume
- 492
- Pages
- 27-33
- No. of pages
- 7
- ISSN
- 0039-6028
- DOI
- https://doi.org/10.1016/S0039-6028(01)01424-8
- Publication date
- 2001
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 1030 Physics, Astronomy
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/a-dft-study-of-the-adsorption-of-thiophene-on-ni1-0-0(1508ef5d-7937-45cd-b3e6-91c588586cf8).html