NAOs and vdW‐DF for simulating co‐adsorption of water and polyols on metal surfaces
- Autori: Cortese, R.; Schimmenti, R.; Ferrante, F.; Prestianni, A.; Duca, D.
- Anno di pubblicazione: 2015
- Tipologia: Poster pubblicato in volume
- Parole Chiave: Polyols, metal surface, DFT,
- OA Link: http://hdl.handle.net/10447/147960
Abstract
The computational approach employed in this study is based on the combined use of numerical atomic orbitals (NAOs), which are recognized as highly efficient basis sets, and different parameterization of vdW-DF exchange-correlation functionals, namely DRSLL and KBM as implemented in the SIESTA code.