(Figure Presented) Molecule/metal interfaces: An effective 1 e- Au pseudopotential has been developed and used in conjunction with the standard 11 e- pseudopotential to model bulk-surface slabs. Ab initio molecular dynamics simulations of methyl-thiolate (MT) molecules on Au(111) surfaces reveal no loss of accuracy when the new pseudopotential is employed. The figure shows the optimized structure of MT adsorbed on the on-top site of Au(111).
- Ab initio calculations
- Density functional calculations
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry