jp0700128_si_001.pdf (584.22 kB)
Polymerization at the Alkylthiolate−Au(111) Interface
journal contribution
posted on 2007-04-05, 00:00 authored by Henrik Grönbeck, Hannu HäkkinenThe density functional theory is used to explore alkylthiolates (RS) bonded to Au(111) and gold adatoms on
Au(111). Adsorption of RS to adatoms in a structure characterized as an (RSAu)x polymer is strongly preferred
over terrace adsorption. The energetic gain upon polymerization is large enough to drive the required Au(111) reconstruction. The results are discussed in relation to thiolate protected gold nanoparticles and homoleptic
gold−thiolate complexes.