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Study of Alkylthiolate Self-Assembled Monolayers on Au(111) using a Semilocal meta-GGA Density Functional

Lara Ferrighi ; Yun-xiang Pan ; Henrik Grönbeck (Kompetenscentrum katalys (KCK) ; Institutionen för teknisk fysik, Kemisk fysik) ; Bjork Hammer
The Journal of Physical Chemistry C (1932-7447). (2012)
[Artikel, refereegranskad vetenskaplig]

We present a density functional theory study of the structure and stability of self-assembled monolayers (SAMs) of alkylthiolate on Au(111) as a function of the alkyl chain length. The most favorable structure of the SAMs involves an RS−Au−SR complex (S being sulfur, R being an alkyl chain) formed through sandwiching one Au adatom by two alkylthiolates (RSs). Comparing a generalized gradient (GGA-PBE) and a meta-GGA (MGGA-M06-L) exchange-correlation functional we find that only the meta-GGA functional predicts the experimentally observed attractive intermolecular interactions within the SAMs. In particular, the use of M06-L yields an increased stability of the SAMs with increasing alkyl chain length and an increased attractive interaction between RS−Au−SR complexes at shorter distances.

Nyckelord: SAMS, Nano, DFT, Gold, van der Waals



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Denna post skapades 2012-03-27. Senast ändrad 2012-09-19.
CPL Pubid: 156229

 

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Institutioner (Chalmers)

Kompetenscentrum katalys (KCK)
Institutionen för teknisk fysik, Kemisk fysik (1900-2015)

Ämnesområden

Materialvetenskap
Nanovetenskap och nanoteknik
Fysik
Kemi

Chalmers infrastruktur

C3SE/SNIC (Chalmers Centre for Computational Science and Engineering)