Determination of the headgroup-gold(111) potential surface for alkanethiol self-assembled monolayers by ab initio calculation

Autor:	A. R. Bishop, Niels Grønbech-Jensen, Joel D. Kress, Keith M. Beardmore
Rok vydání:	1998
Předmět:	Surface (mathematics) Computational chemistry Chemical physics Chemistry Monolayer Ab initio General Physics and Astronomy Self-assembled monolayer Physical and Theoretical Chemistry Energy minimization
Zdroj:	Chemical Physics Letters. 286:40-45
ISSN:	0009-2614
DOI:	10.1016/s0009-2614(97)01361-4
Popis:	We present a realistic empirical potential function to model the head-group interaction for self-assembled monolayers (SAMs) of alkanethiols on Au(111). The potential function is fit to data obtained by ab initio geometry optimization of SCH 3 on Au(111) clusters. The principal result from our calculations is that barriers within the surface corrugation potential are too small to pin S atoms at any particular site. We note that simulations of alkanethiol/gold systems that employ a model precluding lateral movement of S cannot reproduce all dynamical behavior of the SAM.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1c7aa21ccfab41820401f279453f6930 https://doi.org/10.1016/s0009-2614(97)01361-4 Zobrazit plný text záznamu Full Text from ScienceDirect