Monte Carlo studies of self-assembled monolayers using simple generalized 
models. 1. Behavior of headgroups in a periodic substrate field

Taut, Ch.; Pertsin, A.J.; Grunze, M.

doi:10.1021/la950441+

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

Monte Carlo studies of self-assembled monolayers using simple generalized models. 1. Behavior of headgroups in a periodic substrate field

MPS-Authors

/persons/resource/persons211638

Grunze, M.
Cellular Biophysics, Max Planck Institute for Medical Research, Max Planck Society;

External Resource

https://pubs.acs.org/doi/pdf/10.1021/la950441%2B
(Any fulltext)

https://doi.org/10.1021/la950441+
(Any fulltext)

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

Taut, C., Pertsin, A., & Grunze, M. (1996). Monte Carlo studies of self-assembled monolayers using simple generalized models. 1. Behavior of headgroups in a periodic substrate field. Langmuir, 12(14), 3481-3489. doi:10.1021/la950441+.

Cite as: https://hdl.handle.net/21.11116/0000-0001-AEF3-9

Abstract

The behavior of headgroups in alkanethiol/Au(111) self-assembled monolayers (SAMs) is simulated using the Monte Carlo technique and a simple 2D model. The model treats the interaction of the alkane tails in an implicit way, in terms of an effective one-center potential describing the interaction of the sulfur headgroups. The form and parameters of the effective potential are chosen so as to mimic the intermolecular interactions in a decanethiol/Au(111) SAM. The interaction of the headgroups with the gold substrate is described by a surface corrugation potential of hexagonal symmetry. The phase and structural behavior of the model system is studied as a function of temperature, coverage, and the magnitude of surface corrugation. In addition to 2D melting, the model predicts a continuous commensurate−incommensurate solid phase transition, which involves the coexistence of commensurate and incommensurate regions. The simulation results provide a good starting point for subsequent studies of the role of the orientational and conformational degrees of freedom in the phase behavior of SAMs.