The self-assembly of molecules on surfaces into 2D structures is important for the bottom-up fabrication of functional nanomaterials, and the self-assembled structure depends on the interplay between molecule-molecule interactions and molecule-surface interactions. Halogenated benzene derivatives on platinum have been shown to have two distinct adsorption states: a physisorbed state and a chemisorbed state, and the interplay between the two can be expected to have a profound effect on the self-assembly and phase behaviour of these systems. We developed a lattice model that explicitly includes both adsorption states, with representative interactions parameterised using density functional theory calculations. This model was used in Monte Carlo simulations to investigate pattern formation of hexahalogenated benzene molecules on the platinum surface. Molecules that prefer the physisorbed state were found to self-assemble with ease, depending on the interactions between physisorbed molecules. In contrast, molecules that preferentially chemisorb tend to get arrested in disordered phases. However, changing the interactions between chemisorbed and physisorbed molecules affects the phase behaviour. We propose functionalising molecules in order to tune their adsorption states, as an innovative way to control monolayer structure, leading to a promising avenue for directed assembly of novel 2D structures.
Skip Nav Destination
Article navigation
7 April 2016
Research Article|
April 06 2016
Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states: A lattice-model view
Sara Fortuna
;
Sara Fortuna
a)
1MOlecular NAnotechnology for LIfe Science Applications Theory Group, Department of Medical and Biological Sciences,
University of Udine
, Udine, Italy
Search for other works by this author on:
David L. Cheung
;
David L. Cheung
b)
2School of Chemistry,
National University of Ireland
, Galway, University Road, Galway, Ireland
Search for other works by this author on:
Karen Johnston
Karen Johnston
c)
3Department of Chemical and Process Engineering,
University of Strathclyde
, 75 Montrose Street, Glasgow G1 1XJ, United Kingdom
Search for other works by this author on:
a)
Electronic address: [email protected]. URL: http://www.sarafortuna.eu.
b)
Electronic address: [email protected]
c)
Electronic address: [email protected]
J. Chem. Phys. 144, 134707 (2016)
Article history
Received:
January 29 2016
Accepted:
March 14 2016
Citation
Sara Fortuna, David L. Cheung, Karen Johnston; Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states: A lattice-model view. J. Chem. Phys. 7 April 2016; 144 (13): 134707. https://doi.org/10.1063/1.4944936
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.
Related Content
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
J. Chem. Phys. (February 2014)
Physisorbed H2@Cu(100) surface: Potential and spectroscopy
J. Chem. Phys. (February 2015)
Potassium-benzene interactions on Pt(111) studied by metastable atom electron spectroscopy
J. Chem. Phys. (October 2010)
Infrared spectroscopy of physisorbed and chemisorbed N 2 in the Pt ( 111 ) ( 3 × 3 ) N 2 structure
J. Chem. Phys. (November 2007)
Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations
J. Chem. Phys. (April 2011)