Repozitorij Univerze v Novi Gorici

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1.
Hexagonal lattice model of the patterns formed by hydrogen-bonded molecules on the surface
Sara Fortuna, David L. Cheung, Alessandro Troisi, 2010, izvirni znanstveni članek

Opis: We model the two-dimensional self-assembly of planar molecules capable of complementary interactions (like hydrogen bonding) as a set of hexagonal tiles on a hexagonal lattice. We use Monte Carlo simulations to study the phase diagrams of three model systems. The phases are characterized using a variety of order parameters, and they are studied as a function of the strength of the complementary interaction energy. This simplified model is proven to be capable of reproducing the phases encountered in real systems, unifying within the same framework most of the structures encountered experimentally.
Najdeno v: ključnih besedah
Ključne besede: self-assembly, self-organisation, Monte Carlo, simulation, lattice model, dicarboxilic acid, hexagonal lattice
Objavljeno: 10.10.2016; Ogledov: 1469; Prenosov: 0
.pdf Polno besedilo (3,44 MB)

2.
Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states: a lattice-model view
Sara Fortuna, David L. Cheung, Karen Johnston, 2016, izvirni znanstveni članek

Opis: The self-assembly of molecules on surfaces into 2D structures is important for the bottom-up fabrication of functional nanomaterials, and the self-assembledstructure 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 platinumsurface. 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.
Najdeno v: ključnih besedah
Povzetek najdenega: ...lattice model, hexagonal lattice, Monte Carlo, DFT, density functional theory,...
Ključne besede: lattice model, hexagonal lattice, Monte Carlo, DFT, density functional theory, benzene, physisorption, chemisorption, halogenated
Objavljeno: 11.10.2016; Ogledov: 1437; Prenosov: 0
.pdf Polno besedilo (5,75 MB)

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