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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: ...Monte Carlo, DFT, density functional theory, benzene, physisorption, chemisorption, halogenated...
Ključne besede: lattice model, hexagonal lattice, Monte Carlo, DFT, density functional theory, benzene, physisorption, chemisorption, halogenated
Objavljeno: 11.10.2016; Ogledov: 3460; Prenosov: 0
Polno besedilo (5,75 MB)

Opis: Attraction between the polycyclic aromatic surface elements of carbon nanotubes (CNT) and the aromatic nucleotides of deoxyribonucleic acid (DNA) leads to reversible adsorption (physisorption) between the two, a phenomenon related to hybridization. We propose a Hamiltonian formulation for the zipper model that accounts for the DNA-CNT interactions and allows for the processing of experimental data, which has awaited an available theory for a decade.
Najdeno v: ključnih besedah
Povzetek najdenega: ...deoxyribonucleic acid (DNA) leads to reversible adsorption ( physisorption) between the two, a phenomenon related to hybridization....
Ključne besede: DNA-CNT physisorption, zipper model
Objavljeno: 28.01.2020; Ogledov: 1773; Prenosov: 0
Polno besedilo (515,48 KB)

Opis: Due to the attraction between the polycyclic aromatic surface elements of carbon nanotubes (CNT) and the aromatic nucleotides of deoxyribonucleic acid (DNA) a reversible adsorption (physisorption) between them takes place. A large number of technologies are based on DNA-CNT hybrids [1], and thus require the theoretical support. Modelling this phenomenon in terms of Statistical Mechanics became recently possible, thanks to the Hamiltonian formulation of the zipper model [2].
Najdeno v: ključnih besedah
Povzetek najdenega: ...of deoxyribonucleic acid (DNA) a reversible adsorption ( physisorption) between them takes place. A large number of...
Ključne besede: DNA, CNT, physisorption
Objavljeno: 22.09.2020; Ogledov: 1337; Prenosov: 0
Polno besedilo (22,13 MB)