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Opis: The structural patterns formed by molecular self-assembly at surfaces are usually controlled by the relative strengths of the intermolecular and molecule–substrate interactions. An additional steering effect is present when the substrate can easily reconstruct upon molecular adsorption, which therefore drives a self-templating effect on the metal support. This is here demonstrated for the model case of Fe-phthalocyanine molecules adsorbed on the Au(110) surface. Scanning tunneling microscopy shows that molecular adsorption promotes a local (1 × 5) surface reconstruction, which drives the assembly of molecular chains along the [11̅0] direction. The order and periodicity of the molecular assemblies are determined with low energy electron diffraction patterns. Density functional theory calculations reveal the energetic origins of the molecule-driven substrate reconstruction. Since the function of molecular overlayers at surfaces is strongly correlated to their structure, these results have implications in the design of new metal/molecular interfaces.
Ključne besede: self-assembly, phthalocyanine, Au(110), DFT, density functional theory, simulation, surface, recontruction
Objavljeno v RUNG: 11.10.2016; Ogledov: 4741; Prenosov: 0
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Opis: Carboxylic acids are known to assume a variety of configurations on metallic surfaces. In particular oxalic acid on the Cu(110) surface has been proposed to assume a number of upright configurations. Here we explore with DFT calculations the possible structures that oxalic acid can form on copper 110 at different protonation states, with particular attention at the possibility of forming structures composed of vertically standing molecules. In its fully protonated form it is capable of anchoring itself on the surface thanks to one of its hydrogen-free oxygens. We show the monodeprotonated upright molecule with two oxygens anchoring it on the surface to be the lowest energy conformation of a single oxalic molecules on the Cu(110) surface. We further show that it is possible for this configuration to form dense hexagonally arranged patterns in the unlikely scenario in which adatoms are not involved.
Ključne besede: oxalic acid, oxalate, cu(110), copper, surface, adsorption, density functional theory, DFT
Objavljeno v RUNG: 11.10.2016; Ogledov: 4573; Prenosov: 0
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Opis: We extend our previously developed agent-based (AB) algorithm to the study of the self-assembly of a fully atomistic model of experimental interest. We study the 2D self-assembly of a rigid organic molecule (1,4-benzene-dicarboxylic acid or TPA), comparing the AB results with Monte Carlo (MC) and MC simulated annealing, a technique traditionally used to solve the global minimization problem. The AB algorithm gives a lower energy configuration in the same simulation time than both of the MC simulation techniques. We also show how the AB algorithm can be used as a part of the protocol to calculate the phase diagram with less computational effort than standard techniques.
Ključne besede: self-assembly, self-organisation, 1, 4-benzene-dicarboxylic acid, TPA, agent based, Monte Carlo, simulation, phase diagram
Objavljeno v RUNG: 11.10.2016; Ogledov: 4885; Prenosov: 0
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Opis: Agent-based simulations are rule-based models traditionally used for the simulations of complex systems. In this paper, an algorithm based on the concept of agent-based simulations is developed to predict the lowest energy packing of a set of identical rigid molecules. The agents are identified with rigid portions of the system under investigation, and they evolve following a set of rules designed to drive the system toward the lowest energy minimum. The algorithm is compared with a conventional Metropolis Monte Carlo algorithm, and it is applied on a large set of representative models of molecules. For all the systems studied, the agent-based method consistently finds a significantly lower energy minima than the Monte Carlo algorithm because the system evolution includes elements of adaptation (new configurations induce new types of moves) and learning (past successful choices are repeated).
Ključne besede: Self-assembly, self-organisation, agent based, Monte Carlo, rigid molecules, simulation
Objavljeno v RUNG: 10.10.2016; Ogledov: 4891; Prenosov: 0
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Opis: An analytical method combining microfluidic flow injection analysis (μFIA) with thermal lens microscopy (TLM) was developed for high throughput and sensitive analysis of sub-μL samples. Performance of the μFIA-TLM was validated for detection of hexavalent chromium [Cr(VI)] in water samples. At different sample injection volumes, detection positions and flow rates, influences of the reaction time and the diffusion of Cr-diphenylcarbazone (DPCO) complexes on the μFIA-TLM signal were investigated. Photodegradation of the Cr-DPCO complex was clearly observed when the absorbed photons per Cr-DPCO is above 1600. After optimization of the TLM with respect to rapid flows (up to 10 cm/s), we achieved a limit of detection of 0.6 ng/mL for Cr(VI) in a 50-μm deep channel. Impacts of interfering ions [V(V), Mo(VI), Fe(III)] on the Cr(VI) determination were found to be small. Cr(VI) in real samples from a cement factory were determined and found in good agreement with results of spectrophotometry. This μFIA-TLM shows advantages over its conventional counterpart, such as eliminating additional sample conditioning, reducing over 100 times the sample consumption to sub-μL and over 10 times the time required for one sample injection to a few seconds (up to 20 samples/min). The optimized μFIA-TLM setup can be applied for fast and sensitive analysis of nonfluoresent sub-μL samples in rapidly flowing mediums.
Ključne besede: Spektrometrija TLS, mikroskopija TLM, mikrofluidika, krom (VI)
Objavljeno v RUNG: 01.06.2016; Ogledov: 5312; Prenosov: 270
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