Publicaciones: Modelización y Simulación

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05

Sep 2016

Low variability of single-molecule conductance assisted by bulky metal–molecule contacts

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A detailed study of the trimethylsilylethynyl moiety, –C[triple bond, length as m-dash]CSiMe3 (TMSE), as an anchoring group in metal-molecule-metal junctions, using a combination of experiment and density functional theory is presented. It is shown that the TMSE anchoring group provides improved control over the molecule–substrate arrangement within metal|molecule|metal junctions, with the steric bulk of the methyl groups limiting the number of highly transmissive binding sites at the electrode surface, resulting in a single sharp peak in the conductance histograms recorded by both the in situ break junction and I(s) STM techniques. As a consequence of the low accessibility of the TMSE group to surface binding configurations of measurable conductance, only about 10% of gold break junction formation cycles result in the clear formation of molecular junctions in the experimental histograms. The DFT-computed transmission characteristics of junctions formed from the TMSE-contacted oligo(phenylene)ethynylene (OPE)-based molecules described here are dominated by tunneling effects through the highest-occupied molecular orbitals (HOMOs). This gives rise to similar conductance characteristics in these TMSE-contacted systems as found in low conductance-type junctions based on comparably structured OPE-derivatives with amine-contacts that also conduct through HOMO-based channels.

 

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11

May 2016

On determining defects identity in carbon nanotubes using charge probes

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A metallic carbon nanotube with point-like defects under influence of a local potential due to a point charge probe is theoretically studied. A combination of density functional theory and the Landauer–Büttiker formalism is used to compute the electronic conductance in the zero-voltage limit. From a collection of the results obtained by varying the probe position around different defects the conductance maps are created. The analysis of the conductance maps allows us to formulate conditions under which several point-like defects (the Stone–Wales defect, a simple carbon vacancy, hydrogen-passivated vacancies) can be distinguished and identified in experiments with the help of scanning probe microscopy.

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30

Nov 2015

Distortion induced magnetic phase transition in cubic BaFeO3

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The electronic and magnetic structures of cubic BaFeO3 (BFO) in the ferromagnetic (FM) and antiferromagnetic (AFM) states are studied using density functional theory (DFT) with the local spin density approximation (LSDA) and the generalized gradient approximation (GGA), with and without a Coulomb U term. Our LSDA/GGA and LSDA+U/GGA+U results show that cubic BFO has a FM ground state, in agreement with recent experimental studies. Two types of distortions, denoted as D1 and D2, are considered. The source of the distortion in the D1 (D2) case is the displacement of the oxygen (iron) atoms from their equilibrium positions. FM to ferrimagnetic (FIM) and FM to AFM magnetic phase transitions are found in the D1 and D2 distortions, respectively. Larger strains are required for the FM–AFM transition as compared to the FM–FIM. DFT+U calculations also show that the magnetic moments dramatically decrease at large strains due to strong overlapping between the iron and oxygen atoms. The origin of these transitions is discussed in terms of a competition between double exchange and superexchange interactions. From these results it is possible to conclude that oxygen and iron displacements are responsible for the magnetic phase transitions and the reduction of the magnetic moments in BFO.

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