2,048 research outputs found
Surface nano-patterning through styrene adsorption on Si(100)
We present an ab initio study of the structural and electronic properties of
styrene molecules adsorbed on the dimerized Si(100) surface at different
coverages, ranging from the single-molecule to the full monolayer. The
adsorption mechanism primarily involves the vinyl group via a [2+2]
cycloaddition process that leads to the formation of covalent Si-C bonds and a
local surface derelaxation, while it leaves the phenyl group almost
unperturbed. The investigation of the functionalized surface as a function of
the coverage (e.g. 0.5 -- 1 ML) and of the substrate reconstruction reveals two
major effects. The first results from Si dimer-vinyl interaction and concerns
the controlled variation of the energy bandgap of the interface. The second is
associated to phenyl-phenyl interactions, which gives rise to a regular pattern
of electronic wires at surface, stemming from the pi-pi coupling. These
findings suggest a rationale for tailoring the surface nano-patterning of the
surface, in a controlled way.Comment: 19 pages (preprint), 4 figures, supplementary materia
Characterization in bi-parameter space of a non-ideal oscillator
The authors thank scientific agencies CAPES, CNPq (112952/2015-1), and FAPESP (2011/ 19269-11). M. S. Baptista also thanks EPSRC (EP/I03 2606/1).Peer reviewedPostprin
First principle theory of correlated transport through nano-junctions
We report the inclusion of electron-electron correlation in the calculation
of transport properties within an ab initio scheme. A key step is the
reformulation of Landauer's approach in terms of an effective transmittance for
the interacting electron system. We apply this framework to analyze the effect
of short range interactions on Pt atomic wires and discuss the coherent and
incoherent correction to the mean-field approach.Comment: 5 pages, 3 figure
Knowledge and attitude towards the gradual reduction of salt in bread – an online survey
Aim: Assess knowledge and attitude towards the gradual reduction of salt
in bread and the potential impact on eating habits of children (6-18 years)
and their families, as part as a Health Impact Assessment pilot study.N/
Tailoring the electronic properties of silicon with cysteine: A first principle study
We discuss the electronic structure modifications induced on the dihydride-terminated Si(001) surface upon cysteine adsorption by means of ab initio calculations: several stable functionalization schemes are presented, providing different routes for biological recognition, surface nanostructuring, and biomolecular electronics applications. The resulting hybrid systems are discussed and compared in terms of stability, structural, and electronic properties. Based on our results, we propose STM and photoemission experiments to determine unambiguously the adsorption mechanism involved and the attached functional group
Electronic and optical properties of doped TiO2 by many-body perturbation theory
Doping is one of the most common strategies for improving the photocatalytic and solar energy conversion properties of TiO2, hence an accurate theoretical description of the electronic and optical properties of doped TiO2 is of both scientific and practical interest. In this work we use many-body perturbation theory techniques to investigate two typical n-type dopants, niobium and hydrogen, in TiO2 rutile. Using the GW approximation to determine band edges and defect energy levels, and the Bethe-Salpeter equation for the calculation of the absorption spectra, we find that the defect energy levels form nondispersive bands lying 3c2.2 eV above the top of the corresponding valence bands ( 3c0.9 eV below the conduction bands of the pristine material). The defect states are also responsible for the appearance of low-energy absorption peaks that enhance the solar spectrum absorption of rutile. The spatial distributions of the excitonic wave functions associated with these low-energy excitations are very different for the two dopants, suggesting a larger mobility of photoexcited electrons in Nb-TiO2
Interchain interaction and Davydov splitting in polythiophene crystals: An ab initio approach
The crystal-induced energy splitting of the lowest excitonic state in polymer crystals, the so-called Davydov splitting Δ, is calculated with a first-principles density-matrix scheme. We show that different crystalline arrangements lead to significant variations in Δ, from below to above the thermal energy kBT at room temperature, with relevant implications on the luminescence efficiency. This is one more piece of evidence supporting the fact that control of interchain interactions and solid-state packing is essential for the design of efficient optical devices
Optical properties and charge-transfer excitations in edge-functionalized all-graphene nanojunctions
We investigate the optical properties of edge-functionalized graphene
nanosystems, focusing on the formation of junctions and charge transfer
excitons. We consider a class of graphene structures which combine the main
electronic features of graphene with the wide tunability of large polycyclic
aromatic hydrocarbons. By investigating prototypical ribbon-like systems, we
show that, upon convenient choice of functional groups, low energy excitations
with remarkable charge transfer character and large oscillator strength are
obtained. These properties can be further modulated through an appropriate
width variation, thus spanning a wide range in the low-energy region of the
UV-Vis spectra. Our results are relevant in view of designing all-graphene
optoelectronic nanodevices, which take advantage of the versatility of
molecular functionalization, together with the stability and the electronic
properties of graphene nanostructures.Comment: J. Phys. Chem. Lett. (2011), in pres
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