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1.
J Chem Theory Comput ; 14(2): 973-980, 2018 Feb 13.
Artigo em Inglês | MEDLINE | ID: mdl-29272111

RESUMO

We present an ab initio numerical tool to simulate surface resonant X-ray diffraction experiments. The crystal truncation rods and the spectra around a given X-ray absorption edge are calculated at any position of the reciprocal space. Density functional theory is used to determine the resonant scattering factor of an atom within its local environment and to calculate the diffraction peak intensities for surfaces covered with a thin film or with one or several adsorbed layers. Besides the sample geometry, the collected data also depend on several parameters, such as beam polarization and incidence and exit angles. In order to account for these factors, a numerical diffractometer mimicking the experimental operation modes has been created. Finally two case studies are presented in order to compare our simulations with experimental spectra: (i) a magnetite thin film deposited on a silver substrate and (ii) an electrochemical interface consisting of bromine atoms adsorbed on copper.

2.
Nano Lett ; 15(5): 2958-64, 2015 May 13.
Artigo em Inglês | MEDLINE | ID: mdl-25923197

RESUMO

We report the observation of an atomic like behavior from T = 4.2 K up to room temperature in n- and p-type Ω-gate silicon nanowire (NW) transistors. For that purpose, we modified the design of a NW transistor and introduced long spacers between the source/drain and the channel in order to separate the channel from the electrodes. The channel was made extremely small (3.4 nm in diameter with 10 nm gate length) with a thick gate oxide (7 nm) in order to enhance the Coulomb repulsion between carriers, which can be as large as 200 meV when surface roughness promotes charge confinement. Parasitic stochastic Coulomb blockade effect can be eliminated in our devices by choosing proper control voltages. Moreover, the quantum dot can be tuned so that the resonant current at T = 4.2 K exceeds that at room temperature.

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