Transporte eletrônico e propriedades termodinâmicas de nanobiomoléculas

We use a tight-binding formulation to investigate the transmissivity and the currentvoltage (I_V) characteristics of sequences of double-strand DNA molecules. In order to reveal the relevance of the underlying correlations in the nucleotides distribution, we compare theresults for the genomic DNA sequence with those of arti_cial sequences (the long-range correlated Fibonacci and RudinShapiro one) and a random sequence, which is a kind of prototype of a short-range correlated system. The random sequence is presented here with the same _rst neighbors pair correlations of the human DNA sequence. We found that the long-range character of the correlations is important to the transmissivity spectra, although the I_V curves seem to be mostly inuenced by the short-range correlations. We also analyze in this work the electronic and thermal properties along an _-helix sequence obtained from an _3 peptide which has the uni-dimensional sequence (Leu-Glu-Thr- Leu-Ala-Lys-Ala)3. An ab initio quantum chemical calculation procedure is used to obtain the highest occupied molecular orbital (HOMO) as well as their charge transfer integrals, when the _-helix sequence forms two di_erent variants with (the so-called 5Q variant) and without (the 7Q variant) _brous assemblies that can be observed by transmission electron microscopy. The di_erence between the two structures is that the 5Q (7Q) structure have Ala ! Gln substitution at the 5th (7th) position, respectively. We estimate theoretically the density of states as well as the electronic transmission spectra for the peptides using a tight-binding Hamiltonian model together with the Dyson's equation. Besides, we solve the time dependent Schrodinger equation to compute the spread of an initially localized wave-packet. We also compute the localization length in the _nite _-helix segment and the quantum especi_c heat. Keeping in mind that _brous protein can be associated with diseases, the important di_erences observed in the present vi electronic transport studies encourage us to suggest this method as a molecular diagnostic tool

Formation of bright solitons and soliton trains in a fermion-fermion mixture by modulational instability

We employ a time- dependent mean- field- hydrodynamic model to study the generation of bright solitons in a degenerate fermion - fermion mixture in a cigar- shaped geometry using variational and numerical methods. Due to a strong Pauli- blocking repulsion among identical spin- polarized fermions at short distances there cannot be bright solitons for repulsive interspecies interactions. Employing a linear stability analysis we demonstrate the formation of stable solitons due to modulational instability of a constant-amplitude solution of the model equations for a sufficiently attractive interspecies interaction. We perform a numerical stability analysis of these solitons and also demonstrate the formation of soliton trains by jumping the effective interspecies interaction from repulsive to attractive. These fermionic solitons can be formed and studied in laboratory with present technology.

Positronium-positronium interaction: resonance, scattering length, and Bose-Einstein condensation

The low-energy scattering of ortho positronium (Ps) by ortho Ps has been studied in a full quantum mechanical coupled-channel approach. In the singlet channel (total spin s(T) = 0) we find S- and P-wave resonances at 3.35 eV (width 0.02 eV) and 5.05 eV (width 0.04 eV), respectively, and a binding of 0.43 eV of Ps(2). The scattering length for s(T) = 0 is 3.95 Angstrom and for s(T) = 2 is 0.83 Angstrom. The small s(T) = 2 scattering length makes the spin-polarized ortho Ps atoms an almost noninteracting ideal gas which may undergo Bose-Einstein condensation. (C) 2002 Elsevier B.V. B.V. All rights reserved.

Fermionic bright soliton in a boson-fermion mixture

We use a time-dependent dynamical mean-field-hydrodynamic model to study the formation of fermionic bright solitons in a trapped degenerate Fermi gas mixed with a Bose-Einstein condensate in a quasi-one-dimensional cigar-shaped geometry. Due to a strong Pauli-blocking repulsion among spin-polarized fermions at short distances there cannot be bright fermionic solitons in the case of repulsive boson-fermion interactions. However, we demonstrate that stable bright fermionic solitons can be formed for a sufficiently attractive boson-fermion interaction in a boson-fermion mixture. We also consider the formation of fermionic solitons in the presence of a periodic axial optical-lattice potential. These solitons can be formed and studied in the laboratory with present technology.

Dynamical collapse in a degenerate binary fermion mixture using a hydrodynamic model

We use a time-dependent dynamical hydrodynamic model to study a collapse in a degenerate fermion-fermion mixture ( DFFM) of different atoms. Due to a strong Pauli-blocking repulsion among identical spin-polarized fermions at short distances, there cannot be a collapse for repulsive interspecies fermion fermion interaction. However, there can be a collapse for a sufficiently attractive interspecies fermion-fermion interaction in a DFFM of different atoms. Using a variational analysis and numerical solution of the hydrodynamic model, we study different aspects of collapse in such a DFFM initiated by a jump in the interspecies fermion-fermion interaction ( scattering length) to a large negative ( attractive) value using a Feshbach resonance. Suggestion for experiments of collapse in a DFFM of distinct atoms is made.

Bright solitons and soliton trains in a fermion-fermion mixture

We use a time-dependent dynamical mean-field-hydrodynamic model to predict and study bright solitons in a degenerate fermion-fermion mixture in a quasi-one-dimensional cigar-shaped geometry using variational and numerical methods. Due to a strong Pauli-blocking repulsion among identical spin-polarized fermions at short distances there cannot be bright solitons for repulsive interspecies fermion-fermion interactions. However, stable bright solitons can be formed for a sufficiently attractive interspecies interaction. We perform a numerical stability analysis of these solitons and also demonstrate the formation of soliton trains. These fermionic solitons can be formed and studied in laboratory with present technology.

Close-coupling calculations of elastic and inelastic positron-helium scattering

Elastic and inelastic positron-helium scattering have been investigated in different partial waves at medium energies using the close-coupling approximation with realistic wavefunctions employing the following states: He(1s1s), He(1s2s), He(1s2p), He(1s3s), He(1s3p), Ps(1s), Ps(2s) and Ps(2p). All excitations of the helium atom are in the spin-singlet electronic state. Calculations are reported of cross sections to He(1s1s), He(1s2s), and He(1s2p) transitions for incident positron energies up to 200 eV. These cross sections are in good agreement with experimental results.

Study of a degenerate dipolar Fermi gas of Dy-161 atoms

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Electric characterization of a hybrid composite based on POMA/P(VDF- TrFE)/Zn2SiO4 : Mn using impedance spectroscopy

Understanding the microscopic origin of the dielectric properties of disordered materials has been a challenge for many years, especially in the case of samples with more than one phase. For polar dielectrics, for instance, the Lepienski approach has indicated that the random free energy barrier model of Dyre must be extended. Here we analyse the dielectric properties of a polymer blend made up with the semiconducting poly(o-methoxyaniline) and poly( vinylidene fluoride-trifluorethylene) POMA/P(VDF-TrFE), and of a hybrid composite of POMA/P(VDF-TrFE)/Zn2SiO4:Mn. For the blend, the Lepienski model, which takes into account the rotation or stretching of electric dipoles, provided excellent fitting to the ac impedance data. Because two phases had to be assumed for the hybrid composite, we had to extend the Lepienski model to fit the data, by incorporating a second transport mechanism. The two mechanisms were associated with the electronic transport in the polymeric matrix and with transport at the interfaces between Zn2SiO4: Mn microparticles and the polymeric matrix, with the relative importance of the interfacial component increasing with the percentage of Zn2SiO4: Mn in the composite. The analysis of impedance data at various temperatures led to a prediction of the theoretical model of a change in morphology at 190 +/- 40 K, and this was confirmed experimentally with a differential scanning calorimetry experiment.

Chemical vapor deposition of multi-walled carbon nanotubes from nickel/yttria-stabilized zirconia catalysts

Multi-walled carbon nanotubes (MWNT) were produced by chemical vapor deposition using yttria-stabilized zirconia/nickel (YSZ/Ni) catalysts. The catalysts were obtained by a liquid mixture technique that resulted in fine dispersed nanoparticles of NiO supported in the YSZ matrix. High quality MWNT having smooth walls, few defects, and low amounts of by-products such as amorphous carbon were obtained, even from catalysts with large Ni concentrations (> 50 wt.%). By adjusting the experimental parameters, such as flux of the carbon precursor (ethylene) and Ni concentration, both the MWNT morphology and the process yield could be controlled. The resulting YSZ/Ni/MWNT composites can be interesting due to their mixed ionic-electronic transport properties, which could be useful in electrochemical applications.

The change in magnetic properties of Fe3Al compound due to substitution of Fe by Co

The magnetic moment using self-consistent spin-polarized energy band calculations of Fe3Al and Fe2CoAl Heusler phases are presented. These results are compared with the experimental values obtained from the magnetization curves of these materials. (C) 2004 Elsevier B.V. All rights reserved.

Self-bound droplet of Bose and Fermi atoms in one dimension: Collective properties in mean-field and Tonks-Girardeau regimes

We investigate a dilute mixture of bosons and spin-polarized fermions in one dimension. With an attractive Bose-Fermi scattering length the ground state is a self-bound droplet, i.e., a Bose-Fermi bright soliton where the Bose and Fermi clouds are superimposed. We find that the quantum fluctuations stabilize the Bose-Fermi soliton such that the one-dimensional bright soliton exists for any finite attractive Bose-Fermi scattering length. We study density profile and collective excitations of the atomic bright soliton showing that they depend on the bosonic regime involved: mean-field or Tonks-Girardeau.

Electron trapping of laser-induced carriers in Er-doped SnO2 thin films

In order to investigate optically excited electronic transport in Er-doped SnO2, thin films are excited with the fourth harmonic of an Nd:YAG laser (266nm) at low temperature, yielding conductivity decay when the illumination is removed. Inspection of these electrical characteristics aims knowledge for electroluminescent devices operation. Based on a proposed model where trapping defects present thermally activated cross section, the capture barrier is evaluated as 140, 108, 100 and 148 meV for doped SnO2, thin films with 0.0, 0.05, 0. 10 and 4.0 at% of Er, respectively. The undoped film has vacancy levels as dominating, whereas for doped films. there are two distinct trapping centers: Er3+ substitutional at Sn lattice sites and Er3+ located at grain boundary. (C) 2007 Elsevier Ltd. All rights reserved.

Improved Conductivity Induced by Photodesorption in SnO2 Thin Films Grown by a Sol-Gel Dip Coating Technique

Thin films of undoped and Sb-doped SnO2 have been prepared by a sol-gel dip-coating technique. For the high doping level (2-3 mol% Sb) n-type degenerate conduction is expected, however, measurements of resistance as a function of temperature show that doped samples exhibit strong electron trapping, with capture levels at 39 and 81 meV. Heating in a vacuum and irradiation with UV monochromatic light (305 nm) improve the electrical characteristics, decreasing the carrier capture at low temperature. This suggests an oxygen related level, which can be eliminated by a photodesorption process. Absorption spectral dependence indicates an indirect bandgap transition with Eg ≅ 3.5 eV. Current-voltage characteristics indicate a thermionic emission mechanism through interfacial states.

Eletrônica molecular via método híbrido DFT/FGNE em anéis fenilas acoplados a eletrodos metálicos de nanotubos de carbono: a regra de conformação e quiralidade molecular

Nesta tese, investigamos detalhadamente as propriedades de transporte eletrônico, conformacional e de simetria de estruturas de Nanotubos de Carbono de Parede Simples zigzag (9,0), NCPS zz9, acopladas a anéis fenilas (2, 3, 4 e 5) sob influência de campo elétrico externo (voltagem) via método híbrido da Teoria do Funcional Densidade (DFT) do tipo B3LYP 6-311G(d,p) combinado com Função de Green de Não Equilíbrio (FGNE) e Teoria de Grupo. Verificamos uma boa relação entre: 1- o índice quiral () por Teoria de Grupo e a lei do cos2 (, ângulo diedral) por geometria sob a influência de campo elétrico externo, pois  só depende das posições atômicas (), das conformações, e também está fortemente correlacionada a corrente que passa através do sistema; 2- a condutância normalizada (G/Go) é proporcional a cos2 na região do gap (EHOMO-ELUMO), isto é, nas regiões onde ocorre a ressonância e a resistência diferencial negativa (RDN); 3- o gráfico Fowler-Northeim (FN) exibe mínimo de voltagem (Vmin) que ocorre sempre que a cauda de um pico de transmissão ressonante entra na janela de voltagem, isto é, quando nessas estruturas ocorre uma RDN, pois o número de RDN na curva I-V está associado ao número de Vmin no gráfico FN e pode ser explicado pelo modelo de transporte molecular coerente; 4- a altura da barreira (EF - EHOMO e ELUMO - EF) como função do comprimento molecular; 5- Vmin como função da altura da barreira (EF - EHOMO) e do comprimento molecular. Assim, 1 implica que a conformação molecular desempenha um papel preponderante na determinação das propriedades de transporte da junção; 2 sugere que a lei do cos2 tem uma aplicabilidade mais geral independentemente da natureza dos eletrodos; 3 serve como um instrumento espectroscópico e também para identificar a molécula na junção; 4 e 5 a medida que o comprimento molecular atinge um certo valor (1,3nm) o Vmin permanece praticamente inalterado. Os resultados mostraram que as propriedades estruturais sofrem alterações significativas com o aumento da voltagem que estão em boa concordância com os valores encontrados na literatura. O comportamento das curvas IxV e G/GoxV perdem sua dependência linear para dar origem a um comportamento não linear com aparecimento de RDN. Tal ponto revela a modificação estrutural sofrida pelo sistema. A curva IxV confirmou as afirmações que foram feitas através da análise estrutural para o sistema considerado e mostrou como se dá o fluxo de carga nos sistemas analisados.