A PERSONALIDADE CIVIL DOS NASCITUROS E OS SEUS REFLEXOS JURÍDICO-PROCESSUAIS

Sempre foi acirrada a discussão sobre a personalidade e capacidade civil dos nascituros. Reconhecer-lhes a titularidade de direitos fez forçosa a análise sobre a capacidade de ser parte em um processo. O que se concluiu é que, mesmo prevalecendo no Brasil a Teoria Natalista, a Teoria da Personalidade Condicional se apresenta mais acertada, tendo em vista a necessidade de o Código Civil ser interpretado sistemática e teleologicamente com o texto constitucional, de modo que a protetividade das normas de direitos humanos estendam seus efeitos também a quem se encontra no ventre materno

Molecular dynamical modelling of endohedral fullerenes formation in plasma

The initial stages of fullerene and endohedral metallofullerene (EMF) synthesis in carbon-helium plasma at 1500 K and 2500 K have been simulated with quantum chemical molecular dynamics (MD) based on density-functional tight-binding (DFTB). The cases of formation of large (>100 atoms) sp2-carbon clusters with scandium atoms inside were observed. These clusters are considered as precursors of fullerenes or EMFs, and thus it is shown that formation of EMFs can be explained within the framework of "shrinking hot giant" mechanism. Also, the dependence of formation rates on plasma parameters, including temperature, buffer gas and metal atoms concentrations, has been studied

Prediction and theoretical investigation of new 2D and 3D periodical structures, having graphene-like bandstructures

Текст статьи не публикуется в открытом доступе в соответствии с политикой журнала.A new family of planar nanostructures having graphene-like electronic band structure is theoretically investigated by density functional theory (DFT). Based on general perturbation theory and a tight-binding model, it was shown that graphene- like planar structures, consisting of identical nanoparticles with relatively weak contacts between them, should have an electronic band structure with Dirac cones. Two such structures, consisting of 71- or 114-silicon atom nanoparticles, were investigated by DFT using VASP software package. The band-structure calculations show the presence of Dirac cones with electron group velocity equal to 1.05 105 and 0.53 105 m/s, respectively. By generalizing the theory, a new family of 3D structures having intersecting areas with linear dispersion in the band structures was derived. As an example, the band structure of identical 25-atom silicon nanoclusters arranged in a simple cubic lattice was calculated. It was shown that the band structure has features similar to the Dirac cones

VS2/Graphene Heterostructures as Promising Anode Material for Li-Ion Batteries

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New method for calculations of nanostructure kinetic stability at high temperature

A new universal method is developed for determination of nanostructure kinetic stability (KS) at high temperatures, when nanostructures can be destroyed by chemical bonds breaking due to atom thermal vibrations. The method is based on calculation of probability for any bond in the structure to stretch more than a limit value Lmax, when the bond breaks. Assuming the number of vibrations is very large and all of them are independent, using the central limit theorem, an expression for the probability of a given bond elongation up to Lmax is derived in order to determine the KS. It is shown that this expression leads to the effective Arrhenius formula, but unlike the standard transition state theory it allows one to find the contributions of different vibrations to a chemical bond cleavage. To determine the KS, only calculation of frequencies and eigenvectors of vibrational modes in the groundstate of the nanostructure is needed, while the transition states need not be found. The suggested method was tested on calculating KS of bonds in some alkanes, octene isomers and narrow graphene nanoribbons of different types and widths at the temperature T=1200 K. The probability of breaking of the C–C bond in the center of these hydrocarbons is found to be significantly higher than at the ends of the molecules. It is also shown that the KS of the octene isomers decreases when the double C˭C bond is moved to the end of the molecule, which agrees well with the experimental data. The KS of the narrowest graphene nanoribbons of different types varies by 1–2 orders of magnitude depending on the width and structure, while all of them are by several orders of magnitude less stable at high temperature than the hydrocarbons and benzene

Prediction and theoretical investigation of new 2D and 3D periodical structures, having graphene-like bandstructures

Текст статьи не публикуется в открытом доступе в соответствии с политикой журнала.A new family of planar nanostructures having graphene-like electronic band structure is theoretically investigated by density functional theory (DFT). Based on general perturbation theory and a tight-binding model, it was shown that graphene- like planar structures, consisting of identical nanoparticles with relatively weak contacts between them, should have an electronic band structure with Dirac cones. Two such structures, consisting of 71- or 114-silicon atom nanoparticles, were investigated by DFT using VASP software package. The band-structure calculations show the presence of Dirac cones with electron group velocity equal to 1.05 105 and 0.53 105 m/s, respectively. By generalizing the theory, a new family of 3D structures having intersecting areas with linear dispersion in the band structures was derived. As an example, the band structure of identical 25-atom silicon nanoclusters arranged in a simple cubic lattice was calculated. It was shown that the band structure has features similar to the Dirac cones

Stability and gas sensing properties of Ta2X3M8 (X = Pd, Pt; M = S, Se) nanoribbons: a first-principles investigation

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