Effects of the 3d transition metal doping on the structural,electronic, and magnetic properties of BeO nanotubesEffects of the 3d transition metal doping on the structural,electronic, and magnetic properties of BeO nanotubesEffects of the 3d transition metal doping on the structural,electronic, and magnetic properties of BeO nanotubes

First-principles calculations have been performed on the structural, electronic, and magnetic properties of seven 3d transition-metal （TM） impurities （V, Cr, Mn, Fe, Co, Ni, and Cu） doped armchair （5,5） and zigzag （8,0） beryllium oxide nanotubes （BeONTs）. The results show that there exists a structural distortion around the 3d TM impurities with respect to the pristine BeONTs. The magnetic moment increases for V- and Cr-doped BeONTs and reaches a maximum for Mn-doped BeONT, and then decreases for Fe-, Co-, Ni-, and Cu-doped BeONTs successively, consistent with the predicted trend of Hund＇s rule to maximize the magnetic moments of the doped TM ions. However, the values of the magnetic moments are smaller than the predicted values of Hund＇s rule due to the strong hybridization between the 2p orbitals of the near O and Be ions of BeONTs and the 3d orbitals of the TM ions. Furthermore, the V-, Co-, and Ni-doped （5,5） and （8,0） BeONTs with half-metal ferromagnetism and thus 100% spin polarization character are good candidates for spintronic applications.     

Effect of ultrasound on the activity and conformation of α-amylase,papain and pepsin

The effect of ultrasound on the activity of α-amylase, papain and pepsin was investigated and the mechanism of the effect was explored by determining their conformational changes. With the irradiation of power ultrasound, the activity of α-amylase and papain was inhibited, while the activity of pepsin was activated. According to the analysis of circular dichroism, Fourier transform infrared and fluorescence spectroscopy, the π_o → π¹ amide transitions and secondary structural components, especially β-sheet, of these three enzymes were significantly influenced by ultrasound. The tryptophan fluorescence intensity of the three enzymes was also observed to be affected by sonication. Furthermore, it was found that the pepsin molecule might gradually be resistant to prolonged ultrasonic treatment and recover from the ultrasound-induced damage to its original structure. The results suggested that the activity of α-amylase, papain and pepsin could be modified by ultrasonic treatment mainly due to the variation of their secondary and tertiary structures.     

Effect of purification,dehydration,and coagulation processes on the optical parameters of biological tissues

In this study,the effects of purification,dehydration,and coagulation processes on the absorption and reduced scattering coefficients of chicken liver tissues have been investigated by using a single integrating sphere system.The purification process performed on the tissue samples to remove blood residue has been found to cause a slight change in the optical parameters.Although the dehydration process brings about an increase in the absorption coefficient due to the water loss,no direct relationship has been observed between the reduced scattering coefficient and the dehydration level of the tissue.In addition,it has been observed that there was a relatively small increase in the absorption coefficient and a significant increase in the reduced scattering coefficient after the coagulation process.Therefore,it can be said that the optical penetration depth decreased significantly after dehydration and coagulation processes unlike blood purification.Moreover,fluence rate distributions inside the fresh,blood purified,dehydrated,and coagulated tissue models have been investigated by using the Monte Carlo modeling of photon transport in multilayered tissues simulation code.     

The ζ-Determinant and the Additivity of the η-Invariant on the Smooth, Self-Adjoint Grassmannian

In this paper we discuss the existence of the ‘-determinant of a Dirac operator \Dd\Dd on a compact manifold with boundary. We show that the determinant is well defined in the case of the operator \Dd\Dd with a domain determined by a boundary condition from the smooth, self-adjoint Grassmannian \Grass_￥^*(\Dd)\Grass_{\infty}^*(\Dd) discussed in the papers [5, 13, 29]. We prove a generalization of a pasting formula for the m-invariant (see [34]). The results of the paper are used in the recent proof of the projective equality of the ‘-determinant and Quillen determinant on \Grass_￥^*(\Dd)\Grass_{\infty}^*(\Dd) (see [30, 31]).     

Existence,regularity, and asymptotic behavior of the solutions to the Ginzburg-Landau equations on ℝ3

This paper studies the solutions of the Ginzburg-Landau equations on ³ in the presence of an arbitrarily distributed external magnetic field. The existence and regularity of the solutions at the lowest energy level are established. The solutions found are in the Coulomb gauge. If the external field is sufficiently regular, the solutions are shown to have nice asymptotic decay properties at infinity.     

Effects of annealing time on the structure,morphology, and stress of gold–chromium bilayer film

In this work, a 200-nm-thick gold film with a 10-nm-thick chromium layer used as an adhesive layer is fabricated on fused silica by the electron beam evaporation method. The effects of annealing time at 300℃ on the structure, morphology and stress of the film are studied. We find that chromium could diffuse to the surface of the film by formatting a solid solution with gold during annealing. Meanwhile, chromium is oxidized on the surface and diffused downward along the grain grooves in the gold film. The various operant mechanisms that change the residual stresses of gold films for different annealing times are discussed.     

Study of reflection and transmission on the moving interface of medium

The laws of refection and transimission on a moving interface between two nonvacuum medium are studied and the new method, which can be used for handling reflection and transimission on the moving interfaces between the vacuum-nonvacuum media and between two nonvacuum medium is suggested. The formula of reflection and transmission coefficients that suitable for both cases are derived. The present paper not only enriches electrodynamical theory, but also laies the foundation of optical waveguide modulators and other similar device.     

Study of reflection and transmission on the moving interface of medium

The laws of refection and transimission on a moving interface between two nonvacuum medium are studied and the new method, which can be used for handling reflection and transimission on the moving interfaces between the vacuum-nonvacuum media and between two nonvacuum medium is suggested. The formula of reflection and transmission coefficients that suitable for both cases are derived. The present paper not only enriches electrodynamical theory, but also laies the foundation of optical waveguide modulators and other similar device.     

New results on the moments of the eigenvalues of the Schrödinger Hamiltonian and applications

We show that the moments of order of the eigenvalues of the Schrödinger Hamiltonian inn dimensions can be related to moments of order less than or equal to -1/2 inn+1 dimensions. This makes it possible to improved the bounds on the sum of the eigenvalues in three dimensions and consequently the Lieb-Thiirng bound on the binding energy of matter.     

The first Brillouin zone of the hexagonal close-packed structure and study on the properties of vacancies and phonon dispersions by the improved ones of the modified analytic embedded atom method potentials for Ru,Sc, Ti,Y, and Zr

ABSTRACT

We studied the first Brillouin zone of the hexagonal close-packed (HCP) structure and the improved ones of the modified analytical embedded atom method (EAM) potentials were adopted to calculate the properties of the mono- and bi-vacancies and the phonon dispersions for HCP transition metals Ru, Sc, Ti, Y, and Zr. The agreements with the experimental data showed that the improved potentials for the HCP transition metals are available.     

First-principles study of Ar adsorptions on the （111） surfaces of Pd, Pt, Cu, and Rh

In the present paper we give a detailed report on the results of our first-principles investigations of Ar adsorptions at the four high symmetry sites on M （111） （M =Pd, Pt, Cu, and Rh） surfaces. Our studies indicate that the most stable adsorption sites of Ar on Pd （111） and Pt （111） surfaces are found to be the fcc-hollow sites. However, for Ar adsorptions on Cu （111） and Rh （111） surfaces, the most favorable site is the on-top site. The density of states （DOS） is analyzed for Ar adsorption on M （111） surfaces, and it is concluded that the adsorption behavior is dominated by the interaction between 3s, 3p orbits of Ar atoms and the d orbit of the base metal atoms.     

Studies on the σ–hole bonds (halogen,chalcogen, pnicogen and carbon bonds) based on the orientation of crystal structure

ABSTRACT

The 4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole (DDBT) crystal has two polymorphic forms [1 M.S. Pavan, A.K. Jana, S. Natarajan, and T.N. Guru Row, J. Phys. Chem. B 119, 11382 (2015).[Crossref], [PubMed], [Web of Science ®] , [Google Scholar]], where the close contacts between two electronegative atoms are identified and studied through Hirshfeld surface analysis. Br---Br and O---O cut-off distances are addressed and analysed. The σ–hole of bromine, sulphur, oxygen atoms and π-hole of carbon and nitrogen atoms were subjected to study using molecular electrostatic potential map and 3D-deformation density map. Sixteen types of dimers from the two forms of crystal structure (6 for form I and 10 for form II) were studied using the charge transfer properties and interaction energies and made detailed analysis of halogen bond (Br---N), dihalogen bond (Br---Br), chalcogen bond (O---Br and S---Br), dichalcogen bond (S---O, O---S and O---O), pnicogen bond (N---O) and carbon bond (C---O and C---Br) interactions. The impact of orientations is discussed to define the type of interaction and its strength through charge transfer mechanism. The contribution of bond angle values for the σ-hole and π–hole bonds are discussed. Utilisation of σ–hole in smaller bond angle values (above 30°) of |θ₁ ? θ₂| existing in type II halogen–halogen bond have been examined in the two forms.     

Effect of the phonon and magnetic anharmonicity on the thermal and elastic properties of nearly magnetic δ-plutonium

The temperature dependences of the total heat capacity and the lattice components of the bulk modulus, the volume thermal expansion coefficient, and the mean-square deviation of atoms from the equilibrium positions of nearly magnetic δ-plutonium (using the Pu_0.96Ga_0.04 alloy as an example) have been calculated within the framework of the self-consistent thermodynamic model. The electronic heat capacity has been calculated using the results obtained in terms of the self-consistent spin-fluctuation theory based on the inclusion of the strong magnetic anharmonicity, which leads to a splitting of the electronic spectra by fluctuating exchange fields. On this basis, the effect of phonon anharmonicity not only on the lattice heat capacity but also on other thermal and elastic properties has been considered.     

Adsorption of γ-mercaptopropyltrimethoxysilane on zinc: A study of the competition between thiol and silanol functions related to the age of the siloxane solution,its pH and the oxidation state of the surface

We describe the adsorption of γ–mercaptopropyltrimethoxysilane (γ-MPS) on zinc under various experimental conditions, including the age of the siloxane solution (t_ag), its pH (7 or 4), and the mode of preparation of the surface (RCA treatment or in situ polishing). It is shown by XPS studies that the structure of the adsorbed monolayer varies dramatically with the pH of the solution. At the natural pH of the siloxane solution (pH 7) where no hydrolysis of the SiOCH₃ group occurs, adsorption proceeds through the SH moiety and not through SiOCH₃ groups. This preferential attachment through SH is found whatever the age of the solution and the treatment of the zinc. It is confirmed by the fact that n-propyltrimethoxysilane (PSi) does not interact with the surface in the case of very old solutions (adsorption is not observed when Zn is polished in situ and only occurs with RCA zinc treatment for t_ag > 40 min). With siloxane solutions at pH 4, adsorption of γ-MPS is more complex and the structure of the adsorbed layer depends mainly on the age of the solution. With a fresh solution, hydrolysis is not very advanced and, as mentioned previously, adsorption occurs through the SH group. With older solutions and as a consequence of the progressive hydrolysis of the SiOCH₃ group to SiOH, the density of the grafted siloxane monolayer increases (6 min < t_ag < 10 min), followed by a mixed adsorption through SH and SiOH (10 min < t_ag < 40–50 min) revealed by the decrease in the normalised (Si2p/S2p)* intensity ratio. Finally, adsorption of dimers and oligomers is observed with still older siloxane solutions. In contrast to PSi whose adsorption on zinc is favoured by the RCA treatment, neither treatment of the surface changes the results significantly in the case of γ-MPS. Comparison with alkanethiols confirms the transition from monomer to dimer adsorption and IRRAS studies clearly indicate a condensation reaction between OH and SH groups.     

Effects of pressure on structural,electronic, and mechanical properties of α,β,and γ uranium

The first-principles methods have been employed to calculate the structural, electronic, and mechanical properties of the α, β, and γ phases of uranium under pressure up to 100 GPa. The electronic structure has been viewed in forms of density of states and band structure. The mechanical stability of metal U in the α, β, and γ phases have been examined.The independent elastic constants, polycrystalline elastic moduli, as well as Poisson's ratio have been obtained. Upon compression, the elastic constants, elastic moduli, elastic wave velocities, and Debye temperature of α phase are enhanced pronouncedly. The value of B/G illustrates that α and γ phases are brittle in ground state.     

Effects of temperature,pH, and ionic strength on the adsorption of nanoparticles at liquid–liquid interfaces

The effects of temperature, pH and sodium chloride (NaCl) concentration on the equilibrium and dynamic interfacial tension (IFT) of 4.4-nm gold nanoparticles capped with n-dodecanethiol at hydrocarbon–water interfaces was studied. The pendant drop technique was used to study the adsorption properties of these nanoparticles at the hexane–water and nonane–water interfaces. The physical size of the gold nanoparticles was determined by TEM image analysis. The interfacial properties of mixtures of these nanoparticles, having different sizes and capping agents, were then studied. The addition of NaCl was found to cause a decrease of the equilibrium and dynamic IFT greater than that which accompanies the adsorption of nanoparticles at the interface in the absence of NaCl. Although IFT values for acidic and neutral conditions were found to be similar, a noticeable decrease in the IFT was found for more basic conditions. Increasing the temperature of the system was found to cause an increase in both dynamic and equilibrium IFT values. These findings have implications for the self-assembly of functionalized gold nanoparticles at liquid–liquid interfaces.     

Combined use of GDOES,SEM + EDS,XRD and OM for the microchemical study of the corrosion products on archaeological bronzes

By means of the combined use of glow discharge optical emission spectrometry (GDOES), scanning electron microscopy+energy dispersive spectrometry (SEM+EDS), X-ray diffraction (XRD) and optical microscopy (OM), corrosion products, i.e., the patina, grown on archaeological leaded bronze artefacts used by Punics and Romans, have been studied. This innovative approach has been utilised in order to gain further insight into the microchemical structure of the corrosion products as well as for selecting the cleaning and restoration methods. For all of the archaeological artefacts, the results show that via the innovative use of GDOES, it is possible to obtain reliable and reproducible quantitative elemental composition depth profiles for the outermost corroded layers, which are briefly discussed in combination with the microchemical features obtained via SEM+EDS, XRD and optical microscopy. Finally, the results show that GDOES, with its ability to provide routine and rapid analysis of layers of thickness up to 120 m, seems to be a powerful technique in studies of the corrosion products on archaeological bronzes, with the aim of restoring and conserving ancient high tin or low tin leaded bronzes. PACS 68.55Jk; 68.35 Dv; 68.37Hk; 68.55 Nq; 81.05 Bx     

Effect of the“3-d” band filling on the structural,electronic, magnetic and optical properties of TMScO3 perovskite

The effect of filling of 3-d orbitals on structural, electronic, magnetic and optical properties of TMScO₃ perovskite, where TM is 3-d series from Ti to Zn, is studied through the Density Functional Theory (DFT) utilizing full potential linearized augmented plane wave (FP-LAPW) method using mBJ approximation.Filling the outer “d” shells of TM atoms in TMScO₃ changes the compounds behavior as TM atoms changes from Ti to Zn properties of materials. The total magnetic moment (M_t) increases as the 3-d orbitals filling increases, its maximum value occurs for MnScO₃ perovskite as Mn is in the middle of the 3-d transition series. Beyond this M_t tends to decrease with a minimum value for ZnScO₃. All compounds show half metallicity behavior (except for TiScO₃ which shows metallic behavior). The rest of properties (lattice constant, energy band gaps E_g and optical properties) are also affected by 3d-shell filling.