Structure and electronic structure of S-doped graphitic C3N4 investigated by density functional theory

The structures of the heptazine-based graphitic C3N4 and the S-doped graphitic C3N4 are investigated by using the density functional theory with a semi-empirical dispersion correction for the weak long-range interaction between layers.The corrugated structure is found to be energetically favorable for both the pure and the S-doped graphitic C3N4.The S doptant is prone to substitute the N atom bonded with only two nearest C atoms.The band structure calculation reveals that this kind of S doping causes a favorable red shift of the light absorption threshold and can improve the electroconductibility and the photocatalytic activity of the graphitic C3N4.     

Investigation on the structural,electronic, elastic and mechanical properties of Ti2Al(C1-xOx) solid solutions: First-principles calculations

In the present work, the structural, electronic, elastic and mechanical properties of Ti₂AlC and Ti₂Al(C_1-xO_x) solid solutions were investigated using first-principles calculations for varied O content incorporation (x = 0, 0.125, 0.25, 0.375, 0.5). According to the calculation results, all Ti₂Al(C_1-xO_x) solid solutions with various x values are stable, and the bonding strength of the Ti–Al bond increases with the doping of O element. In addition, the shear modulus G and C₄₄ elastic constant of Ti₂Al(C_1-xO_x) solid solutions are both lower than the bulk modulus B, indicating that the phase has good damage tolerance. Not only that, compared with Ti₂AlC, the plasticity and toughness of Ti₂Al(C_1-xO_x) solid solutions are improved with the increase of O atom doping and doping ratio. Simultaneously, the doping of O atom is also beneficial to reduce the generalized stacking fault energy of Ti₂AlC, making the Ti₂Al(C_1-xO_x) solid solutions more prone to shear deformation, thereby further enhancing plasticity.     

Structural and optical properties of the M@C59X cages (X=N,B and M=Li,Na)

Using B3LYP/6-31G* density functional level of theory, the structural and optical properties of the C₆₀ and M@C₅₉X cages have been investigated. Results indicate that the charge on C atoms and band gap of C₆₀ cage are changed dramatically with the substitution of one B or N atom at one of the C sites and the Li and Na atom encapsulations in the C₆₀ cage. The Mulliken analyses show that the charge is transferred completely between the alkali atoms and the C₅₉X cage. The substitutional and encapsulation doping (SED) reduce the optical gaps of the C₆₀ cage. Also, the oscillator strengths of the absorption peaks are dependent on dopant types.     

The magnetic phase transition of an amorphous FePC and its alloys containing Ni and Cr

The magnetic phase transition of the amorphous ferromagnetic alloys Fe₈₀P₁₃C₇, Fe₇₀Cr₁₀P₁₃C₇ and Fe₇₀Ni₁₀P₁₃C₇ has been investigated by magnetization and specific heat measurements. From the field dependence of the isothermal magnetization, the critical exponents and the Curie temperature (T_C) of Fe₈₀P₁₃C₇ were obtained to be β = 0.38 ± 0.02, γ = 1.30 ± 0.05, θ = 4.47 ± 0.05 and T_c = 586.55 ± 0.1°K. These exponents sufficiently satisfy the static scaling law. The specific heat of Fe₈₀P₁₃C₇ showed an approximate logarithmic singularity at T_c. The specific heat from Fe₇₀Ni₁₀P₁₃C₇ shows fairly broad peak and the peak almost smears out for Fe₇₀Cr₁₀P₁₃C₇.     

Characterization of tunnel oxide passivated contact with n-type poly-Si on p-type c-Si wafer substrate

The junction properties of tunnel silicon oxide (SiO_x) passivated contact (TOPCon) with n-type poly-Si on p-type c-Si wafer are characterized using current-voltage (J-V) and capacitance-voltage (C-V) measurements. The dark J-V curves show a standard diode characteristic with a turn-on voltage of ～0.63 V, indicating a p-n junction is formed. While the C-V curve displays an irregular shape with features of 1) a slow C increase with the decrease of the magnitude of reverse bias voltage, being used to estimate the built-in potential (V_bi), 2) a significant increase at a given positive bias voltage, corresponding to the geometric capacitance crossing the ultrathin SiO_x, and 3) a sharp decrease to negative values, resulting from the charge tunneling through the SiO_x layer. The C of depleting layer deviates from the normal linear curve in the 1/C²-V plot, which is caused by the diffusion of P dopants from the n-type poly-Si into the p-type c-Si wafer as confirmed by the electrochemical capacitance-voltage measurements. However, the 1/C^2+γ-V plots with γ > 0 leads to linear curves with a proper γ and the V_bi can still be estimated. We find that the V_bi is the range of 0.75–0.85 V, increases with the increase of the doping ratio during the poly-Si fabrication process, and correlates with the passivation quality as measured by the reverse saturated current and implied open circuit voltage extracted from transient photoconductivity decay.     

Phase separation, ferromagnetism and magnetic irreversibility in La1−xSrxMn1−yFeyO3

Magnetic susceptibility, χ(T), is investigated in ceramic La_1−xSr_xMn_1−yFe_yO₃ (LSMFO) samples with x=0.3 and y=0.15−0.25. A ferromagnetic (FM) transition observed in LSMFO is accompanied with an appreciable decrease of the transition temperature with increasing y, which is connected to breaking of the FM double-exchange interaction by doping with Fe. Strong magnetic irreversibility, observed in low (B=10 G) field, gives evidence for frustration of the magnetic state of LSMFO. The FM transition, which is expanded with increasing B, is more pronounced in the samples with y=0.15-0.20 and broadens considerably at y=0.25, where the irreversibility is increased. Well above the transition, χ(T) exhibits a Curie-Weiss asymptotic behavior, yielding very large values of the effective Bohr magneton number per magnetic ion, incompatible with those of Mn or Fe single ions. At y=0.15 and 0.20 a critical behavior of χ⁻¹(T)∼(T/T_C−1)^γ in the region of the FM transition is characterized by influence of two different magnetic systems, a 3D percolative one with γ₌γ_p≈1.8 and T_C=T_C^(p), and a non-percolative 3D Heisenberg spin system, with γ=γ_H≈1.4 and T_C=T_C^(H), where T_C^(p)<T_C^(H). At y=0.25 the percolative contribution to the critical behavior of χ(T) is not observed. The dependence of χ on T and y gives evidence for phase separation, with onset already near the room temperature, leading to generation of nanosize FM particles in the paramagnetic host matrix of LSMFO. The ferromagnetism of LSMFO is attributable to percolation over the system of such particles and generation of large FM clusters, whereas the frustration is governed presumably by a system of smaller weakly-correlated magnetic units, which do not enter the percolative FM clusters.     

Structure and magnetic properties of Sn1−xMnxO2

The microstructure and magnetic properties have been investigated systematically for Sn_1−xMn_xO₂ polycrystalline powder samples with x=0.02-0.08 synthesized by a solid-state reaction method. X-ray diffraction revealed that all samples are pure rutile-type tetragonal phase and the cell parameters a and c decrease monotonously with the increase in Mn content, which indicated that Mn ions substitute into the lattice of SnO₂. Magnetic measurements revealed that all samples exhibit room temperature ferromagnetism. Furthermore, magnetic investigations demonstrate that magnetic properties strongly depend on doping content, x. The average magnetic moment per Mn atom decreases with increase in the Mn content, because antiferromagnetic super-exchange interaction takes place within the neighbor Mn³⁺ ions through O²⁻ ions for the samples with higher Mn doping. Our results indicate that the ferromagnetic property is intrinsic to the SnO₂ system and is not a result of any secondary magnetic phase or cluster formation.     

Relativmessung integrierter Wirkungsquerschnitte für den Kernphotoeffekt: Die Reaktion O16(γ, n)O15

Li₂CO₃ and Na₂C₄H₈O₈ have been irradiated by 34 MeV bremsstrahlung. The yield of the induced O¹⁵ activity has been measured relative to the yield of the C¹²(γ, n)C¹¹ resp. Cu⁶³(γ, n)Cu⁶² reaction by detecting the annihilation quanta. Additional yield measurements with the bremsstrahlung beam attenuated by 18 mm of lead were made to determine the ratio of the integrated cross sections for the reactions O¹⁶(γ, n)O¹⁵ and C¹²(γ, n)C¹¹ resp. Cu⁶³(γ, n)Cu⁶². Using the cross section ofBarber et al. for C¹²(γ, n)C¹¹, the cross section integrated up to 33 MeV for O¹⁶(γ, n)O¹⁵ was obtained to 61±7 MeVmb.     

Upper Bounds on the Critical Temperature for Kac Potentials

We consider an Ising system in two dimensions with a two body ferromagnetic interaction J _γ(x, y) that depends on the Kac scaling parameter γ. We prove that the inverse critical temperature β_cr(γ) is strictly above the mean-field value (equal to 1), namely that there exists C>0 so that for any b<C, β_cr(γ)> 1 + bγ²log γ^?1 for all γ sufficiently small. The temperature shift Cγ²log γ^?1 is to leading orders equal to the covariance of the magnetization fluctuations.     

ΔE-effect due to magnetization rotation in nickel

The change in the elastic modulus Cγ = (C₁₁ ? C₂₂) of nickel due to stress induced rotation of the domain magnetic moments is predicted in terms of well-known material properties. Large stresses produce γ representation strain mixing terms Cγ,^ik which are also given.     

The58Ni(12C,γ)70Se reaction

The⁵⁸Ni(¹²C,γ)⁷⁰Se capture reaction was studied with beam energies ofE _12C=30 to 42 MeV. The capture events were identified by means of the residual activity produced in the reaction. At a beam energy of 38 MeV the capture cross section has been determined to 1.5±0.7 μb. AtE _12C=30, 34 und 42 MeV we established upper limits of 0.3, 0.5 and 0.6 μb, respectively. The experimental results are compared with a statistical model calculation.     

Density functional theory study of Ir atom deposited on γ-Al2O3 (001) surface

Iridium adsorption on γ-Al₂O₃ (001) surface has been studied using the ab initio calculation method and the electronic structures of the bare and the Ir adsorbed γ-Al₂O₃ (001) surfaces have been analyzed. By modeling different adsorption sites, one can conclude that the energetically most favorable sites for the Ir are the top sites of the O atoms at the γ-Al₂O₃ (001) surface terminated with octahedral Al. Charge redistribution around the Ir atom adsorbed on the surface improves the activity of the Ir atom as a catalyst.     

Standing or lying C70s encapsulated in carbon nanotubes with different diameters

Single-walled carbon nanotubes (SWNTs) encapsulating C₇₀s, so-called C₇₀ peapods, were synthesized in high yield by a vapor-phase doping method. Raman spectra, high resolution transmission electron microscopy (HRTEM), and selected area electron diffraction (SAED) measurement indicate that the tube diameter is one of the important factors to determine the orientation of C₇₀ molecules inside the SWNTs. SWNTs with different diameters give different alignment of C₇₀ molecules. The lying orientation is favorable over the standing orientation in thin nanotube, i.e. 1.36 nm nanotubes, whereas the standing orientation is favorable in thick nanotubes, i.e. 1.49 and 1.61 nm nanotubes.     

Adsorption of helium on isolated C60 and C70 anions

Adsorption of helium on free, negatively charged fullerenes is studied in this work. Helium nanodroplets have been doped with fullerenes and ionised by electron attachment. For suitable experimental conditions, C^?₆₀ and C^?₇₀ anions are found to be complexed with a large number of helium atoms. Prominent anomalies in the ion abundances indicate the high stability of the commensurate 1×1 phase in which all hollow adsorption sites are occupied by one atom each. The adsorption energy for an additional helium atom is about 40% less than for atoms in the commensurate layer, similar to our previous findings for fullerene cations and in agreement with theoretical dissociation energies. Similarly, an anomaly in the adsorption energy occurs when 60 helium atoms are attached to C^?₆₀ or 65 to C^?₇₀. For C₆₀, the anomaly coincides with the one observed for cationic complexes but for C₇₀ it does not. Implications of these features are discussed in light of several theoretical studies of neutral and positively charged helium–fullerene complexes.     

Magnetization,magnetocrystalline anisotropy,magnetostriction and elastic constants of the Heusler alloy: Cu2Mn Al

Three kg of stoichiometric single crystals of Cu₂Mn Al have been grown by the Bridgman method. The thermal variations of their magnetization, anisotropy, magnetostriction and elastic constants have been measured between 4.2 and 300 K. This alloy exhibits a small magnetocrystalline anisotropy, but a large elastic anisotropy $\text{(}\text{C}{}^{\mathrm{?}}\text{C}{}^{\mathrm{\gamma }}\text{= 4.9)}$ which explains the strong anisotropy of the magnetostriction $\text{(}\text{λ}{}^{\mathrm{\gamma ,2}}\text{λ}{}^{\mathrm{?,2}}\text{= 10)}$. The magnetic moment per Mn atom at 0 K is 3.6 μ_B.     

Theoretical study of electron mobility for silicon-carbon alloys

Electron mobilities in strained Si_1−xC_x layers grown on a Si substrate and relaxed alloys are calculated as functions of carbon content, alloy scattering potential, and doping concentration at room temperature. The electron mobility model is backed by experimental data. In the case of doped strained Si_1−xC_x, the results of our electron mobility model indicates that for systems with a doping concentration greater than 10¹⁸ cm⁻³, there is no substantial decrease in the in-plane mobility with an increase in the carbon mole fraction. However, for low doping concentrations, the mobility decreases with a decrease in the carbon mole fraction.     

Crystalline structure of a C60/C70 membrane

The crystalline structure of a C₆₀/C₇₀ membrane prepared by an original technique has been studied by x-ray diffraction and Raman spectroscopy. The effects of purification of the starting C₆₀/C₇₀ mixture to C₇₀ composition and of spatial separation of the C₆₀ and C₇₀ phases in the membrane have been revealed. The samples studied were established to have a composition gradient from C₆₀ to C₇₀. The main structure of the membrane is shown to be an fcc lattice with a=14.308 Å.     

Die Spektren der Neutronen aus den Reaktionen C12(γ,n)C11 und O16(γ,n)O15

The (γ, n)-reactions on carbon and oxygen were studied using the 30,5 MeV brems-strahlung beam of the Heidelberg betatron. The photoneutrons were detected via the recoil protons in a stilbene scintillator. The pulse height spectrum of scintillations produced in the stilbene crystal by the recoil protons is analyzed to yield the incident neutron energy distribution. Theγ-ray and electron background was strongly reduced through pulse shape discrimination. To test the apparatus the spectrum of the neutrons from a Po-α-Be source was measured. The energy spectrum of the photo-neutrons from O¹⁶ shows clearly two peaks at excitation energies of 22,4 and 24,4 MeV also seen in the photo-proton spectra. The energy distribution of the neutrons from C¹² (γ, n) too contains indication of structure already known from the proton spectra from C¹² (γ, p). The derived cross sections of C¹² (γ, n ₀) and O¹⁶ (γ, n ₀) coincide as well in their shape as in their absolute magnitude with the corresponding (γ, p ₀)-cross sections. In both C¹² (γ, n) and O¹⁶ (γ, n)-reaction the neutrons seem to leave the final nucleus mainly in its ground state.     

The role of adsorption of dodecylethyldimethylammonium bromide and benzyldimethyldodecylammonium bromide surfactants in wetting of polytetrafluoroethylene and poly(methyl methacrylate) surfaces

The role of adsorption of dodecylethyldimethylammonium bromide (C₁₂(EDMAB)) and benzyldimethyldodecylammonium bromide (BDDAB) at water-air and polytetrafluoroethylene (PTFE)-water and poly(methyl methacrylate) (PMMA)-water interface, in wetting of PTFE and PMMA surface, was established from the measured values of the contact angle (θ) of aqueous C₁₂(EDMAB) and BDDAB solutions in PTFE (PMMA)-solution drop-air system, and from the measured values of the surface tension of aqueous C₁₂(EDMAB) and BDDAB solutions. Adsorption of C₁₂(EDMAB) and BDDAB at water-air interface was determined earlier from the Gibbs equation. Adsorption at solid-water interface was deduced from the Lucassen-Reynders equation based on the relationship between adhesion tension (γ_LV cos θ) and surface tension (γ_LV). The slope of the γ_LV cos θ-γ_LV curve was found to be constant and equal to −1, and about −0.3 for PTFE and PMMA surface, respectively (in the case of both surfactant studied: C₁₂(EDMAB) and BDDAB, and in the whole range of surfactants concentration in solution). It means that the amount of the surfactant adsorbed at the PTFE-water interface, Γ_SL, was essentially equal to its amount adsorbed at water-air interface, Γ_LV. However, Γ_SL at the PMMA-water interface was about three times smaller as compared to that at water-air interface. By extrapolating the linear dependence between γ_LV cos θ-γ_LV and dependence between cos θ-γ_LV and cos θ = 1 we determined the value of the critical surface tension of PTFE and PMMA surface wetting, γ_c. The obtained values of γ_c for PTFE surface were equal 23.4 and 23.8 mN/m, 23.1 and 23.2 mN/m for C₁₂(EDMAB) and BDDAB, respectively and they were higher than the surface tension of PTFE (20.24 mN/m). On the other hand, the obtained values of γ_c for PMMA surface were equal 31.4 and 30.9 mN/m, 31.7 and 31.3 mN/m for C₁₂(EDMAB) and BDDAB, respectively and they were smaller than the surface tension of PMMA (39.21 mN/m). Using the values of PTFE and PMMA surface tension and the measured values of the surface tension of aqueous C₁₂(EDMAB) and BDDAB solutions in the Young equation, the PTFE (PMMA)-solution interfacial tension, γ_SL, was also determined. Next, the work of adhesion (W_A) was deduced, and it occurred that the dependence between the W_A and the surface tension (γ_LV) for both studied solids was linear. However, the values of the W_A for PMMA change as a function of log C (C—surfactant concentration) changed from 91.7 to 68.5 mJ/m² and from 91.8 to 65.1 mJ/m² for C₁₂(EDMAB) and BDDAB, respectively. On the other hand, the work of adhesion of both studied surfactants solutions to the PTFE surface was practically constant (an average value was equal 45.8 and 45.4 mJ/m², respectively). These values were close to the value of the work of water adhesion to PTFE surface (45.5 mJ/m²).