环状硅酸盐图的友好指数集

Let G be a graph with vertex set V(G) and edge set E(G). A labeling f : V(G) →Z2 induces an edge labeling f*: E(G) → Z2 defined by f*(xy) = f(x) + f(y), for each edge xy ∈ E(G). For i ∈ Z2, let vf(i) = |{v ∈ V(G) : f(v) = i}| and ef(i) = |{e ∈ E(G) : f*(e) =i}|. A labeling f of a graph G is said to be friendly if |vf(0)- vf(1)| ≤ 1. The friendly index set of the graph G, denoted FI(G), is defined as {|ef(0)- ef(1)|: the vertex labeling f is friendly}. This is a generalization of graph cordiality. We investigate the friendly index sets of cyclic silicates CS(n, m).     

Delocalized \begin{document}$\pi_3^6$\end{document} Bond in OX\begin{document}$_2$\end{document} (X=Halogen) Molecules

OX\begin{document}$_2$\end{document} (X=halogen) molecules was studied theoretically. Calculation results show that delocalized \begin{document}$\pi_3^6$\end{document} bonds exist in their electronic structures and O atoms adopt the sp\begin{document}$^2$\end{document} type of hybridization, which violates the prediction of the valence shell electron pair repulsion theory of sp\begin{document}$^3$\end{document} type. Delocalization stabilization energy is proposed to measure the contribution of delocalized \begin{document}$\pi_3^6$\end{document} bond to energy decrease and proves to bring extra-stability to the molecule. These phenomena can be summarized as a kind of coordinating effect.     

Enhanced Crystal Quality of Perovskite via Protonated Graphitic Carbon Nitride Added in Carbon-Based Perovskite Solar Cells

The quality of perovskite layers has a great impact on the performance of perovskite solar cells (PSCs). However, defects and related trap sites are generated inevitably in the solution-processed polycrystalline perovskite films. It is meaningful to reduce and passivate the defect states by incorporating additive into the perovskite layer to improve perovskite crystallization. Here an environmental friendly 2D nanomaterial protonated graphitic carbon nitride (p-g-C\begin{document}$_3$\end{document}N\begin{document}$_4$\end{document}) was successfully synthesized and doped into perovskite layer of carbon-based PSCs. The addition of p-g-C\begin{document}$_3$\end{document}N\begin{document}$_4$\end{document} into perovskite precursor solution not only adjusts nucleation and growth rate of methylammonium lead tri-iodide (MAPbI\begin{document}$_3$\end{document}) crystal for obtaining flat perovskite surface with larger grain size, but also reduces intrinsic defects of perovskite layer. It is found that the p-g-C\begin{document}$_3$\end{document}N\begin{document}$_4$\end{document} locates at the perovskite core, and the active groups -NH\begin{document}$_2$\end{document}/NH\begin{document}$_3$\end{document} and NH have a hydrogen bond strengthening, which effectively passivates electron traps and enhances the crystal quality of perovskite. As a result, a higher power conversion efficiency of 6.61% is achieved, compared with that doped with g-C\begin{document}$_3$\end{document}N\begin{document}$_4$\end{document} (5.93%) and undoped one (4.48%). This work demonstrates a simple method to modify the perovskite film by doping new modified additives and develops a low-cost preparation for carbon-based PSCs.     

Relaxation dynamics and fragility during liquid–glass transitions of poly(propylene glycol)s

The acoustic and thermal properties of the liquid–glass transitions of propylene glycol and its oligomers, poly (propylene glycol)s, were studied by temperature modulated DSC and Brillouin scattering. The fragility indices were determined from Angell plots using the observed modulation frequency dependence of the complex heat capacity. The variation in the glass transition temperatures is discussed on the basis of the free volume theory. The relaxation time of the structural relaxation obeys the Vogel–Fulcher law, and its high frequency end is in good agreement with the result of the dielectric measurement in the literature. The correlation between the observed thermal expansion coefficients and the glass transition temperature is discussed based on the free volume theory. The sound velocity and attenuation were accurately determined as a function of the temperature by Brillouin scattering by combination with the refractive index measurement. The relaxation dynamics were discussed by considering the relaxation from segmental motions. All of these physical properties were discussed based on the third-order anharmonicity and the Grüneisen parameter.     

Fabrication of Melamine/Tb3+-Intercalated Polydiacetylene Nanosheets and Their Thermochromic Reversibility

Polydiacetylene (PDA) is one kind of the conjugated polymer with layered structure, which can serve as a host to accommodate the guest components through intercalation. In these intercalated PDAs, some of them were reported to have a nearly perfect organized structure and perform completely reversible thermochromism. Till now, these reported intercalated PDAs were made by only introducing a single component for intercalation. Here, we chose 10, 12-pentacosadiynoic acid (PCDA) as the monomer, of which the carboxyl-terminal groups can interact with either Tb\begin{document}$ ^{3+} $\end{document} ions or melamines (MAs). When the feeding molar ratio of PCDA, MA, and Tb\begin{document}$ ^{3+} $\end{document} ion was 3:267:1, only Tb\begin{document}$ ^{3+} $\end{document} ions were intercalated though excess MAs existed. Such Tb\begin{document}$ ^{3+} $\end{document}-intercalated poly-PCDA exhibited completely reversible thermochromism, where almost all the carboxyl groups interacted with Tb\begin{document}$ ^{3+} $\end{document} ions to form the nearly perfect structure. When the feeding molar ratio of PCDA, MA, and Tb\begin{document}$ ^{3+} $\end{document} ion was 3:267:0.6, both Tb\begin{document}$ ^{3+} $\end{document} ions and MAs were intercalated. There existed some defects in the imperfect MA-intercalated domains and at the domain boundaries. The MA/Tb\begin{document}$ ^{3+} $\end{document}-intercalated poly-PCDA exhibits partially reversible thermochromism, where the backbones near the defects are hard to return the initial conformation, while the rest, those at nearly perfect organized domains, are still able to restore the initial conformation.     

Comparison between photoluminescence spectroscopy and photoreflectance spectroscopy in CuGaSe2 epilayer

Photoluminescence （PL） spectroscopy and photoreflectance （PR） spectroscopy are very useful techniques for studying the properties of materials. In this paper, the same material of Cu-rich metal-organic vapour phase epitaxy （MOVPE） grown CuGaSe2 layer is investigated in a temperature range from 20 to 300 K to compare these two techniques. Both PL and PR spectra appear red shifted, less intense and broadened. The temperature dependence of interband transitions is studied by using the Manoogian Leclerc equation. The values of the band gap energy at T=0K and the effective phonon temperature are estimated. The temperature dependences of intensities and broadenings of PL and PR spectral lines are also analysed. Based on the results of the comparison, the features and applications of the PL and PR can be shown in detail.     

Multi-reference calculations of the photodissociation of HSCH3 molecule

This paper performs multi-reference second-order perturbation theory calculations on the ground state and a number of low-lying excited states of HSCH3 molecule, and calculates the vertical excitation energies and low-energy potential-energy curves, based on which the photodissociation channels of HSCH3 at 193,222,248 nm are clarified.     

Scheme for the implementation of 1→3 optimal phase-covariant quantum cloning in ion-trap systems

This paper proposes a scheme for the implementation of 1→ 3 optimal phase-covariant quantum cloning with trapped ions. In the present protocol, the required time for the whole procedure is short due to the resonant interaction, which is important in view of decoherence. Furthermore, the scheme is feasible based on current technologies.     

The effects of interstitial oxygen on superconducting electronic phases in strontium and oxygen co-doped La1.937Sr0.063CuO4＋δ

Strontium and oxygen co-doped La1.937Sr0.063CuO4＋δ superconductor with Tc≈ 40K, which is obtained by oxidizing strontium-doped starting ceramic sample La1.937Sr0.063CuO4 in NaC10 solution, is annealed under different conditions to allow interstitial oxygen to redistribute. The evolution of the intrinsic superconducting property with the oxygen redistribution is studied in detail by magnetic measurements in various fields. It is found that there occurs the electronic phase separation from the single superconducting phase with Tc ≈ 40 K into two coexisting superconducting states with values of Tc： 15 and 40K or of 15 and 35 K in this system, depending on annealing condition. Our results indicate that the 15, 35 and 40 K superconducting phases associated with the excess oxygen redistribution are all thermodynamically meta-stable intrinsic states in this Sr/O co-doped cuprate.     

First-principles calculations for elastic properties of rutile TiO2 under pressure

This paper studies the equilibrium structure parameters and the dependences of the elastic properties on pressure for rutile TiO2 by using the Cambridge Serial Total Energy Package （CASTEP） program in the frame of density functional theory. The obtained equilibrium structure parameters, bulk modulus B0 and its pressure derivative B′0 are in good agreement with experiments and the theoretical results. The six independent elastic constants of rutile TiO2 under pressure are theoretically investigated for the first time. It is found that, as pressure increases, the elastic constants C11, C33, C66, C12 and C13 increase, The variation of elastic constant C44 is not obvious and the anisotropy will weaken.