Tunable magnetism through edge functionalization in zigzag green phosphorene nanoribbons

Ab initio density-functional theory calculations with spin polarization are performed to explore magnetic properties in zigzag green phosphorene nanoribbons (ZGPNRs) with no passivation or edge-saturated by H, OH and O chemical species. It is found that antiferromagnetic order at intra-edges is the most energetically favorable for the pristine and oxygen passivated ribbons, while H- or OH-saturated ZGPNRs show nonmagnetic order. It indicates that edge states arising from the unsaturated bonds are vital for the formation of the magnetic moment in the ZGPNRs. The magnitude of the edge magnetism in the pristine and O-saturated ZGPNRs is comparable to that in zigzag black phosphorene nanoribbons. Electronic band structures, spin densities and spd-orbital projected density of states for the studied pristine and O-passivated ZGPNRs are further analyzed to study their electronic properties. The magnetic and electronic properties discovered in the ZGPNRs may suggest potential applications in future spintronics and electronics.     

Gas-phase 21Ne NMR studies and the nuclear magnetic dipole moment of neon-21

Gas-phase ²¹Ne nuclear magnetic resonance spectra were measured at the natural abundance of ²¹Ne isotope for samples consisting of pressurized neon up to 60 bar at room temperature and applying the magnetic field of the strength B₀ = 11.7574 T. It showed that the nuclear magnetic resonance frequency is linearly dependent on the density of gaseous neon. The resonance frequency was extrapolated to the zero-density point, and it permitted the determination of the ²¹Ne nuclear magnetic moment, μ(²¹Ne) = 0.6617774(10) μ_N. The present value of μ(²¹Ne) is not influenced by the bulk magnetic susceptibility of neon and interactions between neon atoms; therefore, it is more precise and reliable than the previous result obtained for μ(²¹Ne).     

On Default Priors for Robust Bayesian Estimation with Divergences

This paper presents objective priors for robust Bayesian estimation against outliers based on divergences. The minimum γ-divergence estimator is well-known to work well in estimation against heavy contamination. The robust Bayesian methods by using quasi-posterior distributions based on divergences have been also proposed in recent years. In the objective Bayesian framework, the selection of default prior distributions under such quasi-posterior distributions is an important problem. In this study, we provide some properties of reference and moment matching priors under the quasi-posterior distribution based on the γ-divergence. In particular, we show that the proposed priors are approximately robust under the condition on the contamination distribution without assuming any conditions on the contamination ratio. Some simulation studies are also presented.     

Three 1‐phenylindolin‐2‐one derivatives displaying different molecular dipole moments and different crystallographic symmetries

Three 1‐phenylindolin‐2‐one derivatives, namely 1‐phenylindolin‐2‐one, C₁₄H₁₁NO, (I), 5‐bromo‐1‐phenylindolin‐2‐one, C₁₄H₁₀BrNO, (II), and 5‐iodo‐1‐phenylindolin‐2‐one, C₁₄H₁₀INO, (III), have been synthesized and their structures determined. Compounds (I) and (II) crystallized in the centrosymmetric space groups Pbca and P2₁/c, respectively, while compound (III) crystallized in the polar space group Aea2. Density functional theory (DFT) calculations show that the molecular dipole moment gradually decreases in the order (I) > (II) > (III). The relatively smaller dipole moment of (III) and the larger non‐electrostatic intermolecular interactions may be the main reasons for the noncentrosymmetric and polar structure of (III).     

Basis Sets Dependency in Constructing Spectroscopy-Accuracy Ab Initio Global Electric Dipole Moment Functions

Recently, more attention have been paid on the construction of dipole moment functions (DMF) using theoretical methods. However, the computational methods to construct DMFs are not validated as much as those for potential energy surfaces do. In this letter, using Ar...He as an example, we tested how spectroscopyaccuracy DMFs can be constructed using ab initio methods. We especially focused on the basis set dependency in this scenario, i.e., the convergence of DMF with the sizes of basis sets, basis set superposition error, and mid-bond functions. We also tested the explicitly correlated method, which converges with smaller basis sets than the conventional methods do. This work can serve as a pictorial sample of all these computational technologies behaving in the context of constructing DMFs.     

NA随机变量阵列的完全矩收敛性

利用NA随机变量的矩不等式和截尾方法,研究了NA随机变量阵列的完全矩收敛性,给出了证明NA随机变量阵列完全矩收敛性的一些充分条件.所得结果推广了已有文献关于NA随机变量的相应结果.     

小样本定数截尾场合下威布尔和对数正态分布的拟合检验

本文给出了小样本定数截尾场合下两参数威布尔分布和对数正态分布的拟合检验方法,该方法还适用于一般的位置-刻度参数族分布,论文还通过实际算例说明方法的可行性。     

Geometrical structure and nonlinear response variations of metal (M = Ni2+, Pd2+, Pt2+) octaphyrin complex derivatives: A DFT study

Nonlinear optical response of designed organometallic complexes of Ni²⁺, Pd²⁺, and Pt²⁺ metal ions with octaphyrin (OP) as ligand were explored by using DFT at CAM-B3LYP/6–311G++(d, p)/LANL2DZ/DEF2SV level of theory. The geometries of these organometallic complexes were studied in terms of effect on molecular framework by metal ion and substituent groups. The optimized geometry of free ligand displays that one of the four pyrrole rings orients out of plane to reduce the steric hindrance. The effect of the substituents on the geometry was found more prominent in the Ni²⁺-OP complexes. The calculations reveal enhancement in the values of dipole moment and hyperpolarizability on introducing electron withdrawing and electron donating groups in ligand framework with maximum enhancement in case of Pt²⁺-OP derivatives. In this study no regular trend was observed for the HOMO and LUMO energies with the second-order hyperpolarizability of M²⁺-OP complexes. However, we have observed that the excited-state properties calculated by using TD-DFT correlate well with the second-order hyperpolarizability values and the dependence was rationalized in terms of two-level model. Thus, from overall calculations we have observed that the designed organometallic complexes display higher polarizability and hyperpolarizability values and can be effective candidates for nonlinear response.