The electronic properties and electron transport of sawtooth penta-graphene nanoribbon under uniaxial strain: ab-initio study

ABSTRACT

The electronic properties and electron transport of a sawtooth penta-graphene nanoribbon (SSPGNR) under uniaxial strains are theoretically studied by density-functional theory (DFT) in combination with the non-equilibrium Green's function formalism. We investigated the electronic structures and the current–voltage (I–V) characteristics of the SSPGNRs under a sequence of uniaxial strains in range from 10% compression to 10% stretch. In this strained range, carbon atoms still keep a pentagon network, but with the changing bond lengths. The C–C bond lengths change almost linearly with the tolerable strain. The value of the band gap of SSPGNRs can be depicted as a parabola under uniaxial strain. Our calculations show that the current is monotonous increase with compressive strain at the same applied bias voltage. In case of tensile strain, the variable rule of the current is different that it increases at first and decrease later. The fundamental physical properties (band structure, I–V characteristic) of SSPGNRs seem to be more sensitive to compressive strain than the stretch strain. The current intensity of the compressive-SSPGNR is by 2 orders of magnitude compared to that of the tensile-SSPGNR at the same strain in range from 6% to 10%. The results obtained from our calculations are beneficial to practical applications of these strained structures in SSPGNRs-based electromechanical devices.     

Critical Trace Trudinger-Moser Inequalities on a Compact Riemann Surface with Smooth Boundary

In this paper, the author concerns two trace Trudinger-Moser inequalities and obtains the corresponding extremal functions on a compact Riemann surface (Σ, g) with smooth boundary ?Σ. Explicitly, let λ₁(?Σ) = inf u∈W^1,2 (Σ,g),R ?Σ udsg=0,u6≡0 R Σ(|?gu|2 + u2 )dvg R ?Σ u2 dsg and H = n u ∈ W^1,2 (Σ, g) : Z Σ(|?gu|2 + u2 )dvg ? α Z ?Σ u2dsg ≤ 1 and Z ?Σ u dsg = 0o ,where W^1,2 (Σ, g) denotes the usual Sobolev space and ?g stands for the gradient operator.By the method of blow-up analysis, we obtain sup u∈H Z ?Σ e πu2 dsg ( < +∞, 0 ≤ α < λ1(?Σ),= +∞, α ≥ λ1(?Σ).Moreover, the author proves the above supremum is attained by a function uα ∈ H∩C∞(Σ)for any 0 ≤ α < λ1(?Σ). Further, he extends the result to the case of higher order eigenvalues. The results generalize those of [Li, Y. and Liu, P., Moser-Trudinger inequality on the boundary of compact Riemannian surface, Math. Z., 250, 2005, 363–386], [Yang,Y., Moser-Trudinger trace inequalities on a compact Riemannian surface with boundary,Pacific J. Math., 227, 2006, 177–200] and [Yang, Y., Extremal functions for TrudingerMoser inequalities of Adimurthi-Druet type in dimension two, J. Diff. Eq., 258, 2015,3161–3193]     

Transition metal complexes of Schiff base ligand based on 4,6-diacetyl resorcinol

Novel Schiff base ligand based on the condensation of 4,6-diacetyl resorcinol with 2-amino-4-methylthiazole in addition to its metal complexes with Cr (III), Mn (II), Fe (III), Co (II), Ni (II), Cu (II), Zn (II) and Cd (II) ions have been synthesized. The structure, electronic properties, and thermal behaviour of Schiff base and its metal complexes have been studied by elemental analysis, mass, ¹H NMR, IR spectra, thermal analysis, and theoretically by density function theory. The ligand acted as mononegative bidentate (NO) ligand and all complexes showed octahedral geometry except Cu (II) showed tetrahedral geometry as indicated from the spectral and magnetic studies. The Cu (II), Zn (II) and Cd (II) complexes were non electrolytes while the rest of the complexes were electrolytes. The antibacterial plus anticancer activities of the parent Schiff base and its metal complexes were screened. In addition, the molecular docking study was performed to explore the possible ways for binding to Crystal Structure of Human Astrovirus capsid protein (5ibv) receptor.     

Enhanced electronic and nonlinear optical responses of C24N24 cavernous nitride fullerene by decoration with first row transition metals; A computational investigation

The electronic (energy gap and work function) as well as electrical properties (dipole moment, polarizability, and first hyperpolarizabilities) of the first-row transition metals decorated C₂₄N₂₄ cavernous nitride fullerene were explored using DFT calculations. The transition metals are decorated at N4 cavity of C₂₄N₂₄ fullerene. According to our spin polarized computations, the most stable spin state monotonically increases to sextet for Mn@C₂₄N₂₄ and thereafter dropped off gradually to singlet state for Zn@C₂₄N₂₄ system. The findings demonstrate that transition metals can remarkably decrease the HOMO-LUMO energy gap and work function values up to 63% and 21% of bare C₂₄N₂₄, respectively. As can be seen, when the Sc and Ti metals are located above the N4 cavity of fullerene, systems of enhanced static hyperpolarizabilities (β₀) are delivered. These findings might provide an effective strategy to design high performance eletcro-optical materials based on carbon- nitride fullerene.     

模糊选择函数半序合理的充分条件

在G?del t-模下,研究了模糊选择函数的半序合理性.首先给出了模糊选择函数的合理性条件FA1.然后研究了该条件与模糊选择函数半序合理性之间的关系,得到了半序合理的一个充分条件.     

具有复合幂函数和共存吸引子的新混沌系统的动力学分析与电路仿真

构造一个具有复合幂函数的三维连续自治混沌系统。系统的状态方程仅有5项，其中一项是指数小于1的复合幂函数。该系统具有结构简单、非双曲平衡点、吸引子共存的性质，展现出了复杂的动力学行为。首先，对系统的动力学行为进行分析，包括李雅普诺夫（Lyapunov）指数谱、分岔图以及庞加莱映射等，结果表明此系统具有混沌特性。然后进行混沌系统的电路设计，电路仿真结果验证了理论分析的正确性。     

Simple Equations Method (SEsM): Algorithm,Connection with Hirota Method,Inverse Scattering Transform Method,and Several Other Methods

The goal of this article is to discuss the Simple Equations Method (SEsM) for obtaining exact solutions of nonlinear partial differential equations and to show that several well-known methods for obtaining exact solutions of such equations are connected to SEsM. In more detail, we show that the Hirota method is connected to a particular case of SEsM for a specific form of the function from Step 2 of SEsM and for simple equations of the kinds of differential equations for exponential functions. We illustrate this particular case of SEsM by obtaining the three- soliton solution of the Korteweg-de Vries equation, two-soliton solution of the nonlinear Schrödinger equation, and the soliton solution of the Ishimori equation for the spin dynamics of ferromagnetic materials. Then we show that a particular case of SEsM can be used in order to reproduce the methodology of the inverse scattering transform method for the case of the Burgers equation and Korteweg-de Vries equation. This particular case is connected to use of a specific case of Step 2 of SEsM. This step is connected to: (i) representation of the solution of the solved nonlinear partial differential equation as expansion as power series containing powers of a “small” parameter ϵ; (ii) solving the differential equations arising from this representation by means of Fourier series, and (iii) transition from the obtained solution for small values of ϵ to solution for arbitrary finite values of ϵ. Finally, we show that the much-used homogeneous balance method, extended homogeneous balance method, auxiliary equation method, Jacobi elliptic function expansion method, F-expansion method, modified simple equation method, trial function method and first integral method are connected to particular cases of SEsM.