Improved double-gate armchair silicene nanoribbon field-effect-transistor at large transport bandgap

The electrical characteristics of a double-gate armchair silicene nanoribbon field-effect-transistor(DG ASi NR FET)are thoroughly investigated by using a ballistic quantum transport model based on non-equilibrium Green's function(NEGF) approach self-consistently coupled with a three-dimensional(3D) Poisson equation. We evaluate the influence of variation in uniaxial tensile strain, ribbon temperature and oxide thickness on the on-off current ratio, subthreshold swing, transconductance and the delay time of a 12-nm-length ultranarrow ASi NR FET. A novel two-parameter strain magnitude and temperature-dependent model is presented for designing an optimized device possessing balanced amelioration of all the electrical parameters. We demonstrate that employing Hf O2 as the gate insulator can be a favorable choice and simultaneous use of it with proper combination of temperature and strain magnitude can achieve better device performance.Furthermore, a general model power(GMP) is derived which explicitly provides the electron effective mass as a function of the bandgap of a hydrogen passivated ASi NR under strain.     

抑制剂Benzamidine与胰岛素作用机制的分子动力学和结合自由能计算研究

氢键和极性相互作用在抑制剂-蛋白结合专一性识别过程中起到重要作用.抑制剂Benzamidine(BEN)与胰岛素trypsin相互作用机制的阐明有助于胰岛素高效抑制剂的研发.本文采用分子动力学模拟和MM-PBSA(molecular mechanics-Poisson Boltzmann surface area)从原子层次上研究BEN与胰岛素的结合模式.结果表明抑制剂BEN的脒基不仅与Asp189的羰基产生静电相互作用,而且与残基Ser190和Gly214形成氢键相互作用.基于残基能量分解的计算表明抑制剂的苯基与残基His58,Cys191,Gln192,Trp211,Gly212和Cys215形成有利于抑制剂结合的疏水性相互作用.期望当前的研究能为胰岛素有效抑制剂的研发提供重要的理论指导.     

磁场和量子点尺寸对方形杂质量子点中电子性质的影响

利用二维有限差分方法,计算了含有H_2~+杂质的方形量子点的基态能和杂质束缚能。讨论了磁场和杂质位置对不同尺寸的量子点中电子基态能量和束缚能的影响,得出了方形量子点系统的量子尺寸效应。     

理论研究F2BN3多聚体的结构特色和热力学稳定性

在密度泛函理论（DFT）B3LYP/6-311+G*水平上计算研究了叠氮二氟硼多聚体(F2BN3)n (n=1-4),获得了它们的结构和热力学性质,讨论了几何参数随聚合度的变化趋势。多聚体(F2BN3)2-4的优化构型均为由不同子体系的叠氮基α−N和B原子相连形成的环状结构。三聚体的船扭式构象比椅式构象的结合能低10.54 kJ•mol-1;四个新获得的四聚体的结合能差异较大,大小为3.1~45.65 kJ•mol-1。由焓变可知,单体形成二聚体在热力学上是不利的,而形成三聚体和四聚体在高达1200 K的温度下是有利的,同时分析比较了后续反应的热力学参数。     

Properties of Unsymmetrical Parabolic Confinement Potential Quantum Dot Qubit

On the condition of electric-LO phonon strong coupling in unsymmetrical parabolic confinement potential quantum dot (QD), we obtain the eigenenergies of the ground state and the first-excited state, the eigenfunctions of the ground state, and the first-excited state by using variational method of Pekar type. This system in QD may be employed as a two-level quantum system-qubit. When the electron is in the superposition state of the ground state and the first-excited state, we obtain the time evolution of the electron density. The relations both the probability density of electron and the period of oscillation with the electron-LO-phonon coupling strength, the confinement strengths in the xy-plane and the z-direction are discussed.     

溴鼠灵与DNA作用机制的光谱研究

农用化学物质残留可能会与DNA结合形成加和物,从而对动物和人类造成危害。文章利用紫外光谱和荧光光谱研究了溴鼠灵(BDF)与小牛胸腺DNA(ct-DNA)的作用机理。结果表明,低浓度的ct-DNA可使BDF的吸收光谱发生减色,ct-DNA对BDF的稳态荧光有明显的的猝灭作用,属于静态猝灭方式,27 ℃时K_SV=1.21×104 L·mol-1;根据热力学参数推测BDF与ct-DNA之间的相互作用主要是范德瓦耳斯力作用;猝灭试验发现ct-DNA对BDF无明显保护作用;离子强度改变时,BDF/ct-DNA体系的荧光强度也随之改变;ct-DNA对β-CD/BDF包络物的荧光也有猝灭,但猝灭程度比游离的BDF有所降低,表明β-CD对BDF具有保护作用,也说明BDF与ct-DNA或β-CD的结合具有竞争性。各试验结果一致表明BDF与ct-DNA之间主要是以沟区结合方式发生作用。另外,试验结果也表明BDF与ct-DNA之间还存在静电作用。范德瓦耳斯力和静电作用的共同作用,为BDF在沟区与DNA的相互结合提供了更好条件。     

双重Q2重标度模型的重标度参数经验公式

给出了双重Q2 重标度模型的重标度参数经验公式 ,其中建立了重标度参数 ξV,ξS 及 ξG 与原子核平均结合能之间的联系 .利用这套公式可以给出A≥ 1 2的所有核的重标度参数值 ,进而可以采用这些重标度参数值计算有关核过程做出预言 .     

Lattice mechanical properties of some fcc f-shell metals

A pseudopotential depending on an effective core radius is proposed to study the binding energy, equation of state, ion-ion interaction, phonon dispersion curves (q-space and r-space analysis), mode Grüneisen parameters and dynamical elastic constants of some fcc f-shell metals La, Yb, Ce and Th. The contribution of the s-like electrons is calculated in the second-order perturbation theory for the potential while d and f-like electron is taken into account by introducing repulsive short-range Born-Mayer term. The parameter of the potential is evaluated by zero pressure condition. An excellent agreement between theoretical investigations and experimental findings is achieved which confirms the present formalism