碳纳米管负载矾的第一性原理研究

本文基于密度泛函第一性原理研究了原始和带有缺陷的(Stone-Wales缺陷和单空位缺陷)碳纳米管负载金属V的稳定构型.对于V吸附在原始碳纳米管(CNT)上时,V在内表面的吸附比外表面的吸附有更强的相互作用力,且六元环内表面结构最稳定.当V与Stone-Wales缺陷碳纳米管相互作用时,V原子易吸附在管外七元环C-C键的外表面和内表面处,这说明缺陷位置的有效结合使之局域化加强.而以单空位缺陷碳纳米管为载体时V最易吸附在外缺陷处,相当于碳纳米管的一个C被金属V原子取代,形成了3个V-C_(sur)键,这进一步表明SV管外吸附比管内吸附更容易.我们从上述三种构型载体中发现,金属V吸附在缺陷碳纳米管时的稳定性要优于原始碳纳米管,且SV缺陷对金属V的固定效果最好.     

基于芯-电子结合能偏移的碱金属中的表面、尺寸和热效应

密度泛函理论计算结果和X射线光电子能谱测量数据之间的一致性证实了碱金属低配位引起局部键弛豫和芯能级偏移,进而决定了材料的表面、尺寸和热性能. 局域光电子能谱分析方法和键弛豫理论可用于计算有关金属表面键合和电子性质的参数,从而进一步研究碱金属中芯-电子结合能偏移. 同时,结合第一性原理,还可以获得碱金属表面低配位原子的键参数和原子内聚能. 此外,尺寸和温度对表面电子结合能的影响可以从原子键弛豫引起的哈密顿量中导出.     

Comments on “Electronic and thermodynamic properties of B2-FeSi from first principles” [Physica B 406 (2011) 363-367]

Iron monosilicides (FeSi) is an important material with very interesting properties that can be harnessed for technological applications. Our attention has been drawn to the so-called first principle study of the electronic and thermodynamic properties of B2-FeSi by Zhao et al. (Physica B 406 (2011) 363-367) using pseudopotential plane wave method. They reported that FeSi in B2 phase is a narrow band gap material with a band gap of 0.05 eV using a generalized gradient approximation (GGA) potential implemented within the density functional theory (DFT) approximation. This comment comes to address an important oversight by these authors in the interpretation of their results.     

Lithium Salt of NH_2-substituted Graphene Nanoribbon with Twofold Donor-acceptor Framework: Large Nonlinear Optical Property

Based on graphene, a new class of second-order nonlinear optical(NLO) material, the lithium salt of NH2-substituted graphene nanoribbon with the twofold donor(D)/acceptor(A) mode, was reported. Eight stable 2Li-2NH2-GNR lithium salts, especially cis lithium salts, display considerably large β0 values. The combination of NH2-substituting and cis Li-doping makes β0 greatly increased from 0(GNR) to 1.2×105―2.9×105 a.u.(cis-2Li- 2NH2-GNRs). Our largest β0 value(2.9×105 a.u.) for cis-2Li-1,3-2NH2-AGNR is compara...     

Quantitative determination of oxybutynin hydrochloride by spectrophotometry, chemometry and HPTLC in presence of its degradation product and additives in different pharmaceutical dosage forms

Simple, accurate, sensitive and validated UV spectrophotometric, chemometric and HPTLC-densitometric methods were developed for determination of oxybutynin hydrochloride (OX) in presence of its degradation product and additives in its pharmaceutical formulations. Method A is the first derivative of ratio spectra (DD¹) which allows the determination of OX in presence of its degradate in pure form and tablets by measuring the peaks amplitude at 216 nm. Method B and C are principal component regression (PCR) and partial least-squares (PLS) for determination of OX in presence of its degradate in pure form, tablets and syrup. While, the developed high performance thin layer chromatography HPTLC-densitometric method was based on the separation of OX from its degradation product, methylparaben and propylparaben followed by densitometric measurement at 220 nm which allows the determination of OX in pure form, tablets and syrup. The separation was achieved using HPTLC silica gel F₂₅₄ plates and chloroform:methanol:ammonia solution:triethylamine (100:3:0.5:0.2, v/v/v/v) as the developing system. The accuracy, precision and linearity ranges of the developed methods were determined. The results obtained were statistically compared with each other and to that of a reported HPLC method, and there was no significant difference between the proposed methods and the reported method regarding both accuracy and precision.     

Multilayers in a modulated stochastic game

We are concerned with an antagonistic stochastic game between two players A and B which finds applications in economics and warfare. The actions of the players are manifested by a series of strikes of random magnitudes at random times exerted by each player against his opponent. Each of the assaults inflicts a random damage to enemy's vital areas. In contrast with traditional games, in our setting, each player can endure multiple strikes before perishing. Predicting the ruin time (exit) of player A, along with the total amount of casualties to both players at the exit is a main objective of this work. In contrast to the time sensitive analysis (earlier developed to refine the information on the game) we insert auxiliary control levels, which both players will cross in due game before the ruin of A. This gives A (and also B) an additional opportunity to reevaluate his strategy and change the course of the game. We formalize such a game and also allow the real time information about the game to be randomly delayed. The delayed exit time, cumulative casualties to both players, and prior crossings are all obtained in a closed-form joint functional.     

Projective background of the infinitesimal rigidity of frameworks

We present proofs of two classical theorems. The first one, due to Darboux and Sauer, states that infinitesimal rigidity is a projective invariant; the second one establishes relations (infinitesimal Pogorelov maps) between the infinitesimal motions of a Euclidean framework and of its hyperbolic and spherical images. The arguments use the static formulation of infinitesimal rigidity. The duality between statics and kinematics is established through the principles of virtual work. A geometric approach to statics, due essentially to Grassmann, makes both theorems straightforward. Besides, it provides a simple derivation of the formulas both for the Darboux-Sauer correspondence and for the infinitesimal Pogorelov maps. The research for this article was supported by the DFG Research Unit “Polyhedral Surfaces”.     

Pricing double-barrier options under a flexible jump diffusion model

In this paper we present a Laplace transform-based analytical solution for pricing double-barrier options under a flexible hyper-exponential jump diffusion model (HEM). The major theoretical contribution is that we prove non-singularity of a related high-dimensional matrix, which guarantees the existence and uniqueness of the solution.     

The Upper Envelope of Positive Self-Similar Markov Processes

We establish integral tests in connection with laws of the iterated logarithm at 0 and at +∞, for the upper envelope of positive self-similar Markov processes. Our arguments are based on the Lamperti representation and on the study of the upper envelope of the future infimum due to the author (see Pardo in Stoch. Stoch. Rep. 78:123–155, [2006]). These results extend laws of the iterated logarithm for Bessel processes due to Dvoretsky and Erdős (Proceedings of the Second Berkeley Symposium, [1951]) and stable Lévy processes with no positive jumps conditioned to stay positive due to Bertoin (Stoch. Process. Appl. 55:91–100, [1995]). Research supported by a grant from CONACYT (Mexico).