Structures, relative stability and dissociation of [Si,N,C,O]2+isomers

Fifteen isomers of [Si,N,C,O]2+ system are obtained at UB3LYP/6-311G(d) and UCCSD(T)/6-311+G(2df) (single-point) levels. The analyses are made for predicting the structures of optimized isomers, while ionic fragments with lower energies are suggested. The calculatedresults indicate that linear isomer SiNCO2+(2П) is thermodynamically the most stable species in [Si,N,C,O]2+ system, followed by linear SiOCN2+ (2П), SiCNO2+ (2П), and SiC(NO) (2A") with NCO three-membered ring. The order of stability of several kinetically stable isomers is SiNCO2 >SiCNO2+ (2П)>SiOCN2+ >SiC(NO)2+>OSiNC2+ (2П). The obtained results by analyzing the isomerizations and ionic fragment patterns show that the signal peaks of [Si,N,C,O]2+ are attributed to the contribution of linear SiNCO2+ species, which is metastable and can dissociate to the ionic fragments in the mass spectrometry experiments.     

红外成像系统响应光谱非均匀性的理论分析

基于黑体标定的非均匀性校正方法在凝视红外成像系统中被广泛应用,但在面对天空背景成像或者高速飞行器上透过高温光学窗口观察常温目标两种情况下,出现了黑体标定不适用的现象。为此通过分析红外成像系统的响应特性,提出了响应光谱非均匀性的概念,指出了黑体标定法具有场景光谱分布依赖的特征。同时,分析了响应光谱非均匀性产生的原理,包括内外两方面原因。内在因素是红外探测器不同像元的量子效率随光谱变化存在差异,外在因素是应用场景的辐射光谱分布与黑体相差较大。在此基础上,给出了解决响应光谱非均匀性的建议。     

Adaptive synchronization control of coupled chaotic neurons in an external electrical stimulation

In this paper we present a combined algorithm for the synchronization control of two gap junction coupled chaotic FitzHugh-Nagumo (FHN) neurons in an external electrical stimulation. The controller consists of a combination of dynamical sliding mode control and adaptive backstepping control. The combined algorithm yields an adaptive dynamical sliding mode control law which has the advantage over static sliding mode-based controllers of being chattering-free, i.e., a sufficiently smooth control input signal is generated. It is shown that the proposed control scheme can not only compensate for the system uncertainty, but also guarantee the stability of the synchronized error system. In addition, numerical simulations are also performed to demonstrate the effectiveness of the proposed adaptive controller.     

Li吸附对双层α-硼烯功函调控作用的理论研究

硼烯基纳米复合体是一种极具潜力的电极材料,因此硼烯的功函调控对于最大化器件的能量转换效率及性能至关重要.本工作基于第一性原理密度泛函理论,研究了Li吸附对双层α-硼烯(DBBP)的结构、电子性质和功函的影响及影响Lin/DBBP功函变化的因素(如基底变形、电子转移、真空和费米能级).结果表明, Li吸附可将DBBP的功函从4.65e V调低至1.96～4.46 e V,优于文献报道的Li吸附单层BBP (从4.16 e V调至2.31～3.67 e V)、双层石墨烯中插入Li (3.4～3.9 e V)和K (3.3～3.8 e V)的功函调控效果.其中, Li₍2(D))/DBBP (3.73 e V)和Li₍3(D))/DBBP的功函(2.91 e V)分别与常用的电极材料Mg (3.68 e V)和Ca (2.90 e V)相近, Li₍4(D))/DBBP的功函(1.96e V)甚至低于Ca.本研究表明Li吸附是降低DBBP功函的一种简单而有效的方法,具有金属性和低功函的Li吸附DBBP纳米材料在电子器件中的阴极...     

[C, N, N, P]体系异构体结构与稳定性

在B3LYP/6-311G(d)和QCISD(t)/6-311+G(2df)水平下计算得到了[C, N, N, P]体系的9个异构体、20个过渡态及一些相关的解离碎片, 并研究了异构体之间的异构化过程, 讨论了该体系异构体的结构与稳定性. 结果表明在得到的9个异构体中, 具有2A′电子态的、非线型链状NCNP, NCPN, CNPN和CNNP 4个异构体是较稳定的. 其余异构体由于易于重排或是解离, 稳定性较低. 研究同时给出了这4个异构体的振动频率、转动常数、偶极矩、第一绝热电离能和绝热电子亲合能等相关数据, 为可能的实验和星际光谱观测提供相关的理论数据. 得到的计算结果与等价电子体系SiNNP进行了比较.     

积极稳妥推进数字电视整体转换

4个战略思路 第一,取得党委和政府的大力支持. 青岛市委、市政府虽然没给整体转换提供任何资金上的支持,但却提供了最宝贵的政策和环境支持.青岛有线多次向市领导和有关部门详细演示有线数字电视的强大功能,积极协助职能部门对拟定价方案进行民意调查,明确推广有线数字电视的必然性和百姓的认可度;严格按照行政程序调整收视费;结合青岛市建设阳光政府的目标,通过数字电视推出阳光政务、先进性教育、数字税务等一系列信息频道,使政务公开走进每个家庭.     

Structures and Stability of NHS2 Isomers

Potential energy surface of HNS2 is investigated by means of second-order Moller-Plesset Perturbation theory(MP2) and QCISD(T) (single-point)methods,At final QCISD (T)/6-311 G(3df,2p)//MP2/6-311 G(d,p),level with zero-point vibrational energies included,cis-NHSS is found to be global minimum on the potential energy sufrace,followed by low-lying trans-HNSS ,HN(S)S(C2v).cis-HSNS,cis-NSSN,trans-HSNS,trans-NSSN,and HN(S)S(Cs) by 13.46,66.92,78.25,80.38,81.22,81.38 and 86.40 kJ/mol,respectively.A new high-lying HS(N)S isomer with Cs symmetry is located on the potential energy surface ,The kinetic stabilities of all isomers are predicted.Comprisons are made for HNS2 with its analogues,NHO2,HPS2 and HPO2,The causes that lead to the differences between HNS2 and its analogues are hypervalent capacity of phosphorus and distinct electronegativities of hydrogen,nitrogen and phosphorus.     

HBO2异构体的结构和相对稳定性

用ab initio方法在MP2/6 311＋＋G(d,p)水平下优化得到了HBO2体系的若干异构体和过渡态，并在QCISD(t)/6 311＋＋G(3df,2p)//MP2/6 311＋＋G(d,p)水平下进行了单点能量校正.对计算结果的分析表明，无论是在热力学还是在动力学上，具有链状结构的HOBO异构体(E1)是势能面上最稳定的结构，并对E1的电子结构进行了分析；另一具有C2v对称性的HBO(O)结构的异构体(E2)的能量比E1高381.72 kJ•mol－1，由于E2处于一个较深的势垒中，因此是比较稳定的，可以推断，在适合的实验中应该可以观察到异构体E2.     

α,β-不饱和羰基化合物的选择还原研究进展

综述了近年来α,β-不饱和羰基化合物α,β-碳碳双键和碳氧双键的选择还原研究进展,讨论了过渡金属催化还原、氢化试剂还原、连二亚硫酸钠还原以及生物还原。     

Pb_(1-x)La_xTi_(1-x/4)O_3纳米晶的结构

纳米材料的表面效应和尺寸效应能够使材料性质发生显著变化 .铁电纳米晶体是制备铁电纳米陶瓷和铁电复合材料的基础 ,薄膜材料亦可看作零维纳米材料在二维平面上扩展生长形成的 ,因此铁电纳米晶体结构研究具有重要意义 .对于纯ＰｂＴｉＯ3纳米晶 ,铁电 顺电相变温度随粒径减小而降低 ,并求得了室温下铁电 顺电相变消失、粒子成为顺电体的临界晶粒尺寸[1,2 ].近年来 ,有关Ｌａ改性钛酸铅 (ＰＬＴ)薄膜和纳米粉制备、结构和性质的研究引起了各国学者的重视[3～ 6 ],但对于其微观结构 ,缺乏系统的研究 .我们研究了ＰＬＴ纳米晶的结构和临界晶粒…