光子四维量子态隐形传输

多维量子纠缠态比二维纠缠态可加载更多的信息,多维量子系统是量子信息处理中一个很重要的资源.本文采用已实现的光子四维纠缠态,给出了光子四维量子态的张量表达式,并描述了四维量子态隐形传输的一般表示方法;通过讨论光子四维量子态系统的量子通道参数矩阵和测量矩阵的特性,得到实现完全传输和非零概率传输的充要条件.最后,本文给出在多种量子通道下的四维态的量子隐形传态方案,这一过程在张量分析表示下十分清晰明了.     

利用破坏对称性的超导人造原子制备χ型四比特纠缠态

提出了利用在一维传输线共振器中的破坏对称性的超导人造原子来制备χ型四比特纠缠态的方案. 方案中所用到的Δ型三能级人造原子不同于自然的原子, 它可以产生循环跃迁. 经过适当时间的相互作用和简单的操作, 可以得到想要制备的纠缠态. 由于人造原子的激发态和光子态被绝热消除, 所以该方案对于人造原子的自发辐射和传输线共振器的衰减是鲁棒的.     

SiH3+O(3P)反应机理的理论研究

利用abinitio方法对SiH3+O(3P)反应进行了理论研究,在MP2/6-311+G(d,p)水平上优化得到了反应途径上的反应物、中间体、过渡态和产物的几何构型,并在QCISD(T)/6-311+G(d,p)水平上进行单点能计算.计算结果表明,SiH3+O(3P)→IM1→TS3→IM2→TS8→HOSi+H2为主反应通道,其他可能存在的次要产物有HSiOH+H、H2SiO+H和HSiO+H2.HOSi、HSiO和HSiOH(cis)还可能进一步解离生成SiO.另外,计算结果对SiH4+O(3P)反应机理中存在的争议给出了可能的解释,认为Withnall等人在实验中观察到的产物HSiOH、H2SiO和SiO并不是SiH4+O(3P)反应的直接产物,而是来自副反应SiH3+O(3P).     

On Extension of Optimal Entanglement Concentration of GHZ States in Quantum-Dot and Micro-Cavity Coupled System

We extend an optimal entanglement distillation of the triplet Greenberger-Horne-Zeilinger （GHZ） state via entanglement concentrating in the three-partite partially electron-spin-entangled systems. Two entanglement concen- tration protocols are similarly designed in detail with the post-selection in quantum-dot （QD） and micro-cavity coupled systems. The proposed protocol can be repeated several rounds to achieve an optimal success probability with an as- sistance of the ancillary QD, where only the single photon needs to pass through the micro-cavity for each round. It increases the total success probability of the distillation even if the implemented cavity is imperfect in practice during the whole process.     

MOS器件辐照过程和辐照后效应模拟

模拟MOS器件脉冲电离辐射响应和长时间恢复效应.假设隧道电子从硅进入氧化层和界面态的建立是辐射效应的恢复机理.在整个退火恢复期,采用卷积模型并考虑了栅偏置压的效应.模拟结果表明:退火过程所加栅偏压的大小以及隧道电子效应与建立的界面态所占比例的不同影响器件的恢复率.     

Theoretical study on the mechanism for the excited-state double proton transfer process of an asymmetric Schiff base ligand

Excited-state double proton transfer (ESDPT) in the 1-[(2-hydroxy-3-methoxy-benzylidene)-hydrazonomethyl]-naphthalen-2-ol (HYDRAVH₂) ligand was studied by the density functional theory and time-dependent density functional theory method. The analysis of frontier molecular orbitals, infrared spectra, and non-covalent interactions have cross-validated that the asymmetric structure has an influence on the proton transfer, which makes the proton transfer ability of the two hydrogen protons different. The potential energy surfaces in both S₀ and S₁ states were scanned with varying O-H bond lengths. The results of potential energy surface analysis adequately proved that the HYDRAVH₂ can undergo the ESDPT process in the S₁ state and the double proton transfer process is a stepwise proton transfer mechanism. Our work can pave the way towards the design and synthesis of new molecules.     

AlmNin (m+n=2–4)二元合金团簇结构和稳定性的密度泛函研究

在密度泛函理论的B3PW91水平上, 优化计算了AlmNin (m+n=2–4)团簇的几何结构、团簇基态的结合能、最高占据轨道与最低空轨道之间的能级间隙和可能的分离能. 结果表明, 随着团簇尺寸的增加, 能级间隙呈现奇偶振荡规律; Al2Ni2团簇具有最高的结合能, 易分离成Ni原子和Al2Ni团簇; 含Al的合金团簇最易先分离出一个Al原子, 而含Ni的合金团簇没有这种趋势.     

WO_3(001)表面活性氧物种的理论研究

采用第一性原理结合周期性平板模型的方法,对O_2在完整和缺陷WO_3(001)表面的吸附行为进行了研究.结果表明:WO_3(001)完整表面上吸附态的O_2不易成为表面氧化反应的活性氧物种,当吸附质与表面作用时,将优先与表面晶格氧(O_t)成键,进而形成表面缺陷态,体系呈现金属性,电导率增大.比较O_2在缺陷表面上各吸附构型的吸附能发现,O_2的吸附倾向于发生在缺陷位置(W_v)上,且表现为氧气分子中的两个氧原子均与缺陷位W_v作用,形成新的活性氧物种(O_2~-);吸附后表面被氧化,电导率降低.     

SiN团簇光电子能谱的指认

应用含时密度泛函理论研究了SiN团簇低能激发态的性质.将计算结果与前人已有的计算结果进行了比较，此外还根据计算得到的低能激发能对SiN^-阴离子的光电子能谱进行了理论指认.研究表明，SiN^-阴离子的基态为¹Σ态，而光电子能谱上的X峰和A峰分别对应于¹Σ→²Σ和¹Σ→²Π的跃迁.研究结果还表明，用含时密度泛函的方法来处理激发态的问题是成功的. 关键词： 团簇 光电子能谱 基态 激发态     

Gap states at organic-metal interfaces: A combined spectroscopic and theoretical study

A systematic understanding and controlling of gap states formed at the organic-metal interfaces is a key factor for fabricating functional organic-metal systems, as in case of heterojunctions in semiconductor devices. We report here the characterization of gap states near the Fermi level of metal substrate by metastable atom electron spectroscopy and first-principles density functional calculations. The gap states in organic-metal systems are classified into two types, i.e., chemisorption-induced gap states (CIGSs) and complex-based gap states (CBGSs). CIGSs can be further classified whether the metal wave function tails a short distance into the chemisorbed species with the exponential decay (damping type) or is exposed sufficiently to the chemisorbed species by mixing with the organic orbitals (propagating type). CIGSs observed in alkanethiolate and C₆₀ on Pt(1 1 1) are their typical examples, respectively. As a consequence, alkanethiolate serves as a poor mediator of metal wave function, whereas C₆₀ acts as a good mediator, which is responsible for tunneling mechanism and eventually electric conductivity in the relevant metal-organic-metal junctions. CBGSs are identified in bathocuproine films deposited on K-covered Au, where the K atoms migrate into the film to form an organic-metal complex. The CBGSs are distributed over the multilayer film, in contrast to the case of CIGS. With increasing film thickness, the CBGSs exhibit incommensurate energy shifts with the valence band top of the film, indicating that the Schottky-Mott model breaks down as evaluating charge transport in organic-metal systems.