Dissociative Chemisorption of an H2（v,j） Molecule on Rigid Ni （100） Surface： Dependence on Surface Topologies and Initial Rovibrational States of the Molecules

The H2(v,j) Ni(100) collision system has been studied to understand the effects of the surface sites and initial rovibrational states of the molecule on molecule-surface interactions, by a quasiclassical molecular dynamic simulation method. Dissociative adsorption of an H2 molecule on the rigid Ni(100) surface is investigated at topologically different three sites of the surface. Interaction between the molecule and Ni surface was described by a London-Eyring-Polani-Sato (LEPS) potential. Dissociative chemisorption probabilities of the H2(v, j) molecule on various sites of the surface are presented as a function of the translation energies between 0.001-1.0eV. The probabilities obtained at each collision site have unique behaviour. At lower collision energies, indirect processes enhance the reactivity, effects of the rotational excitations and impact sites on the reactivity are more pronounced. The results are compared with the available studies. The physical mechanisms underlying the results and quantum effects are discussed.     

Recombination Efficiency in Double-Layer Organic Light-Emitting Devices

We analyse the influence of properties of organic/organic interface (OOI) on the characteristics of recombination efficiency of organic double-layer light-emitting diodes. Based on the disordered hopping theory model, spatial and energetic disorder of hopping states are also discussed for the case of space charge limited currents in hole transmitting layers but injection-limited currents in electron transporting layers. The results show that the recombination efficiency increases firstly and then decreases for different OOI parameters, and there is a maximum value changed with different spatial disorder parameters and energetic disorder scale. Different spatial disorder parameters make carrier mobilities change greatly, and the energetic disorder scale causes various localized state densities. Our calculated results are qualitatively in agreement with the experimental data.     

掺杂两种荧光染料的有机红光电致发光器件

制作了掺杂rubrene和4-(dicyanomethylene)-2-t-butyl-6-(1,1,7,7-tetramethyljulolidyl-9,enyl)-4H-pyran(DCJTB)两种荧光染料的红光有机电致发光器件。N,N’-diphenyl-N,N’-bis(1-naphthyl)-(1,1’-biphenyl)-4,4’-diamine(NPB)和掺杂的Tri-(8-hydroxyquinoline)aluminum(Alq3)分别作为空穴和电子传输层。我们发现掺rubrene和DCJTB的器件性能与只掺DCJTB的器件性能相比有所提高。器件性能的改善是因为掺入的rubrene能够促进从Alq3到DCJTB的能量转移。根据荧光衰减曲线,计算出从Alq3到DCJTB、从Alq3到rubrene以及从rubrene到DCJTB的能量转移速率分别为1.04×109,3.89×109,2.79×109s-1。可以看出能量通过rubrene从Alq3到DCJTB的转移速率是能量直接从Alq3到DCJTB的2.7倍。     

过渡金属表面γ-氨丙基三甲氧基硅烷膜的研究

本文对在过渡金属铁、镍电极表面制备得到的γ-氨丙基三甲氧基硅烷(γ-APS)膜进行了研究。实验中对硅烷膜用X-射线光电子能谱(XPS)、现场表面增强拉曼散射光谱(SERS)和原子力显微镜(AFM)进行了表征。X-射线光电子能谱(XPS)的结果发现存在两个N1s峰,表明γ-APS膜中的氨基有两种存在方式:自由氨基和质子化氨基。实验中还发现现场表面增强拉曼散射光谱(SERS)是研究金属/γ-APS体系中界面层结构非常有效的手段,SERS结果表明硅醇羟基和氨基发生了竞争吸附,且γ-APS分子在外加电位等条件的影响下吸附状态会发生一定变化。原子力显微镜(AFM)的表征结果在微观上显示电极表面的γ-APS膜上形成了一种较规则的微孔结构,这种结构可能与基底的性质有关。     

Electron Holography of Barrier Structures in Co／ZrAlOx／Co Magnetic Tunnel Junctions

We investigate the potential profiles and elemental distribution of barriers in Co/ZrAlOx/Co magnetic tunnel junctions (MTJs) using electron holography (EH) and scanning transmission electron microscopy. The MTJ barriers are introduced by oxidizing a bilayer consisting with a uniform 0.45-nm Al layer and a wedge-shaped Zr layer (0-2 nm). From the scanning transmission electron microscopy, AlOx and ZrOx layers are mixed together, indicating that compact AlOx layer cannot be formed in such a bilayer structure of barriers. The Eli results reveal that there are no sharp interfaces between the barrier and magnetic electrodes, which may be responsible for a smaller tunnelling magnetoresistance compared with the MTJs of Co/AlOx/Co.     

从电子上看康普顿效应

在康普顿效应中，散射光子与入射光子的频率不同，但在电子静止的参考系，可以证明光子的频率在碰撞前后相同。     

二氟甲烷分子3a1和2b2轨道的电子动量谱

借助电子动量谱学结合量子化学理论和其他方法可以给出轨道电子在整个空间的分布信息,由此给出电子运动的完备描述[1,2 ] .清华大学电子动量谱学实验室近几年已成功地对甲烷[3] 、异丁烷[4 ] 、环戊烷[5] 、二乙酰等[6 ] 分子的轨道电子动量分布进行了测量.我们利用第二代电子动量谱仪首次对CH2 F2 分子3a1和2b2 轨道的电子动量谱进行测量,并与理论计算结果作了比较.同时还计算了坐标空间和动量空间中电子在x - y平面的密度分布.电子动量谱学最基本的过程是(e ,2e)反应,即电子与靶粒子碰撞而发生的电离过程.而对于(e ,2e)反应,含有大量信…     

TiN和Ti1-xSixNy薄膜的微观结构分析

使用x射线衍射(XRD)、x射线光电子谱(XPS)、高分辨透射电子显微镜(HRTEM)和原子力显微镜(AFM)多种观测手段分析了TiN薄膜和Ti1-xSixNy纳米复合薄膜的微观结构.实验分析证明Ti1-xSixNy薄膜是由直径为3-5nm的纳米晶TiN和非晶Si3N4相构成,并且Ti1-xSixNy薄膜的表面粗糙度小于相同条件下制备的TiN薄膜,在Ti1-xSixNy薄膜体系的自由能中引入界面能的概念,在此基础上分析了体系中TiN晶粒的取向问题.     

新型超导材料MgCNi3的电子结构与超导电性研究

用MS-Xα方法研究了非氧化物超导材料MgCNi3的电子结构.研究结果显示,态密度分布曲线的主峰靠近Fermi面,主要来自于Ni的d电子的贡献.用T(T=Co,Mn,Cu)替代MgCNi3中的部分Ni形成化合物MgCNi2T,替代使Ni的价电子数减小,价态发生变化,Fermi面处态密度N(EF)减小.计算结果表明:无论是电子掺杂(Cu)还是空穴掺杂(Co,Mn),MgCNi3的超导电性都被抑制;Mn掺杂比Co掺杂更快地抑制超导电性,Co是作为空穴掺杂而不是作为磁性杂质掺杂去抑制超导.     

新型二硫纶·菲咯啉-5，6-二酮合铜(Ⅱ)配合物的磁性研究

报道了新合成的二氰基二硫纶·菲咯啉-5，6-二酮合铜(Ⅱ)配合物CuLL′(L=mnt^2-, 1,2-dicyano-1,2-ethylenedithiolate; L′=phen-5，6-dione, 1,10-phenanthroline-5,6-dione)的变温磁化率和电子顺磁共振波谱表征结果. 发现微晶粉体型的标题配合物CuLL′具有一定的顺磁性，形成四配位的近似于方形的结构. 探讨了这种配合物磁学特性与结构的关系.