AlnCum (n=2-6, m=1-3)团簇的几何与电子结构

本文利用密度泛函理论研究了Al_nCu_m(n=2-6,m=1-3)团簇的几何结构、稳定性和电子结构.结合能、解离能以及最高占据轨道(HOMO)和最低未占据轨道(LUMO)之间的能隙的分析表明8和20价电子的Al₂Cu₂和Al₆Cu₂团簇具有较强的稳定性.通过对团簇的分子轨道和能级结构进行分析,结果表明8和20价电子的Al₂Cu₂和Al₆Cu₂团簇的分子轨道与凝胶模型预测的一致,可构成闭合壳层,表现出特别的稳定性.Cu原子定域的3d轨道位于团簇的分子轨道之间,但并未影响团簇分子轨道的分布.     

方波驱动法测定Alq3的电子迁移率

在非正弦波(方波)的驱动下,观察到了OLED中Alq₃的电致发光现象。在高段方波驱动下,Alq₃中的电子向阳极移动;在低段方波驱动下,Alq₃中的电子向阴极移动。当方波的周期是电子穿过Alq₃中所用时间的2倍时,Alq₃中的电致发光现象完全消失。由此,可以计算出Alq₃中的电子迁移率,得到的结果和文献的报道值相吻合。对Alq₃中电子迁移率和厚度的关系进行了研究,从而提出了一种简单易行的计算有机材料的电子迁移率的方法。     

CBP/Alq3有机量子阱结构的光致发光

采用多源有机分子气相沉积系统(OMBD)制备了CBP/Alq₃有机多量子阱结构,利用电化学循环伏安特性和吸收光谱、小角X射线衍射、荧光光谱研究了量子阱的能带、结构和光致发光的特性。电化学循环伏安特性和吸收光谱的测量结果表明,CBP的最低占据分子轨道(LUMO)与最高占据分子轨道(HOMO)的位置分别为-2.74,-6.00eV,Alq₃的LUMO与HOMO的位置分别为-3.10,-5.80eV,所以CBP/Alq₃有机量子阱为Ⅰ型量子阱结构。小角X衍射测量显示,在小角的位置(2θ的范围在0°～3°)观察到了对应于量子阱结构的多级布拉格衍射峰,表明多层量子阱结构是有序的层状结构,界面比较完整,界面质量比较好。荧光光谱的研究结果表明,Ⅰ型量子阱结构可以有效地把能量从垒层传递给阱层,从而增强了阱层材料的发光。阱层的厚度对发光峰的位置影响很大,随阱层厚度减小,阱层材料的发光峰出现蓝移现象。并对引起发光峰蓝移的原因进行了讨论。     

Sr/Si界面沉积SrTiO3初始生长阶段的扫描遂道显微术研究

本文工作利用脉冲激光沉积术(PLD)和超高真空扫描隧道显微术(UHV-STM),研究了在Sr/Si(001)-(2×1)衬底表面上真空室温沉积几个单层SrTiO₃薄膜的初始生长过程.经660 ℃退火处理后,Sr/Si衬底表面上形成了纳米岛状结构.经分析,这些纳米小岛为C49-TiSi₂和 C54-TiSi₂.实验结果表明,在没有氧气的情况下退火,Sr/Si界面无法有效阻止SrTiO₃薄膜与Si衬底之间的相互作用. 关键词： 脉冲激光沉积术(PLD) 扫描隧道显微镜(STM) 3')" href="#">SrTiO₃ 2')" href="#">C54-TiSi₂     

Si3N4/Si表面Si生长过程的扫描隧道显微镜研究

利用原位扫描隧道显微镜和低能电子衍射分析了Si的纳米颗粒在Si₃N₄/Si(111)和Si₃N₄/Si(100)表面生长过程的结构演变.在生长早期T为350—1075K范围内,Si在两种衬底表面上都形成高密度的三维纳米团簇,这些团簇的大小均在几个纳米范围内,并且在高温退火时保持相当稳定的形状而不相互融合.当生长继续时,Si的晶体小面开始显现.在晶态的Si₃N₄(0001)/S 关键词： 氮化硅 扫描隧道显微镜 纳米颗粒     

MgF2与Alq3(八羟基喹啉)反应的高分辨电子能量损失谱研究

介绍了用高分辨电子能量损失谱(HREELS)研究MgF₂与Alq₃(八羟基 喹啉)的反应.结果表明无论MgF₂蒸镀到Alq₃上或Alq₃蒸镀到MgF_{2上，MgF2与Alq3均发生了相同的反应.在反应中，对应于Alq3分子非平面苯环弯曲振动的能量损失峰位置发生了移 动.HREELS的研究结果表明从MgF2中的Mg与Alq3中的Al,O和N相互作用，Mg 的位置处于Alq3分子的平面外. 关键词： 2}')" href="#">MgF₂ 八羟基喹啉 高分辨电子能量损失谱     

含咔唑取代基喹啉铝衍生物的发光性能：一种潜在的多功能荧光传感材料

研究了一种含咔唑取代基喹啉铝(Alq₃)衍生物的发光性能。首先，研究了溶剂对其发光性能的影响。研究发现，在不同溶剂体系中，Alq₃衍生物在发光过程中均存在不同程度的能量传递；但是，溶剂影响Alq₃衍生物的空间结构和电子结构，进而影响能量传递效率，导致激发光谱、发射光谱、荧光效率和荧光寿命均不相同。其中，甲苯起到能量传递桥梁的作用；而DMF在一定程度上阻碍能量传递。与DMF结构类似的DMA作为电子给体加入到Alq₃衍生物溶液中，也起到了类似作用。另外，研究不同金属离子对Alq₃衍生物发光性能的影响发现，Fe3+和Cu2+可引起Alq₃衍生物的荧光猝灭，表明该Alq₃衍生物可以作为多功能荧光传感材料。     

外电场下STM钨针尖电子结构的理论研究

采用离散变分局域密度泛函方法，研究了外电场对钨(111)面针尖电子结构的影响.详细计算和分析了在不同偏压和距离条件下，钨针尖的隧道激活轨道和电荷分布.研究结果表明：隧道激活轨道中针尖原子的成分对外偏压的极性、大小以及针尖与样品之间的距离都较敏感.与过去理论计算结果不同，钨针尖原子的5d_z²轨道对隧道激活轨道有一定贡献，但并不是最主要的.在加正偏压时对隧道激活轨道贡献最大的为5d_xz和5d_yz轨道，而在加负偏压时则为包括 关键词：     

利用扫描隧道谱(STS)对石墨单晶表面局域电子态的研究

利用ＳＴＳ测量并结合扫描隧道显微镜（ＳＴＭ）扫描图象，给出一组沿石墨单晶表面原子分辨的ＳＴＭ图象上某一线段各点处的扫描隧道谱．ｄ（lｎI）／ｄ（lｎＶ）～ｅＶ由测量谱给出的样品表面Ｅ_Ｆ附近局域态密度分布与由体能带结构计算得到的结果在一定程度上相符合，将各条曲线中Ｅ_Ｆ附近的态密度峰能量对相应的空间位置作图，给出石墨表面E_F附近能态密度在测量区域内实空间的变化。通过对表面不等价Ａ，Ｂ类原子处局域电子结构的分析并利用简单模型进行计算，给出了与实验 关键词：     

Sr/Si(100)表面TiSi2纳米岛的扫描隧道显微镜研究

为了解半导体衬底与氧化物之间存在的相互作用,以及量子尺寸效应对不同再构体的影响,制备了1—2个原子层厚的TiSi₂/Si(100)纳米岛,并使用扫描隧道显微镜(STM)表征手段详细地研究了TiSi₂ /Si(100)纳米岛的电子和几何特性. 结果发现:这些纳米岛表面显示出明显的金属性;其空态STM图像具有典型的偏压依赖性:在高偏压下STM 图像由三聚物形成的单胞构成,并在低偏压下STM 图像显示为密堆积的图案,这些不同的图案反映出不同能量位的态密度有明显差异. 关键词： 2纳米岛')" href="#">TiSi₂纳米岛 Sr/Si(100)表面 扫描隧道显微镜     

In-situ optical spectroscopy and electronic properties of pyrrole sub-monolayers on Ga-rich GaAs(001)

We report on the characterization of sub-monolayers of pyrrole adsorbed on Ga-rich GaAs(001) surfaces. The interfaces were characterized by scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS) and reflectance anisotropy spectroscopy (RAS) in a spectral range between 1.5 and 8 eV. The adsorption of pyrrole on Ga-rich GaAs(001) modifies the RAS spectrum of the clean GaAs surface significantly at the surface transitions at 2.2 and 3.5 eV indicating a chemisorption of the molecules. By the help of transients at these surface transitions during the adsorption process, we were able to prepare different molecular coverages from a sub-monolayer up to a complete molecular layer. The different coverages of pyrrole were imaged by STM and electronically characterized by STS. The measurements reveal that the adsorbed molecules electronically insulate the surface and indicate the formation of new interface states around −3.5 and +4.2 eV. The RAS measurements in the UV region show new anisotropies in the spectral range of the optical transitions of the adsorbed pyrrole molecules. Our measurements demonstrate the potential of optical and electronic spectroscopy methods for the characterization of atomically thin molecular layers on semiconductor surfaces allowing a direct access to the properties of single adsorbed molecules.     

Isophorone derivative as red dopant for organic electroluminescent devices

The donor–acceptor functionalized molecule, bis(4-(2-(3,3-dicyanomethylene-5,5-dimethyl-1-cyclohexylidene)vinyl)phenyl)(1-naphthyl)amine (DPN-4CN), with symmetrical structure, was investigated for its application in optoelectronic devices. Red organic light-emitting diodes (OLEDs) were fabricated by doping DPN-4CN in tris(8-hydroxyquinolino) aluminum (Alq₃) as red emitters, with a structure of ITO/NPB/Alq₃:DPN-4CN/BCP/Alq₃/LiF/Al. The device with a doping concentration of 2.5 wt% showed pure red emission with λ_max at 654 nm and CIE coordinates of (0.62, 0.36), a high brightness of 5080 cd m⁻² at a driving voltage of 12 V, a current efficiency of 2.14 cd A⁻¹ and an external quantum efficiency of 1.07% at a current density of 20 mA cm⁻². The current efficiencies and CIE coordinates of the device were almost constant over a current density from 1 to 200 mA cm⁻².     

Investigation of the Shockley surface state on clean and air-exposed Au (1 1 1)

Scanning tunneling microscopy (STM) and spectroscopy (STS) carried out in vacuum and air were used to study the electronic structure of the Au (1 1 1) surface in the range of 0.0-0.7 eV below the Fermi level. The STS experiment carried out in UHV showed the existence of the Shockley surface state (SS) located 0.48 eV below the Fermi level. STS carried out in air showed strong local maximum located 0.35 eV below the Fermi level. This maximum was ascribed to the SS shifted toward lower energy due to carbon and oxygen overlayer. To confirm that the SS could exist on the sample exposed to air we did ultraviolet photoemission spectroscopy (UPS) experiment on air-treated and clean Au (1 1 1). Our results suggest that the SS position initially measured at 0.38 eV below the Fermi level was shifted to 0.27 eV after air treatment. Additionally, the level of contamination was measured using X-ray photoelectron spectroscopy (XPS).     

Scanning tunneling microscopy and spectroscopy investigations of copper phthalocyanine adsorbed on Al2O3/Ni3Al(1 1 1)

Low temperature scanning tunneling microscopy (LT-STM) and scanning tunneling spectroscopy (STS) have been used to investigate adsorbed copper phthalocyanine (C₃₂H₁₆N₈Cu) molecules on an ordered ultrathin Al₂O₃ film on the Ni₃Al(1 1 1) surface as a function of coverage and annealing temperature. For sub-monolayer coverage and a deposition temperature of 140 K two different planar molecular adsorption configurations rotated by 30° with respect to each other were observed with submolecular resolution in the STM images. The template effect of the underlying oxide film on the CuPc orientation, however, is only weak and negligible at higher coverages. For θ_CuPc ≈ 1 ML, before completion of the first layer, the growth of a second layer was already observed. The measured spacing of 3.5 Å between first and second layer corresponds to the distance between the layers in the α-modification of crystalline CuPc. The molecules deposited at 140 K are thermally stable upon prolonged annealing to temperatures up to 250 K. By the use of STS the lowest unoccupied molecular orbital (LUMO) of the adsorbed copper phthalocyanine molecules has been identified at an energy of 1.2 eV above E_F. The lateral distribution of the electronic states of the CuPc has been analyzed and mapped by STS.     

First-principles theory of scanning tunneling microscopy

Scanning tunneling microscopy/spectroscopy (STM/STS), which has been so epoch-making in surface science experiments introduced many challenging problems also to the theory of condensed matter physics. Recent progress in theories of STM/STS contributed to revealing the relation between the atomic structure of the tip and the STM/STS data, and to clarify various strange phenomena observed. The present article reviews various important issues of the fundamentals of STM/STS from theoretical view points.

After surveying the so far presented theoretical approaches, the first-principles simulation method based on the microscopic electronic state of both the sample surface and the tip is introduced. Several examples of the simulation such as graphite and Si surfaces, are described. Some novel phenomena of the microscopic tunnel system of STM such as the negative differential resistance in STS and single electron tunneling through fine supported particles are also discussed, as well as the many-body effect or electron-phonon coupling effect on STM/STS.     

Spatially mapping the spectral density of a single C60 molecule

We have used scanning tunneling spectroscopy to spatially map the energy-resolved local density of states of individual C60 molecules on the Ag(100) surface. Spectral maps were obtained for molecular states derived from the C60 HOMO, LUMO, and LUMO+1 orbitals, revealing new details of the spatially inhomogeneous C60 local electronic structure. Spatial inhomogeneities are explained using ab initio pseudopotential density functional calculations. These calculations emphasize the need for explicitly including the C60-Ag interaction and STM tip trajectory to understand the observed C60 local electronic structure.     

Defects of SiC nanowires studied by STM and STS

For the first time the scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS) are employed to investigate the morphology and the surface electronic structure of the defective silicon carbide nanowires (SiCNWs). The SiCNWs produced via combustion synthesis route are studied. The STS measurements are performed in the current imaging tunneling spectroscopy mode (CITS) that allows us to determine the correlation between STM topography and the local density of electronic states (LDOS) around the bend of an isolated SiCNW. The measurements reveal fluctuations of LDOS in the vicinity of the defect. The local graphitisation and the inhomogeneous concentration of doping impurities (e.g. nitrogen, oxygen) are considered to explain these fluctuations of metallic-like LDOS in the vicinity of the SiCNW's deformation.     

铜箔上生长的六角氮化硼薄膜的扫描隧道显微镜研究

利用扫描隧道显微镜研究了采用化学气相沉积法在铜箔表面生长出的高质量的六角氮化硼薄膜. 大范围的扫描隧道显微镜图像显示出该薄膜具有原子级平整的表面, 而扫描隧道谱则显示, 扫描隧道显微镜图像反映出的是该薄膜样品的隧穿势垒空间分布. 极低偏压的扫描隧道显微镜图像呈现了氮化硼薄膜表面的六角蜂窝周期性原子排列, 而高偏压的扫描隧道显微镜图像则呈现出无序和有序排列区域共存的电子调制图案. 该调制图案并非源于氮化硼薄膜和铜箔衬底的面内晶格失配, 而极有可能来源于两者界面处的氢、硼和/或氮原子在铜箔表面的吸附所导致的隧穿势垒的局域空间分布.     

Mechanisms of reversible conformational transitions in a single molecule

The reversible interconversion between two nonplanar conformations of single Zn(II) Etioporphyrin I molecules adsorbed on a NiAl(110) surface at 13 K was induced by a scanning tunneling microscope (STM). The threshold voltage for the conformational change at negative sample bias depends linearly on the tip-sample distance, suggesting an electrostatic force mechanism. The reverse conversion involves inelastic electron tunneling via a molecular electronic resonance at 1.25 eV. In contrast with the photon-induced conformational changes, an electrically induced mechanism is realized with the STM.     

Charge transfer in the atomic structure of Ge (1 0 5)

The atomic structure and charge transfer on the Ge (1 0 5) surface formed on Si substrates are studied using scanning tunneling microscopy and spectroscopy (STM and STS). The bias-dependent STM images of the whole Ge (1 0 5) facets formed on a Ge “hut” structure on Si (0 0 1) are observed, which are well explained by the recently confirmed structure model. The local surface density of states on the Ge (1 0 5) surface is measured by STS. The localization of the electronic states expected from charge transfer mechanism is observed in the dI/dV spectra. The surface band gap is estimated as 0.8-0.9 eV, which is even wider than the bulk bandgap of Ge, indicating the strong charge transfer effect to make the dangling bonds stable. The shape of normalized tunnel conductance agrees with the theoretical band structure published recently by Hashimoto et al.