不稳定晶格的能带计算

由于导电高分子是宽能带体系,紧束缚近似下的Su-Schrieffer-Heeger(缩写为SSH)模型存在一系列问题,需要加以改进才能满意地研究导电高分子的一维晶格的不稳定性。本工作将稳定晶格的Wannier函数方法加以推广,用来计算不稳定晶格的电子能带。数值结果表明,本方法的收敛性很快,取到三近邻时,能带的准确度可优于1％。同时能很精确地确定不稳定性所引起的二聚化。 关键词：     

双齿配位过渡金属化合物化学——Ⅲ.钒的邻巯基苯酚配合物的顺磁谱研究

测定了二个顺磁性化合物(Ph_1P)[V_2(mp)_6](Ⅰ)和(Ph_4P)_2[NaV(mp)_3 (MeCN)(MeOH)](Ⅱ)(H_2mp=邻巯基苯酚,o-HO_1C_6H_4SH)的固态和/或溶液中的顺磁波谱。(Ⅰ)的77K固态谱及(Ⅱ)的室温固态谱均经模拟计算,认为它们的钒原子处在S=l/2的Ⅰ=7/2状态,(Ⅱ)的低温(77K)溶液谱(乙腈)与Ⅱ的固态谱相同,均有特征的八条精细结构,认为非配对电子基本上定域在钒原子的周围。     

Prospective study on observations of γ-ray sources in the Galaxy using the HADAR experiment

The High Altitude Detection of Astronomical Radiation (HADAR) experiment is a refracting terrestrial telescope array based on the atmospheric Cherenkov imaging technique. It focuses the Cherenkov light emitted by extensive air showers through a large aperture water-lens system for observing very-high-energy γ-rays and cosmic rays. With the advantages of a large field-of-view (FOV) and low energy threshold, the HADAR experiment operates in a large-scale sky scanning mode to observe galactic sources. This study presents the prospects of using the HADAR experiment for the sky survey of TeV γ-ray sources from TeVCat and provids a one-year survey of statistical significance. Results from the simulation show that a total of 23 galactic point sources, including five supernova remnant sources and superbubbles, four pulsar wind nebula sources, and 14 unidentified sources, were detected in the HADAR FOV with a significance greater than 5 standard deviations (σ). The statistical significance for the Crab Nebula during one year of operation reached 346.0 σ and the one-year integral sensitivity of HADAR above 1 TeV was ~1.3%–2.4% of the flux from the Crab Nebula.     

HL-2M 装置扫频 ECE 测量系统研制

为了测量 HL-2M 装置中的电子温度剖面分布,研制了一套扫频电子回旋辐射(SECE)系统。该系统 能够测量装置中心纵场大小在 1.4~2.2T 时的等离子体电子温度。采用扫频外差接收的方式,径向空间分辨达到 2.5cm,时间分辨达到 1ms。接收机前端的准光学系统采用两级金属反射镜的配置,系统能够接收的最小极向光 斑的直径为 1.5cm（波数 k_θ<4.2rad·cm^-1）。系统的频带范围覆盖 33~110GHz,采用 VCO 作为本振源,双边带混频 输出中频信号。后端首次采用高性能对数检波器解调中频,能直接对-70dBm 的微弱信号进行检测,输入-输出工 作区间的动态范围达到 45dB 以上。在实验期间,成功测量到了等离子体中电子逃逸以及回旋辐射产生的信号。     

缺陷单层和双层石墨烯的拉曼光谱及其激发光能量色散关系

拉曼光谱作为一种无破坏性、快速且敏锐的测试技术已经成 为表征石墨烯样品和研究其缺陷的最重要的实验手段之一. 本论文用离子注入在单层和双层石墨烯中产生缺陷, 并利用拉曼光谱研究了存在缺陷时单层和双层石墨烯的一阶和二阶拉曼模, 单层石墨烯的D模为双峰结构, 而双层石墨烯的D模具有四峰结构. 同时, 利用四条激光线系统地研究了本征和缺陷单层和双层石墨烯的拉曼峰频率的激发光能量依赖关系, 并基于石墨材料的双共振拉曼散射机理指认了离子注入后样品各拉曼峰的物理根源. 关键词： 石墨烯 缺陷 拉曼光谱 能量色散关系     

非对称Halo异质栅应变Si SOI MOSFET的二维解析模型

为了进一步提高深亚微米SOI (Silicon-On-Insulator) MOSFET (Metal-Oxide Semiconductor Field Effect Transistor) 的电流驱动能力, 抑制短沟道效应和漏致势垒降低效应, 提出了非对称Halo异质栅应变Si SOI MOSFET. 在沟道源端一侧引入高掺杂Halo结构, 栅极由不同功函数的两种材料组成. 考虑新器件结构特点和应变的影响, 修正了平带电压和内建电势. 为新结构器件建立了全耗尽条件下的表面势和阈值电压二维解析模型. 模型详细分析了应变对表面势、表面场强、阈值电压的影响, 考虑了金属栅长度及功函数差变化的影响. 研究结果表明,提出的新器件结构能进一步提高电流驱动能力, 抑制短沟道效应和抑制漏致势垒降低效应, 为新器件物理参数设计提供了重要参考. 关键词： 非对称Halo 异质栅 应变Si 短沟道效应     

甘氨酸色氨酸寡肽链的红外光谱的密度泛函研究

运用密度泛函理论, 在6-31 G(d) 基组水平上对甘氨酸色氨酸交替组成的六种寡肽链结构进行几何优化, 并进行了结合能和振动光谱地分析. 结果表明, 寡肽的生长利于结构的稳定性. 随着肽链的生长, 单一基团的振动存在蓝移或奇偶震荡现象; 同类官能团的耦合振动存在红移现象; 而肽链端部基团的振动频率基本不变. 这些丰富的频移现象和尺寸效应、耦合效应、诱导效应、奇偶效应等因素共同竞争有关. 该结果对应用红外光谱对寡肽链的残基数及长度地测量等工作有指导意义. 关键词： 寡肽链 红外光谱 耦合效应 尺寸效应     

Anisotropic charge transport in flavonoids as organic semiconductors

A quantum mechanical approach has been used to investigate on the potential for using two naturally occurring flavonoids: quercetin and luteolin as candidates for organic semiconductor. Selection of flavonoids enables to evaluate the effects of hydroxyl group structural features. The relationship between molecular packing and charge transport in flavonoids is presented. The calculated results indicate that quercetin should be an ideal candidate as high-performance p-type organic semiconductor material, while luteolin is predicted as n-type organic semiconductor material. The predicted maximum electron mobility value of quercetin is 0.075 cm² V^?1 s^?1, which appears at the orientation angle near 91°/271° of conducting channel on the reference planes b–c. Theoretical investigation of natural semiconductors is helpful for designing higher performance electronic materials used in biochemical and industrial field to replace expensive and rare organic materials.     

High resolution dynamic cardiac MRI using partial separability of spatiotemporal signals with a novel sampling scheme

The partial separability (PS) of spatiotemporal signals has been exploited to accelerate dynamic cardiac MRI by sampling two datasets (training and imaging datasets) without breath-holding or ECG triggering. According to the theory of partially separable functions, the wider the range of spatial frequency components covered by the training dataset, the more accurate the temporal constraint imposed by the PS model. Therefore, it is necessary to develop a new sampling scheme for the PS model in order to cover a wider range of spatial frequency components. In this paper, we propose the use of radial sampling trajectories for collecting the training dataset and Cartesian sampling trajectories for collecting the imaging dataset. In vivo high resolution cardiac MRI experiments demonstrate that the proposed data sampling scheme can significantly improve the image quality. The image quality using the PS model with the proposed sampling scheme is comparable to that of a commercial method using retrospective cardiac gating and breath-holding. The success of this study demonstrates great potential for high-quality, high resolution dynamic cardiac MRI without ECG gating or breath-holding through use of the PS model and the novel data sampling scheme.