New mechanism for non-trivial intra-molecular vibrational dynamics

We investigate the time evolution process of one selected (initially prepared by optical pumping) vibrational molecular state S, coupled to all other intra-molecular vibrational states R of the same molecule, and also to its environment Q. Molecular states forming the first reservoir R are characterized by a discrete dense spectrum, whereas the environment reservoir Q states form a continuous spectrum. Assuming the equidistant reservoir R states we find the exact analytical solution of the quantum dynamic equations. S-Q and R-Q couplings yield to spontaneous decay of the S and R states, whereas S-R exchange leads to recurrence cycles and Loschmidt echo at frequencies of S-R transitions and double resonances at the interlevel reservoir R transitions. Due to these couplings the system S time evolution is not reduced to a simple exponential relaxation. We predict various regimes of the system S dynamics, ranging from exponential decay to irregular damped oscillations. Namely, we show that there are possible four dynamic regimes of the evolution: (i) independent of the environment Q exponential decay suppressing backward R - S transitions, (ii) Loschmidt echo regime, (iii) incoherent dynamics with multicomponent Loschmidt echo, when the system state is exchanged its energy with many states of the reservoir, (iv) cycle mixing regime, when long time system dynamics looks as a random-like. We suggest applications of our results for interpretation of femtosecond vibration spectra of large molecules and nano-systems.     

Ab initio study of [001] GaN nanowires

We present the results of a study of structural, electronic, and optical properties of the unpassivated and H-passivated GaN nanowires having diameters in the range of 3.29 to 18.33 Å grown along [001] direction by employing the first-principles pseudopotential method within density functional theory in the local density approximation. Two types of nanowires having hexagonal and triangular cross-sections have been investigated. The binding energy increases with the diameter of the nanowire because of a decrease in the relative number of the unsaturated surface bonds. The binding energies of the triangular cross-sectional nanowires are somewhat smaller than those of the hexagonal cross-sectional nanowires in accordance with the Wulff’s rule except the smallest diameter triangular cross-sectional nanowire, where the binding energy is comparable with the corresponding hexagonal cross-sectional nanowires. The band gap varies rapidly with the diameter of the nanowire in the case of the smaller diameter nanowires, and quite slowly for the larger diameter nanowires. After atomic relaxation, appreciable distortion occurs in the nanowires, where the chains of Ga- and N-atoms are curved in different directions. These distortions are reduced with the diameters of the nanowires. The optical absorption in the GaN nanowires is quite strong in the ultra-violet region but an appreciable absorption is also present in the visible region for the larger diameter nanowires. The present results indicate the possibility of engineering the properties of nanowires by manipulating their diameter and surface structure. The presently predicted smaller diameter GaN nanowire possessing the triangular cross-section should be observable in the experiments.     

滤波器对偏振模色散的补偿

根据耦合非线性薛定谔方程 ,本文研究了偏振模色散如何影响各种码型的频谱 ,分析了滑频滤波器和固定滤波器对偏振模色散的补偿作用。研究结果表明 :偏振模色散对不同码型的频谱影响是不一样的 ,对色散管理孤子的频谱影响最大 ,产生新的频率分量也最多 ,而且每个新频率分量都较强 ,比入射频谱展宽许多 ;滑频滤波器和固定滤波器对偏振模色散都具有补偿作用 ,使最大可传输距离成倍增加 ,两种滤波器对偏振模色散的补偿作用相差较小 ;但是对色散管理孤子系统中的偏振模色散补偿效果最佳。     

PAN浊点萃取-火焰原子吸收光谱法测定水样中的痕量钴

提出了浊点萃取-火焰原子吸收光谱法测定痕量钴的新方法。探讨了溶液pH,试剂浓度等实验条件对浊点萃取及测定灵敏度的影响。在最佳条件下,富集50mL样品溶液,用火焰原子吸收光谱法测定,钴的检出限为0.22μg/L,钴的富集倍率为68倍。方法用于自来水、井水及海水中痕量钴的测定。     

水分子辅助的一碳单元转移机理的密度泛函研究

为验证甘氨酰胺转甲酰基酶 (Glycinamideribonucleotidetransformylase ,GARTfase)催化的一碳单元转移反应是嘌呤“从头合成”过程中一个关键步骤的实验推测 ,用B3LYP方法 ,在 6 31G 基组水平上研究了GARTfase催化反应中水分子辅助的一碳单元转移机理 .该反应一共有两条可能的反应通道 :协同的 (patha)和分步的(pathb) ,计算表明 ,后者具有较低势垒 ,更占优势 .计算结果较好地证实了实验假设 ,并进一步表明 :水分子的参与能够缓解体系的张力 ,更有利于一碳单元转移反应的进行 .     

“最小键级原理”的从头算证实———苯和苯胺类硝基衍生物

感度是爆炸物对外界刺激的敏感程度 ,是火药、炸药和起爆药的基本属性 .在外界撞击作用下炸药发生爆炸的难易程度即该炸药的撞击感度 .感度通常依靠实测 ,从理论上加以判别是人们追求的目标 ,故研究炸药感度与结构的关系一直是该领域的热点 .根据撞击引起热解、热解引起爆炸、撞击感度主要与热解引发步骤相关联等思想 ,我们建议了“最小键级原理 (PSBO)”[1- 4] :对系列结构相似爆炸物 ,其热解引发键键级 (或重叠布居 )越小 ,则撞击感度越大 ;热解引发键键级越大 ,则撞击感度越小 .该判据已在多系列炸药中获得证实和应用[1- 4] .“热解引…     

用点正则变换方法求解双原子分子的双曲型Poschl-Teller势的束缚态

采用在点正则变换下形状不变势的映射方法,给出了将Poschl-Teller Ⅰ势映射至Poschl-Teller Ⅱ势的点正则变换,并从Poschl-TellerI势的束缚态能级和波函数求得了Poschl-Teller Ⅱ势的束缚态能级和波函数.     

Electronic transport properties of bismuth nanobridges through silicon-nitride membranes

The electronic transport through nanostructured bismuth nanobridges has been investigated at low temperatures (T<2 K) and in magnetic fields B up to 8.5 T. The samples show reproducible resistance fluctuations as a function of B, superimposed on a large magnetoresistance of up to 50%. In addition, time-dependent resistance fluctuations in zero magnetic field demonstrate the presence of bistable scatterers in the constriction region of our samples, which are described by two-level systems. Their dynamics are shown to be sensitive to subtle modifications of the static scatterer configuration in their vicinity, which cannot be detected in the sample magnetofingerprint.     

基于空间光调制器的计算全息成像特性

把基于高分辨空间光调制器(SLM)的动态计算全息波面变换系统看作一个相干光学成像系统,分析并推导了该系统的点扩展函数（PSF）,进而研究了SLM像素结构所引起的固有切趾和展宽效应. 通过计算机模拟考察了SLM填充因子和衍射距离对系统分辨率的影响,给出了满足抽样定理所要求的系统的最小衍射距离. 最后提出了一种消除SLM像素结构影响的物波频谱预处理方法. 这一研究为优化系统设计,完善波面变换系统提供了新的途径.     

金属Zr中自间隙子扩散的分子动力学模拟

本文采用分子动力学方法,对HCP结构的金属锆中的自间隙子扩散进行研究。通过检查不同时刻维格纳原胞(Wigner-Seitz cell)中的原子个数的方法得到不同时刻缺陷的位置,应用Rahman-Parrinello应力控制方法计算出了外应力为零时α-Zr的4种不同扩散机制在不同温度下的扩散系数,通过扩散系数随温度变化的关系得到各种扩散机制的势垒。