Growth mechanism of liquid Hg/solid β-HgS metal-semiconductor heterostructures

Density functional theory （DFT） was utilized to simulate the reactions occurred in the mixture solution of cysteine and Hg（II） ions with the ratio 〈 2. Simulation result shows that Hg ions will coordinate to cysteine by the thiol groups with the form of S-Hg2 and S-Hg3; and moreover, the content of free Hg ions can only be reduced by these two forms. OH- plays an important role in the growth of β-HgS, because its nucleophilic substitution reaction supplies plenty of Hg-S-Hg radicals, which will be adsorbed onto the surface of liquid mercury ball and form the precursor of 13-HgS（111） plane. Three valent bonds adsorption of Hg-S-Hg radicals onto the surface of Hg ball has more adsorption energy （-32.768 kcal mol-1） than that of two valent bond adsorption （-20.882 kcal - mol-1）. Hg balls will stop growing after completely covered with Hg-S-Hg radicals and their size will be limited. The growth direction of β-HgS is parallel to the ＂repel- ling＂ force, that is [111] direction in β-HgS lattice. The calculated results are in good agreement with the experimental observations, demonstrating that the DFT method can be taken as a very useful tool to interpret the solution reactions that cannot be solved by conventional methods.     

西辽河平原不同玉米品种农艺性状对种植密度的响应

以西辽河平原主推品种郑单958、先玉335、金山27和伟科702为试验材料,研究玉米农艺性状对种植密度的响应.结果表明,随着玉米种植密度增加,4个品种的株高和穗位高均先升后降,在密度9.0万株/hm2时达到最大.株高以先玉335最高,其它3个品种差异不大.穗位高金山27最高,伟科702最低.穗位节节间先玉335最长,其它3个品种相差甚微.各品种茎粗均随种植密度增加而减小.     

Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO2: electronics,optical absorption,and interaction with water

Hydrogenation has been recently developed as an approach to improve the visible-light response of titanium dioxide （TiO2）; however, the effect of hydrogenation on the electronics and optical absorption of anatase TiO2 has been widely debated. In this work, the electronic structures and optical properties of hydrogenated TiO2 and its interaction with water have been studied using the density functional theory plus Hubbard model. A comparison of the effect of hydrogenation and introduction of oxygen vacancies （OVs） to TiO2 is presented. It is found that both hydrogenation and OVs can promote the absorption of visible light and strengthen the adsorption of water. Compared with OVs, hydrogen incorporation can lead to local distortion and even amorphous structures when it is heavily doped.     

隐写安全性度量模型及其应用

隐写术是一种隐蔽通信手段,安全性和隐藏容量是它的两个基本要求。不同隐写术之间隐藏容量的对比简单直观,而隐写安全性的衡量相对复杂很多,目前尚缺乏有效的度量方法和模型。本文建立图像DCT系数的统计分布模型,基于信息论意义上的隐写系统安全性定义,利用鉴别信息的特性,推导和建立DCT域上的隐写安全性度量。利用此度量对常见空域和DCT域隐写术的安全性进行讨论和分析。     

扩展休克尔理论对碱卤化物电子结构的研究

扩展休克尔方法结合特殊点方案利用自包容子程序，我们表示了一个简单计算方法，把扩展休克尔理论应用到离子晶体。定性解释了中性基态Ｎａ，Ｋ原子的低能ＥＳＤ实验的结果。     

杉木种子园冠幅指数与产量的关系

以冠幅指数为综合指标,分析了杉木种子园冠幅指数的构成状况及与种子产量的关系。在冠幅指数２．５～４．５之间为母树生殖生长的最佳状态,并以平均最佳冠幅指数３．５为控制目标,制订了随树冠高度、半径变化的最适保留密度,可简便、有效、准确地调节种子园密度,为种子园树木生长环境的综合控制提供了新方法。     

H2在镍表面吸附活化作用的量子化学研究

用ＤＦＴ方法对Ｎｉｎ－Ｈ２（ｎ＝１,２）进行高水平的计算,结果发现Ｈ２分子在镍表面是一个Ｈ原子与一个镍原子键合,这各吸附模式既有利于Ｈ２分子的活化也有利于体系的稳定性。     

甲醛自由基及其离子的稳定性

用密度泛函理论B3LYP方法和6-311＋＋G＊＊基函数计算研究甲醛自由基及其离子基态与低激发态的结构与稳定性.结果表明,甲醛自由基双重态和四重态的线性结构不稳定,稳定存在角形CS结构,基态为HCO角形结构,电子态为2A′甲醛自由基离子基态为HCO＋线性结构,电子态为1Σ.     

人体运动心率的实时检测与分析

本文采用信号处理的方法,在对运动心率检测中各种有利条件和不利因素分析的基础上,提出了一种人体运动心率实时检测方法。此法已在我国一些优秀运动队的训练和比赛中运用。     

釜式反应器停留时间分布的测定及其与反应转化率的关系

采用脉冲法测定了蔗糖水解反应在连续搅拌釜式反应器内的停留时间分布,求得了停留时间分布密度函数E(t)、平均停留时间以及模型参数。由E(t)直接计算出的反应转化率与实际测出的转化率相当吻合。这表明,通过停留时间分布密度函数E(t)直接求算反应转化率是可行的。