氮、硅掺杂对煤基碳纳米管电子性质和杨氏模量的影响研究

近年来以煤为原料制备获得碳纳米管已经在实验室中得以实现,这开拓了碳纳米管低成本制备的途径。然而,煤基碳纳米管中氮、硅等原子掺杂对于碳管结构和功能性质影响的研究仍然相对较少。本研究使用基于第一性原理的自洽场晶体轨道法对硅、氮原子掺杂的(6,6)碳管进行研究。探讨硅、氮原子掺杂对碳纳米管电子性质和杨氏模量的影响。研究发现,氮原子和硅原子取代掺杂缺陷的形成在能量上是不利的,尤其对于硅掺杂。能带结构的计算表明,氮掺杂碳管显示金属导电性,而硅掺杂碳管发生了金属/半导体性质的转变,为半导体。杨氏模量的结果暗示,氮掺杂可以增强煤基碳管的力学性能。     

线型聚(N-杂环化)硅烷体系的电子结构与光谱性质的比较研究

用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)对线型(N-杂环化)硅烷低聚体系与简单聚硅烷的电子结构和吸收光谱性质进行了比较研究。对各体系的基态分子结构在B3LYP/6-31G**水平上进行了全优化,讨论了电荷分布和前线分子轨道性质。在获得基态稳定构型的基础上,应用含时密度泛函理论计算了电子吸收光谱的性质。计算结果显示,当主链硅原子被氮杂环环化后,由于空间位阻作用使相邻硅硅键明显伸长,使主链结构变得松散。但同时改善了分子主链的电子离域范围,增强了分子结构的可塑性。随着氮杂环数目的增加,低聚硅烷的电子吸收光谱发生明显的红移。氮杂环的引入对聚硅烷的最大吸收光谱带影响非常大。     

C掺杂锐钛矿TiO2的第一性原理研究

基于第一性原理的平面波超软赝势方法,本文研究了C分别代替Ti和O原子位置掺杂的锐钛矿TiO2的晶体结构,电子结构以及光学性质.结果表明,C在掺杂体系中的存在状态与掺杂位置密切相关;掺杂后引起晶格参数,键长等变化,导致晶体中结构单元偶极矩增大,从而可以改善光催化性能.C掺入后由于C 2p态与O 2p和Ti3d态发生杂化,...     

Ni掺杂锐钛矿型TiO2的第一性原理研究

采用基于密度泛函理论(DFT)的平面波超软赝势(PWPP)方法,对Ni掺杂前后锐钛矿型TiO_2的超晶胞体系进行了几何结构优化,从理论上给出了掺杂体系的晶格参数。模拟计算了Ni掺杂对锐钛矿型TiO_2的电子结构和光学性质的影响,得到了掺杂前后的能带结构、电子态密度分布、光吸收系数,分析了掺杂前后电子结构和光学性质的变化。结果表明:Ni掺杂锐钛矿型TiO_2后,在价带和导带之间出现了主要由O-2p和Ni-3d共同作用而产生的杂质能级,导致禁带宽度变窄;可见光区吸收系数增大,拓宽了光相应范围。这些计算结果很好地解释了Ni掺杂锐钛矿型TiO_2在可见光下具有良好的光催化性能的内在原因。由实验结果知:Ni掺杂锐钛矿TiO_2相应可见光的范围变宽。由此说明,计算结果与实验结果一致。     

Ba(Ti_(1-x)Sn_x)O_3电子结构和光学特性的第一性原理研究

采用基于密度泛函理论的第一性原理平面波赝势方法研究了Ba(Ti1-x Snx)O3在不同Sn掺杂量情况下的电子能带结构、态密度和光学性质。计算结果表明,随着Sn掺杂量的增加,Ba(Ti1-x Snx)O3的带隙变大,在导带底部和价带顶部Ti—O键占据主要位置,但Ba—O键被进一步减弱,介电常数变小,降低了Ba(Ti1-x Snx)O3的绝缘性能,反射率有了很大变化,折射率也在降低,使得Ba(Ti1-x Snx)O3在制作光学元器件时可使用的范围更广。     

典型三环杂环化合物电子结构和性质的DFT研究

采用杂化的DFT理论,研究了6种典型三环稠杂环化合物的几何结构、电子密度拓朴结构、NICS以及HOMO-LUMO能级差、电子亲和势和电离能等性质。研究表明,6种三环化合物均为平面结构,分子体系中所有化学键都具有π键特征,环平面上存在较强的共轭作用。这6种化合物具有较小的HOMO-LUMO能级分离值(2.22 eV～3.71 eV),较大的电子亲和势和较大的电离能。因此,在导电聚合物分子设计中,三环杂环化合物可作为良好的电子受体引入共轭聚合物分子。三环杂环化合物结构单元的引入将有利于加强体系π电子的离域,降低聚合物的能隙和增加聚合物体系还原掺杂态的稳定性。     

N掺杂TiO_2的催化活性与电子结构关系探究

以钛酸四丁酯和三乙醇胺为主要原料,采用钛溶胶水热合成方法,制备氮掺杂锐钛矿型纳米TiO2.利用XRD、DRS对其进行表征,以甲基橙为目标物,研究产物的光降解活性.实验结果表明,N掺杂造成了 TiO2的晶格缺陷,禁带宽度减小,光响应范围红移,光催化活性增强.从第一性原理出发,结合密度泛函理论计算,探讨N掺杂.TiO2的电子结构,发现其能带结构中出现了杂质能级,这可以很好地解释N掺杂TiO2光响应波长范围红移和光降解效果优于P25的实验观测结果.     

二环非经典噻吩电子结构和性质的DFT理论研究

采用杂化的DFT理论,研究7种二环非经典噻吩电子密度拓朴结构、芳香性以及HOMO-LUMO能级差(△EL-H)、电子亲和势(EA)和电离能(IP)等电子性质.7种化合物都为平面构型,分子体系中所有化学键都具有π键特征,环平面上有较强的共轭作用,具有比单环化合物小得多的HOMO-LUMO能级差.7种化合物中,TT、BT和TPZ的EA相对较大,有较强的束缚电子的能力.TTh、TF、TP和BTh的EA为负值,束缚电子能力较弱,还原态不稳定,但其IP相对较小.因此,在低能隙导电聚合物的分子设计中,TT、BT和TPZ可作为电子受体,而TTh、TF、TP和BTh可作为电子供体.     

C180异构体分子的半经验量子化学分析

为了研究碳富勒烯异构体的电子结构、稳定性与物理化学特性,本文采用AM1半经验量子力学方法,计算了线形3C60聚合体,三角形3cm聚合体、以及C180富勒烯等三种C180分子的几何构型、电子结构、分子能量以及疏水常数、极化率、折射率与偶极矩,然后,根据计算结果,分析了三种C180异构体分子的化学稳定性与物理化学特性。研究结果表明,三种分子的形成均为吸热,线形3C60聚合体、三角形3C60聚合体的稳定性相当,而C180富勒烯分子具有较好的稳定性。     

Nb、Al共掺杂MoSi2弹性性质的第一性原理计算

Mo S2i是一种半金属化合物,有比较好的热传导性和导电性,一直作为一种耐高温合金被广泛使用。本文针对Nb和Al共掺杂Mo S2i后Mo S2i的弹性常数、导电性能、热传导性以及Mo S2i电子结构会发生的不同变化的情况,对Nb和Al共掺杂Mo S2i弹性性质的第一性原理计算做了具体相关探究。     

European Community policy and the market

Abstract This paper starts with some reflections on the policy considerations and priorities which are shaping European Commission (EC) research programmes. Then it attempts to position the current projects which seek to capitalise on information and communications technologies for learning in relation to these priorities and the apparent realities of the marketplace. It concludes that while there are grounds to be optimistic about the contribution EC programmes can make to the efficiency and standard of education and training, they are still too technology driven.     

一种自适应子融合集成多分类器方法

融合集成方法已经广泛应用在模式识别领域,然而一些基分类器实时性能稳定性较差,导致多分类器融合性能差,针对上述问题本文提出了一种新的基于多分类器的子融合集成分类器系统。该方法考虑在度量层融合层次之上通过对各类基多分类器进行动态选择,票数最多的类别作为融合系统中对特征向量识别的类别,构成一种新的自适应子融合集成分类器方法。实验表明,该方法比传统的分类器以及分类融合方法识别准确率明显更高,具有更好的鲁棒性。     

Explanation and prediction: an architecture for default and abductive reasoning

Although there are many arguments that logic is an appropriate tool for artificial intelligence, there has been a perceived problem with the monotonicity of classical logic. This paper elaborates on the idea that reasoning should be viewed as theory formation where logic tells us the consequences of our assumptions. The two activities of predicting what is expected to be true and explaining observations are considered in a simple theory formation framework. Properties of each activity are discussed, along with a number of proposals as to what should be predicted or accepted as reasonable explanations. An architecture is proposed to combine explanation and prediction into one coherent framework. Algorithms used to implement the system as well as examples from a running implementation are given.     

Three Process Perspectives: Organizations, Teams, and People

This paper provides the author's personal views and perspectives on software process improvement. Starting with his first work on technology assessment in IBM over 20 years ago, Watts Humphrey describes the process improvement work he has been directly involved in. This includes the development of the early process assessment methods, the original design of the CMM, and the introduction of the Personal Software Process (PSP)^SM and Team Software Process (TSP){^SM}. In addition to describing the original motivation for this work, the author also reviews many of the problems he and his associates encountered and why they solved them the way they did. He also comments on the outstanding issues and likely directions for future work. Finally, this work has built on the experiences and contributions of many people. Mr. Humphrey only describes work that he was personally involved in and he names many of the key contributors. However, so many people have been involved in this work that a full list of the important participants would be impractical.     

基于复小波噪声方差显著修正的SAR图像去噪

提出了一种基于复小波域统计建模与噪声方差估计显著性修正相结合的合成孔径雷达(Synthetic Aperture Radar,SAR)图像斑点噪声滤波方法。该方法首先通过对数变换将乘性噪声模型转化为加性噪声模型,然后对变换后的图像进行双树复小波变换(Dualtree Complex Wavelet Transform,DCWT),并对复数小波系数的统计分布进行建模。在此先验分布的基础上,通过运用贝叶斯估计方法从含噪系数中恢复原始系数,达到滤除噪声的目的。实验结果表明该方法在去除噪声的同时保留了图像的细节信息,取得了很好的降噪效果。     

How do children do mathematics with LOGO?

Abstract  This paper considers some results of a study designed to investigate the kinds of mathematical activity undertaken by children (aged between 8 and 11) as they learned to program in LOGO. A model of learning modes is proposed, which attempts to describe the ways in which children used and acquired understanding of the programming/mathematical concepts involved. The remainder of the paper is concerned with discussing the validity and limitations of the model, and its implications for further research and curriculum development.     

Editorial: Special issue on recent advances in hybrid control theory and applications

正The demands of a rapidly advancing technology for faster and more accurate controllers have always had a strong influence on the progress of automatic control theory.In recent years control problems have been arising with increasing frequency in widely different areas,which cannot be addressed using conventional control techniques.The principal reason for this is the fact that a highly competitive economy is forcing systems to operate in regimes where     

Information for Authors

正Aim The Journals of Zhejiang University-SCIENCE(A/B/C)areedited by the international board of distinguished Chinese andforeign scientists,and are aimed to present the latest devel-opments and achievements in scientific research in China andoverseas to the world’s scientific circles,especially to stimulateand promote academic exchange between Chinese and for-eign scientists everywhere.     

Enhancing a leaf radiative transfer model to estimate concentrations and in vivo specific absorption coefficients of total carotenoids and chlorophylls a and b from single-needle reflectance and transmittance

The relative concentrations of different pigments within a leaf have significant physiological and spectral consequences. Photosynthesis, light use efficiency, mass and energy exchange, and stress response are dependent on relationships among an ensemble of pigments. This ensemble also determines the visible characteristics of a leaf, which can be measured remotely and used to quantify leaf biochemistry and structure. But current remote sensing approaches are limited in their ability to resolve individual pigments. This paper focuses on the incorporation of three pigments—chlorophyll a, chlorophyll b, and total carotenoids—into the LIBERTY leaf radiative transfer model to better understand relationships between leaf biochemical, biophysical, and spectral properties.Pinus ponderosa and Pinus jeffreyi needles were collected from three sites in the California Sierra Nevada. Hemispheric single-leaf visible reflectance and transmittance and concentrations of chlorophylls a and b and total carotenoids of fresh needles were measured. These data were input to the enhanced LIBERTY model to estimate optical and biochemical properties of pine needles. The enhanced model successfully estimated reflectance (RMSE = 0.0255, BIAS = 0.00477, RMS%E = 16.7%), had variable success estimating transmittance (RMSE = 0.0442, BIAS = 0.0294, RMS%E = 181%), and generated very good estimates of carotenoid concentrations (RMSE = 2.48 µg/cm², BIAS = 0.143 µg/cm², RMS%E = 20.4%), good estimates of chlorophyll a concentrations (RMSE = 10.7 µg/cm², BIAS = − 0.992 µg/cm², RMS%E = 21.1%), and fair estimates of chlorophyll b concentrations (RMSE = 7.49 µg/cm², BIAS = − 2.12 µg/cm², RMS%E = 43.7%). Overall root mean squared errors of reflectance, transmittance, and pigment concentration estimates were lower for the three-pigment model than for the single-pigment model. The algorithm to estimate three in vivo specific absorption coefficients is robust, although estimated values are distorted by inconsistencies in model biophysics. The capacity to invert the model from single-leaf reflectance and transmittance was added to the model so it could be coupled with vegetation canopy models to estimate canopy biochemistry from remotely sensed data.     

Mr. Twinn’s bombes

This article discusses the history and design of the special versions of the bombe key-finding machines used by Britain’s Government Code & Cypher School (GC&CS) during World War II to attack the Enigma traffic of the Abwehr (the German military intelligence service). These special bombes were based on the design of their more numerous counterparts used against the traffic of the German armed services, but differed from them in important ways that highlight the adaptability of the British bombe design, and the power and flexibility of the diagonal board. Also discussed are the changes in the Abwehr indicating system that drove the development of these machines, the ingenious ways in which they were used, and some related developments involving the bombes used by the U.S. Navy’s cryptanalytic unit (OP-20-G).