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国家自然科学基金(50971099)

作品数:8 被引量:15H指数:3
相关作者:姜振益刘芳何小庆杨水蛟高爱华更多>>
相关机构:西北大学山西大同大学清华大学更多>>
发文基金:国家自然科学基金国家教育部博士点基金陕西省自然科学基金更多>>
相关领域:理学机械工程更多>>

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8 条 记 录,以下是 1-10
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3-氨基-2,5-二氯苯甲酸振动光谱的密度泛函研究被引量:3
2011年
为了本质地把握3-氨基-2,5-二氯苯甲酸(3A2,5DBA)的振动光谱和结构间的关系,在HF和B3LYP水平上利用6-311G(d,p)基组对3A2,5DBA进行了结构优化和振动频率的计算,得到了3A2,5DBA的结构信息和全部45个简正振动模式。通过与苯甲酸的结构参数以及相关文献数据的对比,发现B3LYP/6-311G(d,p)方法较HF/6-311G(d,p)方法能给出更加合理的结果。考虑到计算模拟分子和实验测量样品间的差异,对计算所得到的频率进行了合理的标度修正。在B3LYP/6-311G(d,p)方法下,对波数小于800cm-1的振动频率,标度因子取1.001 3,而波数大于800 cm-1的标度因子取0.961 3。借助Gaussian View程序包对所计算得到的振动模式进行了高精度指认,对3A2,5DBA的主要官能团及取代基团进行了振动分析。通过和实验测量的FTIR数据的比对,发现经标度修正后的计算结果和实验测量符合的很好。同时结合相关的文献报道,表明所做的振动指认和振动分析是合理的。
杨水蛟高爱华胡尚斌何小庆姜振益储三阳
关键词:振动频率密度泛函理论
第一性原理研究Eu/N共掺杂锐钛矿TiO2光催化剂的电子和光学性质被引量:7
2013年
基于密度泛函理论的第一性原理平面波赝势方法,运用Vasp方法计算了Eu,N掺杂及Eu/N共掺杂锐钛矿TiO2的结构,并分析了其电子及光学性质.通过计算发现有一些Eu的4f态电子在Eu掺杂锐钛矿TiO2的体系的费米能级附近出现杂质能级,并且N掺杂会使得锐钛矿TiO2的禁带宽度减小.对于共掺杂体系而言,Eu/N共掺杂的协同效应能导致锐钛矿TiO2的晶格畸变及禁带宽度减小.与此同时,计算得到的光吸收谱表明Eu/N混合掺杂锐钛矿TiO2展现出了明显的光谱吸收边缘红移.这些计算结果表明Eu/N共掺杂锐钛矿TiO2具有优良的光催化活性.
刘芳姜振益
关键词:共掺杂可见光催化剂
First-principles study of the electronic and optical properties of the (Y,N)-codoped anatase TiO_2 photocatalyst被引量:4
2012年
First-principles plane-wave pseudopotential calculations are performed to study the geometrical structures, for- mation energies, and electronic and optical properties of Y-doped, N-doped, and (Y, N)-codoped Ti02. The calculated results show that Y and N codoping leads to lattice distortion, easier separation of photogenerated electron-hole pairs and band gap narrowing. The optical absorption spectra indicate that an obvious red-shift occurs upon Y and N codoping, which enhances visible-light photocatalytic activity.
林彦明姜振益胡晓云张小东樊君苗慧商毅博
关键词:TIO2CODOPING
直流磁控反应溅射法制备的钒氧化物薄膜及其光谱研究被引量:1
2011年
用直流磁控反应溅射法和不同基底温度下在玻璃底上沉积微纳结构的氧化钒薄膜,通过X射线衍射、电子扫描显微镜、UV-Vis透射、红外和拉曼光谱研究了薄膜的结构特性。在低温下制备的薄膜表现出高的光学透过特性,在基底温度低于200℃下制备的薄膜具有无定形结构,而在基底温度高于200℃时制备的薄膜具有多晶结构。薄膜的光学参数使用经典模型计算,通过测量和拟合透射光谱获得了薄膜的禁带宽度变化规律。
李莉莎崔海宁姜振益
关键词:氧化钒薄膜UV-VIS光谱红外光谱拉曼光谱
Spectral properties of a ■-configuration atom driven by a pair of bichromatic fields
2013年
The absorption spectrum and the incoherent fluorescence spectrum of the lower transition in an E-configuration threelevel atomic system driven by a pair of bichromatic fields is investigated. The transmission of the absorption profile from a multipeaked feature to a single-peak feature is identified. Adjusting the relative phase between the two driving fields, the splitting effects of the spectral peaks occur both in the fluorescence and the absorption spectra. Furthermore, phase modulating can dramatically lead to a great suppression of the amplitudes ofthe whole absorption spectrum. Physically, this effect is attributed to the phase-sensitive nature of the populations and coherence between the atomic states of the system.
金康谢小涛姜振益
Density functional theory study of neutral AlS_n(n=2-9) clusters
2011年
This paper investigates the geometrical structures and relative stabilities of neutral A1Sn (n=2-9) using the density functional theory. Structural optimisation and frequency analysis are performed at the B3LYP/6-311C(d) level. The ground state structures of the A1Sn show that the sulfur atoms prefer not only to evenly distribute on both sides of the aluminum atom but also to form stable structures in AlSn clusters. The structures of pure Sn are fundamentally changed due to the doping of the Al atom. The fragmentation energies and the second-order energy differences are calculated and discussed. Among neutral AlSn (n = 2-9) clusters, AlS4 and AlS6 are the most stable.
李听昕王林王飞陈军姜振益李莉莎
一个基于多分辨分析模型和非线性扩散的图像去噪算法
滤波器算法的研究对于提高图像质量尤为重要。本文首先研究了几种非线性扩散滤波器之间的联系和差别,并分析了它们的不足。为解决非线性扩散去噪技术中边缘停止函数的选择问题,把多分辨分析(MRA)方法引入到非线性扩散去噪的过程。该...
许永峰
关键词:多分辨分析图像去噪
文献传递
Theoretical prediction of ion conductivity in solid state HfO_2
2013年
A theoretical prediction of ion conductivity for solid state HfO2 is carried out in analogy to ZrO2 based on the density functional calculation. Geometric and electronic structures of pure bulks exhibit similarity for the two materials. Negative formation enthalpy and negative vacancy formation energy are found for YSH (yttria-stabilized hafnia) and YSZ (yttria- stabilized zirconia), suggesting the stability of both materials. Low activation energies (below 0.7 eV) of diffusion are found in both materials, and YSH's is a little higher than that of YSZ. In addition, for both HfO2 and ZrO2, the supercells with native oxygen vacancies are also studied. The so-called defect states are observed in the supercells with neutral and +1 charge native vacancy but not in the +2 charge one. It can give an explanation to the relatively lower activation energies of yttria-doped oxides and +2 charge vacancy supercells. A brief discussion is presented to explain the different YSH ion conductivities in the experiment and obtained by us, and we attribute this to the different ion vibrations at different temperatures.
张炜陈文周孙久雨姜振益
First-principles Study of the Martensitic Phase Transformation of TiRh Alloy
<正>Geometric structures and atomic positions were studied with plane wave pseudo-potential method based on den...
司良姜振益
关键词:ALLOYS
文献传递
Structural, elastic, phonon and electronic properties of a MnPd alloy
2012年
The structural, elastic, phonon and electronic properties of a MnPd alloy have been investigated using the first- principles calculation. The calculated lattice constants and electronic structure agree well with the experimental results. The microscopic mechanism of the diffusionless martensitic transition from the paramagnetic B2 (PM-B2) phase to the antiferromagnetic L10 (AFM-L10) phase through the intermediate paramagnetic L10 (PM-L10) phase has been explored theoretically. The obtained negative shear modulus C' - (C11 - C12)/2 of the PM-B2 phase is closely related to the instability of the cubic B2 phase with respect to the tetragonal distortions. The calculated phonon dispersions for the PM-L10 and AFM-L10 phases indicate that they are dynamically stable. However, the AFM-L10 phase is energetically most favorable according to the calculated total energy order, so the PM-L10 -+AFM-L10 transition is caused by the magnetism rather than the electron-phonon interaction. Additionally, the AFM-L10 state is stabilized through the formation of a pseudo gap located at the Fermi level. The calculated results show that the CuAu-I type structure in the collinear antiferromagnetic state is dynamically and mechanically stable, thus is the low temperature phase.
王俊斐陈文周姜振益张小东司良
关键词:ELASTICITY
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