Electronic structures of halogen-doped Cu2O based on DFT calculations

In order to construct p–n homojunction of Cu2O-based thin film solar cells that may increase its conversion efficiency, to synthesize n-type Cu2O with high conductivity is extremely crucial, and considered as a challenge in the near future. The doping effects of halogen on electronic structure of Cu2O have been investigated by density function theory calculations in the present work. Halogen dopants form donor levels below the bottom of conduction band through gaining or losing electrons, suggesting that halogen doping could make Cu2O have n-type conductivity. The lattice distortion, the impurity formation energy, the position, and the band width of donor level of Cu2O1 xHx(H = F, Cl, Br, I) increase with the halogen atomic number. Based on the calculated results, chlorine doping is an effective n-type dopant for Cu2O, owing to the lower impurity formation energy and suitable donor level.     

铁铜双核羰基簇合物结构的理论研究

采用密度泛函理论BPW91方法在6-311+G(d)基组水平上, 对FeCu团簇吸附CO过程中可能的几何结构和电子态进行了系统研究. 计算结果表明: FeCu双原子团簇饱和吸附CO分子数是7, 配位过程均为放热反应, 吸附能最大的结构是FeCu(CO)1. 金属原子满足18电子规则,对CO的吸附位置起主要决定作用, 即CO配位由于遵循18电子规律, 即Fe原子上形成Fe(CO)4Cu 之后CO与Cu原子发生配位形成Fe(CO)4Cu(CO)3. 各配合物中 Fe电荷密度最大的结构是Fe(CO)4Cu(CO)1, Cu电荷密度最大的结构Fe(CO)4Cu(CO)3.     

铁钴双核羰基簇合物结构的密度泛函理论研究

采用密度泛函理论BPW91方法在6-311+G(d,p)基组水平上,对Fe_2、Co_2和FeCo团簇吸附CO过程中可能的几何结构和电子态进行了系统研究.结果表明:三种双原子团簇饱和吸附CO分子数分别为9、8、8,吸附的规律各不相同,簇合物的基态均随着吸附CO分子数的增加而减小.吸附过程中金属原子满足18电子规则对CO吸附位置的起主要决定作用,相同的CO数目而言,FeCo的吸附能总体介于Fe_2和Co_2之间.     

Dispersion of dielectric characteristics of polymer structures based on the Cu(II) complex

The results of the study of the dielectric response of thin-layer polymer films based on [Cum-Salpn-1,3] monomers and the H₂mSalpn-1,3 ligand synthesized by electrochemical polymerization are presented. A frequency dispersion of dielectric characteristics that corresponds to the distribution of a set of relaxors is revealed. The role of a metal center, i.e., divalent copper, and the azomethine group during dielectric polarization is discussed.     

Atomic-scale mapping of twins and relevant defective structures in Al20Cu2Mn3 decagonal approximant

Twins or multiple twins occur frequently in the orthorhombic Al₂₀Cu₂Mn₃ approximant of decagonal quasi crystal (DQC). Due to the specific structural units, the twins in the Al₂₀Cu₂Mn₃ approximant usually exhibit the glide-reflection characteristics. Using aberration-corrected transmission electron microscope at the atomic scale, we have observed not only glide-reflection twins but also simple mirror-reflection twins in the Al₂₀Cu₂Mn₃ approximant. The two twinning modes are found to coexist in the present sample. These twins exhibit variant configurations at the twin boundaries where the tessellations of local subunits are imaged at an atomic scale. At the twin boundaries, diversified tiles such as star-like (S), bowtie-shaped and boat-shaped (B) are observed. The diversified tiles stacking with various manners allow the coexistence of the DQC and the approximant. Furthermore, the variants of B and S tiles are also found.     

频率扫描干涉中基于DFT的相位测量

频率扫描干涉可以实现绝对距离测量,其中相位测量至关重要,其精度直接影响干涉测量的最终精度。从信号频域角度出发,提出了一种利用参考信号和测量信号离散傅里叶变换的相位测量方法。在对参考信号和测量信号采样前,分别对它们进行负向过零检测,当信号负向过零时才开始采样。对信号离散傅里叶变换后进行频谱分析,指出在信号采样前进行负向过零检测,可以消除信号频率值的相对偏差。根据理论分析,在LabVIEW中进行了建模仿真。结果表明:该方法具有精度高和抗噪声能力强等优点,在测量距离为10 m时,相位测量平均值与理论值相差2π,相对不确定度仅为0.105%。     

DFT - based study of electronic structures and mechanical properties of LiTaO3: ferroelectric and paraelectric phases

Abstract

By applying ab initio calculation within density functional theory (DFT), we study the structure parameters, electronic band structure, elastic coefficients, polycrystalline elastic properties, anisotropy factors and Debye temperature of ferroelectric and paraelectric phases of LiTaO₃ within the generalised gradient approximation at ambient pressure. The atomic structure in both phases is fully relaxed and the lattice constant, angle and atomic positions are well consistent with experimental values. The computed single-crystal elastic coefficients indicate that mechanical stability of LiTaO₃ in both phases is confirmed using the generalised Born criteria. The shear, bulk and Young’s modulus, Poisson’s ratio, and Vickers hardness were computed according to theoretical elastic constants by Voight–Reuss–Hill method. Several anisotropy factors and indexes are computed to illustrate mechanical anisotropy. Both phases are shown to be weakly anisotropic. The Debye temperature is estimated using the longitude and transverse elastic wave velocity of the ideal polycrystalline LiTaO₃ aggregates. We have found that LiTaO₃ in both phases has an indirect energy band gap. The differences in the electronic structure and density of states for both phases are quite small. Our results indicate that the mechanical and bonding properties of both phases are very similar. The obtained results were compared with the available experimental and theoretical values.     

Neutron channeling in layered Cu/Ti/Cu structures

The phenomenon of neutron channeling in layered structures is considered. Experimental data for the neutron channeling length in layered Cu/Ti/Cu structures obtained in Dubna (Russia) and Grenoble (France) in 2000–2002 are presented. A conclusion about the necessity of further studies of neutron channeling in multilayer structures is drawn.     

Peculiarities of Er3+ photoluminescence in halogen-doped amorphous silica

The spectra and photoluminescence kinetics of Er³⁺ ions embedded in amorphous fluorine- and chlorine-doped silica matrices synthesized by surface-plasma chemical vapor deposition were investigated at 27–300 K. Luminescence was excited with an Ar⁺ laser at a wavelength of 514.5 nm and with a diode laser at a wavelength of 975 nm. Narrow and well-expressed components of Stark sublevels with a small contribution of inhomogeneous broadening intrinsic to Er³⁺ ions in crystalline rather than amorphous matrices were revealed and identified in photoluminescence spectra. The structure of Stark sublevels was well-resolved at low temperatures. The presence of the well-resolved Stark structure in spectra was indicative of stable anion complex formation in Er³⁺ environment presumably associated with halogen incorporation. This environment was formed at a stage of the low-temperature plasma-chemical synthesis and was destroyed at glass fusion.     

基于机器视觉的离散傅里叶变换目标识别方法

提出了一种基于机器视觉与离散傅里叶变换的目标特征识别方法。利用计算机图像技术采集和处理图像信号;利用离散的傅里叶变换对图像数据提取特征,能够更好的辨别数据细节,从而可通过图像的比对来实现目标的识别。该方法在对实际的静止图像进行处理与计算后,能够很好的对图像的细节变化进行识别。     

Point Defects and Their Properties in the Fe20Ni20Cr20Co20Cu20 High-Entropy Alloy

JETP Letters - The characteristics of interstitial atoms and vacancies in the Fe20Ni20Cr20Co20Cu20 high-entropy alloy have been determined by the molecular dynamics and statics methods. The effect...     

Simulation of metastable CL-20 cluster structures

Ensembles of C₆H₆N₁₂O₁₂ (CL-20) clusters with different types of intercluster bonds have been studied theoretically. The stability of such cluster has been investigated and the heights of potential barriers preventing their decomposition or isomerization have been determined by means of quantum-mechanical calculations based on the density functional theory and nonorthogonal tight-binding model. From the analysis of molecular dynamics data and potential energy hypersurface of these metastable configurations, it has been established that dimers and tetramers of CL-20 clusters are characterized by sufficiently high kinetic stability, which suggests the theoretical possibility of creation of high-energy covalent crystals on their basis.     

Elastic Dipoles in Crystal and Glassy Aluminum and High-Entropy Fe20Ni20Cr20Co20Cu20 Alloy

JETP Letters - Molecular dynamics simulation has shown that anisotropic local atomic configurations, which are in essence elastic dipoles, exist in noncrystalline structures of Al and FeNiCrCoCu....     

C1对称C20分子结构与光谱特性的密度泛函方法研究

利用密度泛函方法研究了富勒烯C20分子的结构、光谱和分子轨道分布特性.在B3LYP/6.31G*基组下完成了在C1群对称性下C20分子的几何结构优化,并通过计算得出了C20分子的能态、轨道密度和基振光谱.结果说明C20分子轨道具有明显的离域特性,能隙小于2 ev,具有半导体特性.红外与拉曼光谱分别对应两个强特征峰.     

B_nC_mN_(3-n-m)微团簇结构和红外光谱的DFT研究

基于密度泛函B3LYP/6-311 G(2df)理论,本文对BnCmNl(n m l≤3)团簇进行结构优化和简谐振动频率计算.结果表明,硼碳氮双体团簇BnCmNl(n m l=2)的基态分别为B2(3∑g),BC(4∑-),BN(3∑),C2(1∑g),CN(2∑),N2(1∑g),其键能遵循顺序:N-N>C-N>C-C>B-N>C-B>B-B;三体团簇BnCmNl(n m l=3)的基态中,B2C(C2v,1A1)、C2B(Cs,2A′)、N2B(C2v,2A1)采取环状结构,而BCN(C∞v,1∑)、B2N(D∞h,2∑u)、C2N(D∞h,2∏g)、CN2(D∞h,3∑g)则采取直线结构.分析表明相对强键和芳香环的形成是主导硼碳氮三体团簇同分异构体稳定性的决定因素.在相同的理论水平上,所有基态都给出预测的红外频率和相应的振动强度.     

玉米品种近红外光谱的DFT特征分析方法

提出了一种基于离散傅里叶变换(discrete Fourier transform,DFT)的玉米品种特征分析新方法.实验数据为37个玉米晶种种子的近红外漫反射光谱数据,波段范围为4 000～12 000 cm-1.文中通过对原始数据进行分析,发现扫描频率较高的部分噪声也比较大.文中首先定义了一种类间、类内差异度Qm的...     

Bowl-shaped structures from acylphloroglucinols: an ab initio and DFT study

ABSTRACT

Molecular structures containing bowl-shaped cavities are interesting for purposes such as hosting metal ions or a variety of molecules, including drug molecules. This study considers bowl-shaped structures formed from phloroglucinol (1,3,5-trihydroxybenzene) or acylphloroglucinols (its derivatives containing a COR group) and containing 3 or 4 identical monomeric units. The monomeric units are linked in the same way as in naturally occurring trimeric and tetrameric acylphloroglucinols, i.e. by a methylene bridge and two intermonomer hydrogen bonds. The representativeness of the structures considered is pursued by selecting different R chains. Two conformers were identified for each structure, differing by the orientation of the OH in para to the COR group. Calculations were performed at the HF/6-31G(d,p) and DFT/B3LYP/6-31+G(d,p) levels with fully relaxed geometry, and were complemented by single point MP2/HF/6-31G(d,p) calculations. Corresponding open structures were also calculated for comparison sake. The results indicate the presence of steric stress in trimeric bowl-shaped structures, whereas the geometry of tetrameric bowl-shaped structures is close to one of the local-minima geometries of corresponding open structures and appears free of steric stress.     

Computed structures and energetics of ionic neon clusters using DFT correlation corrections

The structural properties of some of the smaller ionic clusters of neon atoms are examined at the post-Hartree-Fock level using a variety of correlation corrections described within a Density Functional treatment. The results of the calculations, and the physical reliability of the method, are discussed in comparison with earlier theoretical results and with the scanty experimental data. The possible presence of a dimeric ion as the core ionic moiety of all the clusters is indicated by the present treatment which also underlines the weaker binding of the outer “shells” of Ne atoms to the central moiety and the rather marked overall charge localization into the central ionic core of the clusters. Received 30 December 1999 and Received in final form 29 February 2000     

DFT/TDDFT study on the electronic structures and optoelectronic properties of a series of iridium(III) complexes based on quinoline derivatives in OLEDs

The electronic structures and photophysical properties of several heteroleptic iridium(III) complexes Ir(C^∧N)₂(acac) with acetylacetonate (acac) ligand, including 1 [C^∧N = 2‐phenylisoquinoline], 2 [C^∧N = 2‐biphenyl‐4‐yl‐quinoline], 3 [C^∧N = 2‐(fluoren‐2‐yl)‐quinoline], 4 [C^∧N = 2‐dibenzofuran‐3‐yl‐quinoline], 5 [C^∧N = 2‐dibenzothiophen‐3‐yl‐quinoline], and 6 [C^∧N = 2‐phenanthren‐2‐yl‐quinoline], have been investigated by density functional theory (DFT) and time‐dependent DFT. They show a wide color tuning of photoluminescence from orange–red (λ = 601 nm) to saturated red (λ = 685 nm). The calculated absorption and emission properties of complexes 1 and 2 are in good agreement with the available experimental data. Complex 6 has the smallest ionization potentials (IP) value, which is consistent with its highest occupied molecular orbital energy level, and thus its hole injection is easiest. Corresponding to its lowest unoccupied molecular orbital energy level, the assumed complex 5 has the large electron affinities value and enhanced electron injection ability compared to the others. These calculated results show that the assumed complex 3 may possess better charge transfer abilities than others and is the potential candidate for an efficient electrophosphorescent polymer‐based red‐emitting material. Copyright © 2013 John Wiley & Sons, Ltd.     

Cu13±团簇几何和电子结构的密度泛函研究

借助遗传算法结合Gupta原子间相互作用势.本文采用密度泛函理论系统研究了带电Cu₁₃^±团簇的基态与低激发态的几何结构和电子结构,并与中性Cu₁₃团簇的结果进行了对比.计算结果表明:对Cu₁₃ⁿ（n=0,±1）团簇,高对称性几何构型在众多异构中无能量竞争性优势,团簇基态结构皆为非紧致低对称性结构,对Cu₁₃找到一种新的低对称性最低能结构;带电明显影响团簇结构稳定性,带电Cu₁₃^±团簇与中性Cu₁₃团簇的结构稳定性序列显著不同;基态Cu₁₃ⁿ（n=0,±1）团簇具有磁矩最小化效应,而其高对称性结构则有较大磁矩;计算所得Cu₁₃团簇电离能及电子亲和势与实验结果相符.