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1.
利用超快泵浦探测红外光谱、稳态线性红外光谱和计算化学方法,对过渡金属羰基化合物Mn(CO)5Br和Re(CO)5Br的振动和结构动力学进行了研究. 借助羰基的两个伸缩振动峰(处于低频的A1模式和处于高频的简并E模式)进行了观测. 结果表明,在两个配合物中,A1和E模式振动峰的振动频率位置及频率差都与中心金属原子对羰基的键级和振动力常数的影响相关. 而A1模式比E模式的线宽宽一些,部分由于振动寿命的影响. 此外,从瞬态光谱中获得了振动模式依赖的对角非谐性常数,发现在两个羰基化合物中E模式的非谐性总是较小. 相似文献
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利用密度泛函理论的第一性原理赝势平面波方法,研究过渡金属X(X=Cr、Mn、Fe、Tc、Re)原子掺杂Janus Ga2SSe的磁性、电子性质及光学性质.研究表明:过渡金属掺杂Janus Ga2SSe体系在Chalcogen-rich条件下有着比Ga-rich条件下更好的稳定性.其中Mn掺杂体系形成能在两种条件下皆为最低.本征Ga2SSe是具有2.02 eV带隙的间接带隙半导体,在紫外区域有着很好的光伏吸收能力.与本征Ga2SSe相比,Cr掺杂体系自旋向上通道出现杂质能级,自旋向上与向下通道不对称,呈磁矩为2.797μB铁磁性半金属. Mn掺杂体系在其自旋向上通道产生的杂质能级,呈磁矩为3.645μB的磁性P型半导体. Fe掺杂体系自旋向下通道产生的杂质能级,呈磁矩为3.748μB磁性P型半导体.在Tc与Re掺杂后,带隙皆由间接变直接带隙,呈无磁性的P型半导体.从光学性质来看,各掺杂体系与未掺杂Ga2SSe在介电... 相似文献
3.
V. G. Vlasenko A. T. Shuvaev I. A. Zarubin 《Bulletin of the Russian Academy of Sciences: Physics》2008,72(4):476-482
The electronic structure of M(CO)5Cl metal complexes (M = Mn, Re) has been investigated by X-ray emission spectroscopy. The obtained X-ray emission C Kα, OKα, Cl Kβ1, MnLα, and MnKβ5 spectra for Mn(CO)5Cl and ReLβ5 spectra for Re(CO)5Cl have been interpreted on the basis of the quantum-mechanical calculations by the method of density-functional theory, using the Gaussian-98 program. The investigation of Mn(CO)5Cl and Re(CO)5Cl showed similarity of the electronic structure of both complexes. Only small differences have been revealed in the energy structure and orbital occupancies of the atomic orbitals of the corresponding molecular orbitals; these differences are caused by the difference of the type of metal ions and the molecule geometry. On the basis of the performed quantum-mechanical calculations, theoretical X-ray emission spectra have been constructed, which reproduce well the characteristic features of the corresponding experimental spectra of M(CO)5Cl metal complexes (M = Mn, Re). 相似文献
4.
合成了Er3Fe29-x-yCoxMy化合物(M=Cr, V, Ti, Mn, Ga, Nb )并用x射线衍射和磁测量等手段研究了它们的结构和磁性. 发现Fe基Er3(Fe,M)29化合物结晶成哑铃对Fe-Fe无序替代的Th2Ni17型结构(P63/mmc空间群)而不能形成Nd3(Fe,Ti)29型结构,因此其化学式也可以用Er2-n(Fe,M)17+2n (n=0.2)表示. 当Er3Fe29化合物中部分Fe原子被M原子所取代时,其居里温度均有一定程度的提高. 所有Er3(Fe,M)29化合物在室温均为易面型各向异性. 当Er3(Fe,M)29 (M=Cr, V)中的部分Fe原子被Co原子取代且Co原子数与Fe原子数达到一定比值时,得到一个单斜结构的新相. 磁测量表明Er3Fe19.5Co6V3.5在室温可能为单轴各向异性,在162K出现自旋重取向,其各向异性由易轴型变为易面型. 在5K下于难磁化方向磁化时观察到一个一级磁化过程(FOMP).
关键词:
稀土金属间化合物
晶体结构
磁晶各向异性 相似文献
5.
Zhong-Tao Jiang Stephen M. Thurgate Grant van Riessen Peter Wilkie Chris Creagh 《Journal of Electron Spectroscopy and Related Phenomena》2003,130(1-3):33-41
An effect of disorder broadening (DB) on the Ag M5N45N45 Auger spectra in the random substituted Ag0.5Pd0.5 has been investigated by Auger photoelectron coincidence spectroscopy (APECS). Data were collected for the Ag M5N45N45 Auger line coincident with the Ag 3d5/2 photoelectron line (and its higher and lower binding energy sides). It is shown that the broadening of the Ag M5N45N45 line is directly associated with the presence of disorder broadening of the Ag 3d5/2 photoelectron line. The APECS experiment is used to demonstrate the broadening in a novel way. 相似文献
6.
Indium selenide belongs to layered III–VI semiconductors with highly anisotropic optical and electronic properties. Energy gap of 1.32 eV makes this material very attractive for solar energy conversion. We investigated the influence of 1% 3-d transition metals M=Mn, Fe, Co, Ni, used as dopants, on energy levels of InSe:M in the range 1.4–6.5 eV and especially in the range of energy gap <1.4 eV by means of ellipsometric measurements. It was concluded that at ambient temperature foregoing dopants, all divalent, with 4s2 valent electrons, in the similar way influenced on blue-shift of energy levels in valent zone, but did not influence on the fundamental energy gap. Photoluminescence measurements confirmed blue-shift of the valent zone energy levels and an existence of deep impurity levels. 相似文献
7.
使用相对论和非相对论赝势,在HF和MP2理论水平上研究了重金属混合/掺杂团簇(M2Te)3(M=Au, Ag, Cu) 的几何构型和稳定性.结果显示,团簇存在具有D3h,C2v和C3v对称性的三种稳定异构体,并且各异构体之间能量相差很小.电子相关效应对M-M键长的修正十分显著,而对M-Te键长和Te-M-Te键角的修正非常小.相对论效应使所有键长变短、Te-M-Te键角变大.两种效应都提高振动频率、降低能量,使团簇结构变得更加紧凑,使多聚物趋于更加稳定. 相似文献
8.
Tin-doped compounds of spinel-related M3O4 (M = Fe, Mn, Co) have been studied by 119Sn and 57Fe Mössbauer spectroscopy in the temperature range of 20–600 K. The 119Sn Mössbauer spectra recorded down to 20 K from the non-iron-containing compounds of Co3O4 and Mn3O4 contained only doublets showing no transfer of magnetic properties from cobalt or manganese to the dopant tin ions. In contrast, the tin-doped-(FeCo)3O4 and (FeMn)3O4 gave 119Sn and 57Fe Mössbauer spectra, which showed magnetic hyperfine interactions. The Curie temperature has been estimated for the former sample. 相似文献
9.
Crystal structures,phase relationships,and magnetic phase transitions of R_5M_4 compounds (R = rare earths,M = Si,Ge)
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Our recent studies of the crystal structures, phase transitions, and magnetic properties of intermetallic compounds R5M4 (R = rare earths; M = Si, Ge) are reviewed briefly. First, crystal structures, phase relationships, and magnetic properties of several 5:4 compounds, including Nd5Si4xGex , Pr5Si4xGex, Gd5xLaxGe4,La5Si4, and Gd5Sn4 , are presented. In particular, the canted spin structures as well as the magnetic phase transitions in Pr5Si2Ge2 and Pr 5 Ge 4 investigated by neutron powder diffractions and small-angle neutron scattering are reviewed. Second, the crystal structures and magnetic properties of the most studied compounds Gd5(Si,Ge)4 are summarized. The focus is on the parent compound Gd5Ge4 , which is an amazing material exhibiting magnetic anisotropy, angular dependent spin-flop transition, metastable magnetic response, Griffiths-like phase, thermal effect under pulsed fields, antiferromagnetic and ferromagnetic resonances, pronounced effects of impurities, and high-field induced magnetic transitions. 相似文献
10.
采用基于密度泛函理论的第一性原理方法系统研究了Au与3d过渡元素构成的混合小团簇的结构、稳定性、电子结构及磁性,得到了Au与3d过渡元素构成的混合小团簇的稳定结构.计算结果表明,Au与3d元素可形成大量的低能异构体,特别是有些异构体在结构上极相近,这不同于共价或离子键类型的团簇.与纯过渡金属团簇类似,这类团簇也表现出复杂的磁性.过渡金属元素的磁矩相比体材料而言既有增强的、也有减弱的,与轨道的交换劈裂密切相关.对于基态构型,AuCr2,Au2Cr2关键词:
密度泛函理论
第一性原理方法
团簇
电子结构 相似文献
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本文采用尺寸选择的负离子光电子能谱技术,结合密度泛函理论,对Ta4Cn^-/0(n=0-4)团簇电子结构、成键性质以及稳定性进行了研究.实验测得Ta4Cn-(n=0—4)团簇负离子基态结构的垂直脱附能分别为(1.16±0.08),(1.35±0.08),(1.51±0.08),(1.30±0.08)和(1.86±0.08)eV.中性Ta4Cn(n=0—4)团簇的电子亲和能分别为(1.10±0.08),(1.31±0.08),(1.44±0.08),(1.21±0.08)和(1.80±0.08)eV.研究发现Ta4^-/0团簇为四面体结构,Ta4C1-/0团簇中碳原子覆盖在Ta4四面体的一个面上方,Ta4C2^-/0团簇则是两个碳原子分别覆盖在Ta4四面体中的两个面上方.Ta4C3^-/0团簇是一个缺角立方体结构.Ta4C4^-/0团簇则是近似立方体结构,可以看成是α-TaC面心立方晶体的最小晶胞单元.分子轨道分析结果显示Ta4C3团簇的单电子最高占据轨道主要布居在单个钽原子周围,导致Ta4C3^-团簇的垂直脱附能明显低于其相邻团簇.理论研究显示随着碳原子数目的增加,Ta4Cn^-/0(n=0—4)团簇中的钽-钽金属键逐渐被钽-碳共价键取代,单原子结合能逐渐增加且明显高于Ta4+n^-/0(n=0-4)团簇.中性Ta4C4的单原子结合能高达7.13 eV,这说明钽-碳共价键的形成有利于提高材料的熔点,这与碳化钽作为高温陶瓷材料的特性密切相关. 相似文献
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采用基于密度泛函理论(DFT)的第一性原理赝势平面波方法,对过渡金属V、Cr、Mn 掺杂ZnS的超晶胞体系进行了几何结构优化,计算了晶格常数、电子结构与磁学性质。研究结果表明:掺入V,Cr后,ZnS表现出明显的半金属性,而掺入Mn后,半金属性不明显;掺入过渡金属TM(V,Cr,Mn)后系统产生的磁矩主要有杂质的3d态电子贡献,且磁矩的大小与过渡金属的电子排布有关。 相似文献
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采用基于密度泛函理论(DFT)的第一性原理赝势平面波方法,对过渡金属V、Cr、Mn掺杂ZnS的超晶胞体系进行了几何结构优化,计算了晶格常数、电子结构与磁学性质.研究结果表明:掺入V,Cr后,ZnS表现出明显的半金属性,而掺入Mn后,半金属性不明显;掺入过渡金属TM(V,Cr,Mn)后系统产生的磁矩主要有杂质的3d态电子贡献,且磁矩的大小与过渡金属的电子排布有关. 相似文献
17.
Andréi Zaitsevskii Elena Rykova Nikolai S. Mosyagin Anatoly V. Titov 《Central European Journal of Physics》2006,4(4):448-460
The relativistic effective core potential (RECP) approach combined with the spin-orbit DFT electron correlation treatment
was applied to the study of the bonding of eka-mercury (E112) and mercury with hydrogen and gold atoms. Highly accurate small-core
shape-consistent RECPs derived from Hartree-Fock-Dirac-Breit atomic calculations with Fermi nuclear model were employed. The
accuracy of the DFT correlation treatment was checked by comparing the results in the scalar-relativistic (spin-orbit-free)
limit with those of high level scalar-relativistic correlation calculations within the same RECP model. E112H was predicted
to be slightly more stable than its lighter homologue (HgH). The E112-Au bond energy is expected to be ca. 25–30 % weaker
than that of Hg-Au. The role of correlations and magnetic (spin-dependent) interactions in E112-X and Hg-X (X=H, Au) bonding
is discussed. The present computational procedure can be readily applied to much larger systems and seems to be a promising
tool for simulating E112 adsorption on metal surfaces. 相似文献
18.
The structural and electronic properties of XAs (X = Al, Ga, In) under pressure have been investigated using ab-initio pseudo-potential approach within local density approximation in B3→B1→B2 phases. The values of phase transition pressures show reasonably good agreement with the experimental data and better than others. The B1→B2 phase transition in InAs is not seen. The volume collapse computed from equation of state (EOS) is found to be in good agreement with the experimental values. Under ambient conditions, the energy of B3 phase is lowest as compared to other phases, while at high pressures beyond B1→B2 phase transition, the energy of B2 phase is found to be lower than that of B1 phase showing correct stability of the phases. There is relatively smaller enthalpy associated with B3→B1 transition as compared to B3→B2 transition. The electronic structures have also been computed at different pressures. We have also reported the effect of pressure on energy gap and valence band width. 相似文献
19.
In order to deepen the understanding of the relationship between fundamental properties(including: microstructure and composition) and photocatalytic performance, four bismuthate compounds, including: LiBiO_3, NaBiO_3, KBiO_3, and AgBiO_3, are regarded as research examples in the present work, because they have particular crystal structures and similar compositions. Using density functional theory calculations, their structural, electronic, and optical properties are investigated and compared systematically. First of all, the calculated results of crystal structures and optical properties are in agreement with available published experimental data. Based on the calculated results, it is found that the tunneled or layered micro-structural properties lead to the stronger interaction between bismuth and oxygen, and the weaker interaction between alkaline-earth metal and [BiO_6] octahedron, resulting in the feature of multi-band gaps in the cases of LiBiO_3,NaBiO_3, and KBiO_3. This conclusion is supported by the case of AgBiO_3, in which the feature of multi-band gaps disappears, due to the stronger interaction between the noble metal and [BiO_6] octahedron. These properties have significant advantages in the photocatalytic performance: absorbing low energy photons, rapidly transferring energy carriers. Furthermore, the features of electronic structures of bismuthate compounds are well reflected by the absorption spectra, which could be confirmed by experimental measurements in practice. Combined with the calculated results, it could be considered that the crystal structures and compositions of the photocatalyst determine the electronic structures and optical properties,and subsequently determine the corresponding photocatalytic performance. Thus, a novel Bi-based photocatalyst driven by visible-light could be designed by utilizing specific compositions to form favorable electronic structures or specific micro-structures to form a beneficial channel for energy carriers. 相似文献
20.
The first principle calculations have been performed to study the influence of number of layers on the dielectric properties of dichalcogenides of Mo and W for in-plan (E⊥c) as well as out-of-plan polarization (E∥c). We have taken bulk, mono, bi, four and 6-layer setup for this study. The EELS shows significant red shift in the energies of π plasmons, while prominent red shift has been found for the energies of (π+σ) plasmons of all the studied materials by reducing the number of layers from bulk to monolayer limit. The ?s has been found to red shifted by 62.5% (66.3%), 48.5% (62.1%), 52.7% (66.2%), 61.7% (64.6%), 61.5% (66.7%) and 62.5% (70.5%) from bulk values of MoS2, MoSe2, MoTe2, WS2, WSe2, WTe2 respectively for E⊥c(E∥c) as one goes from bulk to monolayer of these materials. The interband transitions are found to remain independent of the number of layers, however their intensity decreases with decrease in the number of layers. The dielectric functions are highly anisotropic in low energy range and becomes isotropic in high energy range. 相似文献