Lattice dynamics investigations of SiGe core-shell nanowires

We present results from lattice dynamics calculations on the phonon modes and specific heat of SiGe core-shell nanowires. The results show that phonon dispersion relation of SiGe nanowires consists of four acoustic branches. The frequency of the first optical mode at Γ point shifts to low frequency as the Ge concentration is increasing. There are three strong peaks in the spectra of density of states. The peaks at 9.0 THz and 15.0 THz can be attributed to the high frequency Ge-Ge and Si-Si bond vibration. The broad peak around 3.0 THz of pure silicon nanowire corresponds to the transverse acoustic branch of bulk silicon. Moreover, specific heat of SiGe nanowires increases (decreases) with the increase of the concentration x at low (high) temperature. The specific heat at 300 K can be fitted by C _V = x ² C _Ge + (1 − x)C _Si, where C _Ge and C _Si are specific heat of pure germanium and silicon nanowires respectively.     

Size and temperature dependence of the specific heat capacity of carbon nanotubes

The specific heat capacity (C_v) of carbon nanotubes for different temperatures and radii is calculated and presented. These calculations are based upon the continuum model of Zhang et al. The change in dimensionality behaviour (from quasi-1D to quasi-2D) as a function of temperature for tubes of different radii is investigated. It is found that for a range of radii the changeover occurs between 180 K and 400 K. Thicker nanotubes have intrinsically stronger quasi-2D behaviour beyond this temperature range than thinner nanotubes. The present numerical results confirm a qualitative discussion of this behaviour presented earlier by Benedict et al. For a given temperature, the variation of C_v as a function of radius is also discussed. An expression has been obtained to show the linear variation of C_v in the appropriate low temperature region.     

Synthesis and CO2 capture property of high aspect-ratio Li2ZrO3 nanotubes arrays

High aspect-ratio Li₂ZrO₃ nanotubes were prepared by hydrothermal method using ZrO₂ nanotubes layers as templates. Characterizations of SEM, XRD, TEM and CO₂ adsorption were performed. The results showed that tetragonal Li₂ZrO₃ nanotubes arrays containing a little monoclinic ZrO₂ can be obtained using this simple method. The mean diameter of the nanotubes is approximately 150 nm and the corresponding specific surface area is 57.9 m² g⁻¹. Moreover, the obtained Li₂ZrO₃ nanotubes were thermally analyzed under a CO₂ flow to evaluate their CO₂ capture property. It was found that the as-prepared Li₂ZrO₃ nanotubes arrays would be an effective acceptor for CO₂ at high temperature.     

The upper critical field in two-band layered superconductors

The upper critical field of clean MgB₂ is investigated using the two-band layered Ginzburg--Landau (GL) theory. The calculated results are fitted to the experimental data of clean MgB₂ crystal very well in a broad temperature range. Based on the GL theory for clean superconductors, a phenomenological theory for dirty superconductor is proposed. Selecting appropriate parameters, two-band layered GL theory is successfully applied to the crystal of Mg(B_1-xC_x)₂ and the neutron irradiation samples of MgB₂.     

Rb掺杂C60单晶的相衍变和电子态

在C₆₀单晶超高真空解理面上制备C₆₀的Rb填隙化合物薄膜.用同步辐射光电子能谱研究了相衍变过程.观察到对应于固溶相、Rb₁C₆₀和Rb₃C₆₀的电子态密度分布.当数纳米厚Rb₃C₆₀薄膜在C₆₀单晶（111）解理面形成后，室温条件下进一步沉积Rb至样品表面不产生fcc到bct或bcc结构相变.C_{60 关键词： 4}C₆₀和Rb₅C₆₀吸附相')" href="#">金属性Rb₄C₆₀和Rb₅C₆₀吸附相 60单晶')" href="#">C₆₀单晶 相衍变 同步辐射光电子能谱     

Structure and properties of BeO nanotubes

The structure of a new non-carbon (beryllium oxide BeO) nanotube consisting of a rolled-up graphene sheet is proposed, and its physical properties are described. Ab initio calculations of the binding energy, the electronic band structure, the density of states, the dependence of the strain energy of the nanotube on the nanotube diameter D, and the Young’s modulus Y for BeO nanotubes of different diameters are performed in the framework of the density functional theory (DFT). From a comparison of the binding energies calculated for BeO nanotubes and crystalline BeO with a wurtzite structure, it is inferred that BeO nanotubes can be synthesized by a plasma-chemical reaction or through chemical vapor deposition. It is established that BeO nanotubes are polar dielectrics with a band gap of ～5.0 eV and a stiffness comparable to that of the carbon nanotubes (the Young’s modulus of the BeO nanotubes Y _BeO is approximately equal to 0.7Y _C, where Y _C is the Young’s modulus of the carbon nanotubes). It is shown that, for a nanotube diameter D > 1 nm, the (n, n) armchair nanotubes are energetically more favorable than the (n, 0) zigzag nanotubes.     

Preparation, characterization of Au (or Pt)-loaded titania nanotubes and their photocatalytic activities for degradation of methyl orange

TiO₂ nanotubes were prepared by hydrothermal method and Au (or Pt) was loaded on TiO₂ nanotubes by photodeposition method. The photocatalysts were characterized by powder X-ray diffraction (XRD), transmission electron microscopy (TEM), UV-vis diffuse reflectance spectroscopy (DRS), X-ray photoelectron spectroscopy (XPS) and N₂ adsorption technique, respectively. The photocatalytic properties of the samples were also investigated. The results show that TiO₂ nanotubes with uniform diameter were prepared, and they have specific surface areas over 400 m²/g. The specific surface areas of TiO₂ nanotubes decrease with the increasing of calcining temperature, and crystalline phase of TiO₂ in the wall of nanotubes was transformed from anatase into rutile phase in calcination process. The photocatalytic activities of TiO₂ nanotubes are higher than that of nanosized TiO₂, and the photocatalytic activities of TiO₂ nanotubes were enhanced after loading Au (or Pt). After irradiation for 40 min under a 300 W of middle-pressure mercury lamp (MPML), the degradation rate of methyl orange solution using the Au/TiNT-500 (or Pt/TiNT-500) as a catalyst can reach 96.1% (or 95.1%). On the other hand, Au-loaded sample has evident adsorption peak in visible range, indicating that Au-loaded TiO₂ nanotubes are hopeful to become visible light photocatalyst.     

Standing or lying C70s encapsulated in carbon nanotubes with different diameters

Single-walled carbon nanotubes (SWNTs) encapsulating C₇₀s, so-called C₇₀ peapods, were synthesized in high yield by a vapor-phase doping method. Raman spectra, high resolution transmission electron microscopy (HRTEM), and selected area electron diffraction (SAED) measurement indicate that the tube diameter is one of the important factors to determine the orientation of C₇₀ molecules inside the SWNTs. SWNTs with different diameters give different alignment of C₇₀ molecules. The lying orientation is favorable over the standing orientation in thin nanotube, i.e. 1.36 nm nanotubes, whereas the standing orientation is favorable in thick nanotubes, i.e. 1.49 and 1.61 nm nanotubes.     

Resonance Raman spectroscopic study for radial vibrational modes in ultra‐thin walled TiO2 nanotubes

The study reports the observation of radial vibrational modes in ultra‐thin walled anatase TiO₂ nanotube powders grown by rapid breakdown anodization technique using resonant Raman spectroscopic study. The as‐grown tubes in the anatase phase are around 2–5 nm in wall thickness, 15–18 nm in diameter and few microns in length. The E_{g(ν1,ν5,ν6)} phonon modes with molecular vibrations in the radial direction are predominant in the resonance Raman spectroscopy using 325 nm He–Cd excitation. Multi‐phonons including overtones and combinational modes of E_{g(ν1,ν5,ν6)} are abundantly observed. Fröhlich interaction owing to electron–phonon coupling in the resonance Raman spectroscopy of ultra‐thin wall nanotubes is responsible for the observation of radial vibrational modes. Finite size with large surface energy in these nanotubes energetically favor only one mode, B_1g(ν4) with unidirectional molecular vibrations in the parallel configuration out of the three Raman modes with molecular vibration normal to the radial modes. Enhanced specific heat with increasing temperatures in these nanotubes as compared to that reported for nanoparticles of similar diameter may possibly be related to the presence of the prominent radial mode along with other energetic phonon mode. The findings elucidate the understanding of total energy landscape for TiO₂ nanotubes. Copyright © 2015 John Wiley & Sons, Ltd.     

石墨带的晶格动力学研究

基于晶格动力学理论,采用力常数模型,计算了石墨带的声子色散关系、振动模式密度和比热.计算结果表明,石墨带的声子谱特征介于一维碳纳米管和二维石墨片之间.扶手椅型和锯齿型石墨带的中、高频声子支分别与锯齿型和扶手椅型碳纳米管的类似.由于声子限域效应,低频声子支随着石墨带带宽的改变出现明显的频移现象.振动模式密度在高频区几乎不敏感于带宽,而低频区的峰位随着带宽的增加而逐渐向低频移动.此外,无论是在低温还是高温,比热都随着带宽的增加而逐渐降低,呈现量子尺寸效应.在300K时,比热可以拟合成C_V=C_Vg+A/n,其中C_Vg为石墨片的热容,而A/n项反映了石墨带中边缘效应对比热的影响. 关键词： 石墨带 声子色散关系 比热     

Quasiparticle density of states of 2H-NbSe2 single crystals revealed by low-temperature specific heat measurements according to a two-component model

Low-temperature specific heat in a dichalcogenide superconductor 2H-NbSe2 is measured in various magnetic fields. It is found that the specific heat can be described very well by a simple model concerning two components corresponding to vortex normal core and ambient superconducting region, separately. For calculating the specific heat outside the vortex core region, we use the Bardeen-Cooper Schrieffer （BCS） formalism under the assumption of a narrow distribution of the superconducting gaps. The field-dependent vortex core size in the mixed state of 2H-NbSe2, determined by using this model, can explain the nonlinear field dependence of specific heat coefficient γ（H）, which is in good agreement with the previous experimental results and more formal calculations. With the high-temperature specific heat data, we can find that, in the multi-band superconductor 2H-NbSe2, the recovered density of states （or Fermi surface） below Tc under a magnetic field seems not to be gapped again by the charge density wave （CDW） gap, which suggests that the superconducting gap and the CDW gap may open on different Fermi surface sheets.     

Field-enhanced electronic specific heat of carbon nanotubes

The tight-binding model including curvature effects is used to study the effect of transverse electric field on the low-temperature electronic specific heat (C_v) for armchair and zigzag carbon nanotubes (ACNTs and ZCNTs). Electric field could effectively modulate energy dispersions of CNTs and cause a shift of electronic states toward the Fermi energy. As field strength reaches to a critical value (F_c), it induces special structures in the density of states near the Fermi energy and thus the giant specific heat. At F_cs, C_v has a value comparable to that of the phonon specific heat and reveals strongly non-linear dependence on temperature. The critical field strength and giant specific heat are closely related to nanotube's geometry. Moreover, under F_cs, the extra longitudinal magnetic flux could cause a re-enhancement in C_v for ZCNTs, whereas C_v is always diminished for ACNTs.     

A reduction–nitridation route to boron nitride nanotubes

Multiwalled boron nitride nanotubes were synthesized through a simple reduction–nitridation route, in which boron trifluoride etherate ((C₂H₅)₂OBF₃) and sodium azide (NaN₃) were used as reactants in the presence of Fe-Ni powder at 600 °C for 12 h. The obtained BN nanotubes have an average outer diameter of 60 nm, an average inner diameter of 30 nm, and an average length up to 300 nm. Some nanobamboo structured BN were found coexisting with the BN nanotubes. The experimental results show that the reaction temperature and Fe-Ni powder play important roles in the formation of BN nanotubes. Finally, a possible formation mechanism is also discussed. PACS 81.07.De; 81.16.Be; 81.16.Rf; 81.16.Hc     

Effect of structure on the photocatalytic activity of Pt-doped TiO2 nanotubes

Highly ordered TiO₂ nanotubes with different tube length were fabricated by anodization using C₂H₂O₄·2H₂O containing 0.5 wt.% NH₄F (electrolyte A) and anhydrous dimethyl sulfoxide containing 1% HF (electrolyte B), respectively. Then cathodic reduction method was used to dope Pt in TiO₂ nanotubes in chloroplatinic acid. The results indicated that cathodic reduction could efficiently platinize TiO₂ nanotubes. Pt-doped TiO₂ nanotubes with the longer length had the higher photocatalytic activity for degrading methyl orange under UV and visible irradiation. The longer tube length has a positive effect on the photocatalytic activity of Pt-doped TiO₂ nanotubes. Besides, as the content of anatase further decreases, the photocatalytic activity drops gradually due to the reduction reaction in the surface area.     

Synthesis and bioactivity of highly ordered TiO2 nanotube arrays

The highly ordered TiO₂ nanotube arrays were fabricated by potentiostatic anodization of Ti foils in fluorinated dimethyl sulfoxide (DMSO). TiO₂ nanotube arrays are formed using a 40 V anodization potential for 24 h, with a length of 12 μm, diameter of 170 nm and aspect ration of about 70. The as-prepared nanotubes are amorphous, but can be crystallized as the heat treatment temperature increases. Anatase phase appears at a temperature of about 300 °C, then transforms to rutile phase at about 600 °C. After heat treatment at 500 °C and soaking in SBF for 14d, a thick apatite layer of about 13 μm covers the whole surface of TiO₂ nanotube arrays, indicating their excellent in vitro bioactivity, which is mainly attributed to their high specific surface area and the anatase phase.     

First-principles study of cobalt silicide nanosheet and nanotubes: Stability and electronic properties

We perform first-principle calculations to study the geometric and electronic structures of cobalt silicide (CoSi₂) nanosheet and nanotubes. The structure of layered CoSi₂ is characterized by a CoSi₂ nanosheet, analogous to the (1 1 1) surface of CoSi₂ crystal. The strain energy involved in rolling up a CoSi₂ nanosheet to CoSi₂ nanotubes is very low. Both the CoSi₂ nanosheet and nanotubes are energetically stable. CoSi₂ nanotubes prefer to form bundles to further release strain energy. All CoSi₂ nanotubes exhibit uniformly metallicity and steady work functions, independent of tube chirality.     

紫外激光和压力共同作用下C60-peapod的聚合相变研究

采用气相扩散方法将C₆₀分子填充到单壁碳纳米管(SWNTs)中，制备出高填充比率的豆荚形纳米材料C₆₀@SWNT，又称为peapod.用金刚石对顶砧(DAC)装置获得高压，在高压下同时利用紫外激光处理样品，通过激光和压力的共同作用研究了C₆₀分子在碳管内的聚合相变.在21.5GPa高压下，同时紫外激光(325nm)照射30min后，拉曼光谱表明C₆₀分子在碳管内发生了聚合，形成一维链状O相聚合结构，且该相变是不可逆的. 关键词： 60 peapod')" href="#">C₆₀ peapod 紫外激光 高压 拉曼光谱     

Influence of packing on the vibrations of homogeneous bundles of C60 peapods

The non-resonant Raman spectra of homogeneous bundles of C₆₀ peapods (C₆₀ inserted in single-walled carbon nanotubes) are calculated in the framework of spectral moment method, together with a bond-polarizability model. The evolutions of the low wavenumber range of the Raman spectrum of homogeneous bundles of C₆₀ peapods as a function of the nanotube diameter and the size of bundles are discussed. The effect of the C₆₀ filling factor is investigated in detail. The results are compared to experimental Raman data measured on various samples of C₆₀ peapods.     

Band structure of (Sr<Subscript>3</Subscript>Sc<Subscript>2</Subscript>O<Subscript>5</Subscript>)Fe<Subscript>2</Subscript>As<Subscript>2</Subscript> as a possible basis phase of new FeAs superconductors

The results of the ab initio FLAPW-GGA computations of the band structure of the recently synthesized layered tetragonal (space group I4/mmm) arsenide (Sr₃Sc₂O₅)Fe₂As₂ as a possible basis phase of a new group of FeAs superconductors are presented. For (Sr₃Sc₂O₅)Fe₂As₂, the energy bands, electron state density distributions, Fermi surface topology, low-temperature electron specific heat, molar Pauli paramagnetic susceptibility, and effective atomic charges have been determined. These results are discussed compared to similar data for the layered tetragonal crystals LaFeAsO, SrFeAsF, SrFe₂As₂, and LiFeAs that are the basis phases of the recently discovered high-temperature (T _C ～ 26–56 K) 《1111》, 《122》, and 《111》 FeAs superconductors.     

由纳米管和纳米颗粒构成的TiO2膜的制备与机理研究

采用聚苯乙烯小球修饰Ti片表面,并进行阳极氧化,制备出一种由纳米颗粒和纳米管构成的TiO₂膜．通过数值模拟,分析了氧化表面附近的局部电场分布对TiO₂膜形貌的影响．结果表明,覆盖物增强了局部电场,从而加快了O^2-与Ti的反应速率,有利于TiO₂的生长;与此同时,[TiF₆]^6-的扩散受到阻碍,使得TiO₂的溶解速率减慢．可见,覆盖物打破了TiO₂纳米管形成的平衡条件,导致纳米颗粒的生成．此外,通过X射线衍射和Raman光谱的测试分析发现,所制备的TiO₂为锐钛矿结构.