Electric Conductivity of Phosphorus Nanowires

We present the structures and electrical transport properties of nanowires made from different strands of phosphorus chains encapsulated in carbon nanotubes. Optimized by density function theory, our results indicate that the conductance spectra reveal an oscillation dependence on the size of wires. It can be seen from the density of states and current-voltage curves that the structure of nanowires affects their properties greatly. Among them, the DNA-like double-helical phosphorus nanowire exhibits the distinct characteristic of an approximately linear I - V relationship and has a higher conductance than others. The transport properties of phosphorus nanowires are highly correlated with their microstructures.     

The influence of coupling between chains on the conductivity of atomic carbon chains

This work presents a theoretical investigation on the electronic properties of double atomic carbon chains bridging graphene electrodes with density functional theory in combination with non-equilibrium Green's function. The influence of strain on the conductance of atomic carbon chains is significant. However, the coupling effect between adjacent chains dominates the intrinsic transport of double atomic carbon chains. For the coupled double atomic chains, the electron conductance of even-numbered atomic chains is significantly enhanced, while the electron conductance of odd-numbered atomic chains decreases to a certain degree, and the dependence of the conductance of double atomic chains on electrode configuration is stronger than the corresponding single atomic chain. More intriguingly, the coupled double atomic chains exhibit excellent spin-filtering properties with antiparallel spins on two electrodes. The current spin polarization stems from the coupling-induced changes of electron density and band offset reaches 100%. The coupled double atomic carbon chains have great potential application in spintronic devices and carbon-based field-effect transistors.     

Oscillatory magnetoconductance of narrow quantum waveguides in the presence of inhomogeneous magnetic fields

We present quantum mechanical calculations of magnetoconductance of narrow quantum waveguides in the presence of inhomogeneous perpendicular magnetic field with the use of a model of two coupled tight-binding chains and the transfer-matrix method. The variation of the magnetoconductance with the magnetic flux φ threading one unit cell in the chains for different Fermi energies of the electrons is presented. The effect of magnetically defined ‘barriers’ on the conductance as a function of the Fermi energy is studied in detail for various samples with different magnetically structural configurations. The profile of the conductance depends on the magnitude and the relative direction of the magnetic field piercing the magnetic ‘barriers’. The behaviors of the conductance for the linear-variation and other modulation functions of the magnetic field in a finite region are shown. The abrupt change of the magnetic field in the interface between two adjacent regions causes striking oscillation structures imposed upon the conductance steps. When the magnetic field is varied smoothly (adiabatically) the oscillation structures in the conductance are substantially suppressed and smeared out and finally replaced by the rounded conductance step in the corner. The presence of a magnetically defined cavity in the waveguide leads to pronounced oscillations and the appearance of resonant dip-peak pair in the conductance.     

多空穴错位分布对石墨纳米带中热输运的影响

利用非平衡格林函数方法研究了石墨纳米带中三空穴错位分布对热输运性质的影响.研究结果发现:三空穴竖直并排结构对低频声子的散射较小,导致低温区域三空穴竖直并排时热导最大,而在高频区域,三空穴竖直并排结构对高频声子的散射较大,导致较高温度区域三空穴竖直并排时热导最小;三空穴的相对错位分布仅能较大幅度地调节面内声学模高频声子的透射概率,而三空穴的相对错位分布能较大幅度地调节垂直振动膜高频声子和低频声子的透射概率,导致三空穴的相对错位分布不仅能大幅调节面内声学模和垂直振动模的高温热导,也能大幅调节垂直振动模的低温热导.研究结果阐明了空穴位置不同的石墨纳米带的热导特性,为设计基于石墨纳米带的热输运量子器件提供了有效的理论依据.     

Anisotropic conductance of Pb–induced chain structures on Si(557) in the monolayer regime

We present data of a study of four-point conductance of adsorbed Pb films on Si(557) in the thickness range between 0.6 up to several monolayers (ML) at various annealing stages. These measurements are combined with tunneling microscopy (STM). Onset of conductance is found close to the percolation limit. Pb layers annealed to room temperature are characterized by activated contributions to conductance up to 3 ML, a purely metallic temperature dependence at thicker layers, and an anisotropy of at most a factor of 2. On the contrary, annealing to 640 K, leaving only the first monolayer on the Si(557) surface results in extremely high surface state conductance which is quasi one–dimensional below a critical temperature of Tc=78 K, associated with an order–disorder phase transition. Induced by a 10-fold superperiodicity along the Pb chains and their lateral ordering, the system switches from low to high conductance anisotropy, with a metal–insulator transition in the direction perpendicular to the chain structure, while in the direction along the chains conductance with a 1/T + const. temperature dependence was found.     

Chemically induced conductance switching in carbon nanotube circuits

The chemical reactivity of carbon nanotubes in H2SO4 is investigated using individual, single-walled carbon nanotubes (SWNTs) incorporated into electronic devices. Exploiting the device conductance as a sensitive indicator of chemical reactions, discrete oxidation and reduction events can be clearly observed. During oxidation, a SWNT opens circuits to a nanometer-scale tunnel junction with residual conduction similar to Frenkel-Poole charge emission. When electrochemically reduced, a SWNT returns to its original conductance. This redox cycle can be repeated many times, suggesting a novel chemical method of reversibly switching SWNT conductivity.     

2(1H)喹啉酮化合物及其开环衍生物的13C NMR研究

本文报道了16种2(1H)喹啉酮及其开环衍生物的碳谱研究,归属了取代喹啉酮母核骨架及侧链上每个碳原子的化学位移,并就卤素取代对母核骨架碳的化学位移影响规律进行了探讨.文中所有化合物的核磁数据迄今未见文献报道.     

Structural features of carbon materials synthesized by different methods

This paper presents the results of investigations of three types of carbon structures synthesized by different methods, such as arc discharge plasma enhanced chemical vapor deposition of carbon in a magnetic field, chemical dehydrohalogenation of the poly(vinyl chloride)/poly(vinylidene chloride) precursor, and pulsed plasma ion assisted deposition. It has been found that the samples prepared by different methods have a common feature, i.e., the presence of three-dimensional clusters based on sp²- or sp³-bonds surrounded by quasi-one-dimensional carbon chains. It has been shown that the structure of carbon materials changes depending on the synthesis conditions.     

T型石墨烯及其衍生物的结构与电子特性

采用基于密度泛函理论的第一原理方法研究了T型石墨烯及其衍生物-n(n=1—5)的结构稳定性和电子结构性质.T型石墨烯是一种拥有四角形环的二维碳材料同素异构体,通过改变连接四角形环的碳链上的碳原子个数n,可以得到一系列的sp-sp~2杂化结构,称其为T型石墨烯衍生物-n.计算结果表明:这些材料的结构稳定性、化学键类型和电子结构性质都依存于n的奇偶性.其中T型石墨烯(n=0)的结构最稳定,并形成一个由8个碳原子构成的大环.声子谱计算的结果表明,n为偶数时的体系具有动力学稳定性,而n为奇数时的体系则是不稳定的.n为偶数时体系四角形环之间的碳链上的化学键呈单、三键交叉排列,体系显示为金属性特征,且随着n的增大,体系的金属性加强.n为奇数时体系四角形环之间的碳链上的化学键则为双键连续排列,体系呈金属性且具有磁性(n=1除外).研究表明该系列材料作为一种新的二维碳材料同素异构体,具有独特的结构和丰富的电子结构特性,很可能在纳米器件中得到广泛应用.     

Coverage dependent magnetic properties of Co chain-coated carbon nanotube

Magnetic properties of Co chain-coated carbon nanotube (CNT) were investigated using a first-principles calculation. Binding energy between Co chain and CNT increased with the coverage ratio, and the adsorption of Co chains on CNT enhanced the conductance channel. Total magnetic moment of Co chains coated on CNT increased with the coverage ratio, while the magnetic moment per Co atom decreased due to spin flip of majority spin states in Co atoms. Spin polarization at the Fermi level of the Co chains was calculated to converge to that of bulk fcc Co.     

Switching between one and two dimensions: conductivity of Pb-induced chain structures on Si(557)

We show in a combined study of four-point conductance measurement and tunneling microscopy that surface state conductance induced by one monolayer of Pb on Si(557) can be quasi one dimensional with conductivity values close to typical three-dimensional metals. At a critical temperature of Tc = 78 K, associated with an order-disorder phase transition and a tenfold superperiodicity along the Pb chains, the system switches from low to high conductance anisotropy, with a semiconductor-insulator transition in the direction perpendicular to the chain structure, while along the chains conductance with a (1/T + const) temperature dependence was found.     

Ferritin-mixed solution plasma system yielding low-dimensional carbon nanomaterials and their application to flexible conductive paper

We demonstrate the production of low-dimensional carbon nanomaterials using a solution plasma system and their application to flexible conductive paper. The solution plasma system consists of two graphite electrodes and a beaker filled with ferritin-mixed deionized water. Ferritin molecules are used as the growth catalyst of the carbon nanomaterials. A high voltage of 15 kV at a frequency of 25 kHz is supplied to the electrodes using an alternating-current power source. The effects of the graphite rod diameters and the concentration of ferritin molecules are comparatively investigated. The produced carbon nanomaterials are characterized using Raman spectroscopy, scanning electron microscopy, and transmission electron microscopy. We confirmed the synthesis of graphitic platelets, onion-like structures, and carbon nanotubes. Finally, we fabricated flexible conductive papers using the produced materials with a good electrical conductance.     

Pulsed laser deposition of multiwalled carbon nanotubes thin films

The physical/chemical properties of multiwalled carbon nanotubes have attracted much interest for applications in different fields, from micro-electronic to coating technology due, in particular, to their peculiar conductivity properties, to their hardness and high resistance to thermal stress. The technology to produce carbon nanotubes thin films with the desired properties, however, is still under development. In this work, we report on multiwalled carbon nanotubes thin films deposited by pulsed laser deposition techniques ablating commercially polystyrene-nanotubes pellets on alumina substrates. MicroRaman spectroscopy and high resolution Transmission Electron Microscopy provide the experimental confirmation that carbon nanotubes-like structures are present on the alumina surface with both minimal morphological damage of the tubes and structural changes induced by laser beam.     

γ石墨炔衍生物结构稳定性和电子结构的第一性原理研究

通过基于密度泛函理论的第一原理计算,系统研究了γ石墨炔衍生物的结构稳定性、原子构型和电子性质.γ石墨炔衍生物的结构是由碳六元环以及连接六元环间的碳链组成,碳链上的碳原子数为N=1—6.研究结果表明,碳链上碳原子数的奇偶性对γ石墨炔衍生物的结构稳定和相应的原子构型、电子结构性质具有很大的影响.其奇偶性规律为:当六元环间的碳原子数为奇数时,体系中的碳链均为双键排布,系统呈现金属性;当六元环间的碳原子数为偶数时,系统中的碳链形式为单、三键交替排列,体系为直接带隙的半导体.直接带隙的存在能够促进光电能的高效转换,预示着石墨炔在光电子器件中的应用优势.N=2,4,6的带隙分布在0.94—0.84 eV之间,带隙的大小与碳链上三键的数量和长度有关.研究表明,将碳原子链引入到石墨烯碳六元环之间,通过控制引入的碳原子个数可以调控其金属和半导体电子特性,为设计和制备基于碳原子的可调控s-p杂化的二维材料和纳米电子器件提供了理论依据.     

Carbon nanotubes produced by tunneling of cobalt nanoparticles in carbon fibers

Carbon nanotubes (CNTs) have been produced by the tunneling of cobalt nanoparticles in carbon fibers that are derived from electrospun polyacrylonitrile (PAN) fibers. During annealing, the PAN fibers transform to a composite of cobalt nanodroplets and carbon fibers. Driven by the high chemical potential of wrinkled graphene platelets and amorphous carbon with respect to graphite, the cobalt nanodroplets are to tunnel in the carbon fibers. When cobalt nanodroplets have an elongated shape, carbon atoms dissolved in the droplets precipitate preferentially and completely at their lateral sides, producing perfect CNTs that form bulk structures.     

Carbon clusters near the step of Rh surface: implication for the initial stage of graphene nucleation

To understand the initial nucleation of graphene by chemical vapor deposition along metal step, carbon clusters (N = 1 ～ 24) near Rh (4 3 3) stepwise surface were systemically explored by first-principles calculations. Carbon chains are always more stable than carbon rings on stepped metal surface. Starting from C₆, carbon chains prefer two-end passivation on the metal step. A structural transition of carbon clusters from one-dimensional sp chains to two-dimensional s p ² networks are found at C₁₀, which corresponds to the nucleation size at a wide range of chemical potentials. According to these theoretical results, we proposed that appropriately controlling the chemical potential may be helpful for observing the four stable carbon clusters along metal step and improving the quality of graphene.     

Density functional study of α-graphyne derivatives: Energetic stability,atomic and electronic structure

The energetic stability, atomic and electronic structures of α-graphyne and its derivatives (α-GYs) with extended carbon chains were investigated by density functional (DF) calculations in this work. The studied α-GYs consist of hexagon carbon rings sharing their edges with carbon atoms N=1–10. The structure and energy analyses show that α-GYs with even-numbered carbon chains have alternating single and triple C–C bonds (polyyne), energetically more stable than those with odd-numbered carbon chains possessing continuous double C–C bonds (polycumulene). The calculated electronic structures indicate that α-GYs can be either metallic (odd N) or semiconductive (even N) depending on the parity of number of atoms on hexagon edges despite the edge length. The semiconducting α-graphyne derivatives are found to possess Dirac cones (DC) with small direct band gaps 2–40 meV and large electron velocities 0.554×10⁶–0.671×10⁶ m/s, 70–80% of that of graphene. Our DF studies suggest that introducing sp carbon atoms into the hexagon edges of graphene opens up an avenue to switch between metallic and DC electronic structures via tuning the parity of the number of hexagon edge atoms.     

碳原子线的电子传输特性

单分子电子器件的电子传输特性是当前分子电子学领域研究的热点.本文采用第一原理的ab inito法与格林函数方法,对Au电极-碳原子线-Au电极体系的电子结构以及电子传输等特性进行了分析,给出了C5、C10与C15原子线的电导 -电压曲线与伏安曲线.研究结果表明:碳原子线与Au电极之间的"接触"(结合)既有共价键的成分,又有离子键的成分;碳原子线的电导率及伏安特性具有特殊的量子效应和尺寸效应.     

Properties of carbon films with high conductivity anisotropy

Carbon films with high conductivity anisotropy were obtained via sputtering a graphite target with an accelerated argon ion beam. The film structure was studied using Raman spectroscopy (combination scattering spectroscopy), transmission high-resolution electron microscopy, chemical analysis, X-ray photoelectron spectroscopy, and tunnel spectroscopy. We found conductivity anisotropy along and across the film chains of the order of 10⁴, which is associated with a high content of linear carbon chains with sp hybridization of bonding orbitals.     

碳纳米管内Ni纳米线的螺旋度与热稳定性研究

本文采用分子动力学模拟方法研究了扶手型碳纳米管包裹Ni纳米线的复合结构, 主要讨论内部Ni纳米线的螺旋度和热稳定性.结果表明, Ni纳米线为多壳层螺旋结构, 各壳层是由多条Ni原子链螺旋而成,不同层的螺旋度不同,内层的螺旋度明显大于外层. 当每层的Ni原子链条数为3的整数倍时,其螺旋度最大. Ni纳米线的螺旋度与碳纳米管的管径相关,各层螺旋度的大小随管径的增加有明显的周期性变化. 碳纳米管对Ni纳米线有很好的保护作用,即使是高温对Ni纳米线的结构及螺旋度也影响很小.