一维有限超晶格的电子态与透射问题的转移矩阵方法研究

采用转移矩阵方法,研究了一维有限超晶格的电子态与透射问题.计算了一维有限超晶格含单个缺陷层或少量缺陷层的透射谱和波函数,以及当电子被束缚在一维有限超晶格中电子的本征值和相应的定态本征函数.给出的方法对于研究电子通过任意排列的一维有限超晶格的输运具有普适性.     

相互作用势对模拟计算单壁碳纳米管物理吸附储氢的影响

采用巨正则Monte Carlo方法模拟氢分子在单壁碳纳米管中的储存与分布,重点研究了Lennard-Jones势、Crowell-Brown势和Silvera- Goldman势对模拟计算单壁碳纳米管物理吸附储氢的影响.计算结果显示,碳纳米管与氢分子间的相互作用宜采用Lennard-Jones势描述;氢分子与氢分子间相互作用的描述则与碳纳米管的管径有关,管径较小时选Lennard-Jones势较佳,管径偏大时取七参数Silvera-Goldman 势更为合理,而三参数Silvera-Goldman势则不宜采用;并给出了相应的理论解释.     

碱基序列对DNA分子电子结构的影响

将DNA分子看成一维二元随机序列，利用负本征值理论计算其态密度，针对碱基对分布和相对含量等参量，讨论了DNA分子的电子结构.结果表明碱基对分布和相对含量都对电子能态结构影响较大，说明碱基序列对DNA分子的电子结构影响很大. 关键词： DNA分子 电子态密度 碱基对     

DNA分子链电子结构特性研究

在单电子紧束缚近似下，建立了一维无序二元DNA分子链模型，计算了链长为2×10⁴个碱基对的DNA分子链的电子态密度、局域化特性，并探讨了碱基对的不同组分、格点能量无序度对电子局域态的影响.结果表明：由于DNA分子链中格点能量无序及碱基对的不同组分的存在，其电子波函数呈现出局域化的特性，而局域长度作为衡量电子局域化程度的一个尺度，受碱基对的组分及格点能量无序度的影响. 关键词： DNA分子链 电子结构 电子局域态 局域长度     

准一维三平行链无序系统电子结构

利用负本征值理论计算方法,重点计算出准一维平行三链无序系统的电子态密度,对比研究了一维单链、准一维双链的情况.在对角无序、非对角无序条件下,具体探讨了电子结构、局域化形成、系统能量分布及维数效应等问题.研究表明,对角无序主要引起电子局域态的增多,非对角无序则使系统的能量分布范围发生变化;通过对一维到带状系统电子结构变化的研究,观察到在相同条件下,从一维到带状系统,电子态密度的峰值数目在增加,而电子态密度为零的能量区间减少,体现出电子能带结构的维数效应.     

单壁碳纳米管中电子的有效质量

解析研究了单壁碳纳米管中电子的有效质量，以及导带底的电子有效质量与其管径和螺旋度的关系.结果表明，单壁碳纳米管的几何结构对其电子有效质量有重要的影响.特别是锯齿形窄隙半导体管，发现其导带底的电子有效质量与管径的平方成反比. 关键词： 单壁碳纳米管 电子有效质量     

接枝羧基的有限长碳纳米管电子结构的第一性原理研究

基于局域密度泛函理论，采用第一性原理方法，建立了对(5,5)型和(9,0)型有限长碳纳米管接枝羧基官能团的原子模型，通过计算其电子分布和态密度的变化，讨论羧基官能团对碳纳米管电子结构和电子输运特性的影响. 计算表明，接枝羧基的碳纳米管,其电子结构明显改变，其费米能级上的电子态密度下降；最高占据轨道上的非定域程度减弱,致使电子输运性能呈下降趋势. 关键词： 碳纳米管 密度泛函理论 电子结构     

单分子瞬时带电态中电子-振动耦合特性的亚纳米荧光成像研究

分子内的电子-振动耦合特性对电子跃迁和分子光谱特征有重要影响,是分子光谱学研究的中心课题之一.本文利用具有亚纳米分辨的扫描隧道显微镜诱导发光成像技术,通过高度局域的隧穿电子来充电激发单个苝四甲酸二酐分子,研究该分子的瞬时带电态(–2价态)的电致发光特性以及相应的电子-振动跃迁的实空间成像特征.具有亚分子分辨的光谱成像结果表明, 0-0纯电子跃迁的光子图“两点”亮斑特征是沿分子短轴的,而某些电子振动峰的光子图“两点”亮斑方向却沿着分子长轴,相对于0-0跃迁光子图的图案旋转了90°.这表明这些振动态所对应的跃迁偶极取向是沿着分子长轴的,相对于0-0的纯电子跃迁的偶极取向发生了明显的变化,说明这些分子振动模式在电子的跃迁过程中对电子态空间分布产生了重要扰动.理论计算表明,这种跃迁偶极的变化源自于与Herzberg-Teller贡献相关的电子-振动耦合.反对称的振动模式对纯电子跃迁的跃迁密度、特别是具有较大跃迁密度的原子产生了强烈的动态扰动,或者说对分子波函数进行了“整形手术”,从而诱导出沿分子长轴方向的跃迁电荷振荡,引发沿分子长轴的跃迁偶极.本文结果为从实空间的视角来直观理解分子瞬时带电态中...     

一维、二维、三维氢原子能级和电子分布概率

通过一维、二维氢原子定态薛定谔方程的严格解得出的能级公式和波函数，分析了一维、二维氢原子能级特点、简并度和电子分布概率，并将它们与三维氢原子进行比较，发现一维、二维、三维氢原子能级和电子分布概率有许多不同之处。     

激光场中正电子对氢原子的电离反应

本文在一级Bom近似下，研究了激光场中正电子对基态氢原子的碰撞电离反应，并与入射粒子为电子的（e，2e）反应进行了对比．激光场中正电子态和敲出电子态分别采用Volkov波函数和Coulomb-Volkov波函数，靶原子的缀饰波函数由含时微扰论给出．计算结果显示激光缀饰的三重电离截面明显依赖于入射粒子电荷符号．激光越强，二者差距越大．     

MD investigation of the collective carbon atom behavior of a (17, 0) zigzag single wall carbon nanotube under axial tensile strain

The collective dynamic behavior of carbon atoms of a (17, 0) zigzag single wall carbon nanotube is investigated under tensile strains by molecular dynamics (MD) simulations. The “slip vector” parameter is used to study the collective motion of a group of atoms and the deformation behavior in three different directions (axial, radial, and tangential) of a (17, 0) carbon nanotube. The variations of radial slip vectors indicate almost all carbon atoms of the (17, 0) carbon nanotube will stay on the cylindrical surface before the yielding of the single wall carbon nanotube (SWNT). Furthermore, the tangential vectors show kinking deformation for the (17, 0) zigzag tube only rarely appears when the crack occurs. Non-symmetrical deformation around a carbon atom along the axial direction also can be found. The variations in the slip vector values of each atom display a symmetrical crack along the horizontal direction and normal to the tube axis. Chain-like structures with 3–4 atoms can be observed, with the number of chain-like structures decreasing before the breakage of the SWNT. The mechanical properties and dynamic behavior of a (17, 0) zigzag SWNT under tensile strain are also compared with that of a (10, 10) armchair tube in our previous study (Weng et al. 2009).     

Molecular dynamics simulations of hydrogen adsorption/desorption by palladium decorated single-walled carbon nanotube bundle

Utilising molecular dynamics simulations, the hydrogen molecules adsorption isotherms of the (8,?0) palladium decorated single-walled carbon nanotube (SWNT) were obtained. The hydrogen adsorption was studied on the external, interstial and internal surfaces of the SWNT bundle at several temperatures ranging from 77 to 400?K. The results were compared with the bare single-walled carbon nanotube bundle under the same conditions. The decorated carbon nanotube bundle hydrogen adsorption was significantly higher than that of the bare one. The hydrogen desorption and readsorption were studied using temperature as the readsorption/desorption variable. The rate constants were calculated for the hydrogen desorption at different temperatures. The calculated decorated SWNT bundle hydrogen desorption activation energy was higher than that for the bare SWNT bundle. The calculated activation energies for the hydrogen desorption in both nanotube bundles specified the temperature dependency of hydrogen desorption.     

碳纳米管吸附铜原子的密度泛函理论研究

采用密度泛函方法对铜原子在有限长（5,5）椅型单壁碳纳米管的吸附行为进行了研究.计算结果表明,铜原子吸附在管外壁要比吸附在管内壁能量上更为有利,在管外壁碳原子顶位吸附最佳,属于明显的化学吸附.且用前线轨道理论对其成键特性进行了分析,表明在顶位吸附时主要由铜原子的4s轨道电子与碳纳米管中耦合的σ-π键形成新的σ键.此外还对比计算了两种典型位置电子密度,发现顶位吸附的成键中有更大的电子云重叠.进一步表明在某些情况下铜碳原子可以成键. 关键词： 碳纳米管 铜原子 成键特性     

Quantum interference in nanotube electron waveguides

We have calculated the quantum conductance of single-walled carbon nanotube (SWNT) waveguide by using a tight binding-based Greens function approach. Our calculations show that the slow conductance oscillations as well as the fast conductance oscillations are manifestations of the intrinsic quantum interference properties of the conducting SWNTs, being independent of the defect and disorder of the SWNTs. And zigzag type tubes do not show the slow oscillations. The SWNT electron waveguide is also found to have distinctly different transport behavior depending on whether or not the length of the tube is commensurate with a (3N+1) rule, with N the number of basic carbon repeat units along the nanotube length.     

Soluble carbon nanotube ensembles for light-induced electron transfer interactions

Soluble carbon nanotube ensembles having ferrocene units covalently introduced by 1,3-dipolar cycloaddition of azomethine ylides have been synthesized and studied for light-induced electron transfer interactions. Additionally, supramolecular means have been utilized to immobilize a positively charged water-soluble pyrene derivative to purified single-walled carbon nanotube (SWNT), which was further coupled by attractive electrostatic interactions to an oligoanionic porphyrin. Electron transfer from the photoexcited states were probed by fluorescence and transient absorption spectroscopy measurements.     

Biophysical and electrochemical properties of Self-assembled noncovalent SWNT/DNA hybrid and electroactive nanostructure

DNA self-assembled hybrid nanostructures are widely used in recent research in nanobiotechnology. Combination of DNA with carbon based nanoparticles such as single-walled carbon nanotube (SWNT), multi-walled carbon nanotube (MWNT) and carbon quantum dot were applied in important biological applications. Many examples of biosensors, nanowires and nanoelectronic devices, nanomachine and drug delivery systems are fabricated by these hybrid nanostructures. In this study, a new hybrid nanostructure has been fabricated by noncovalent interactions between single or double stranded DNA and SWNT nanoparticles and biophysical properties of these structures were studied comparatively. Biophysical properties of hybrid nanostructures studied by circular dichroism, UV–vis and fluorescence spectroscopy techniques. Also, electrochemical properties studied by cyclic voltammetry, linear sweep voltammetry, square wave voltammetry, choronoamperometry and impedance spectroscopy (EIS). Results revealed that the biophysical and electrochemical properties of SWNT/DNA hybrid nanostructures were different compare to ss-DNA, ds-DNA and SWNT singly. Circular dichroism results showed that ss-DNA wrapped around the nanotubes through π-π stacking interactions. The results indicated that after adding SWNT to ss-DNA and ds-DNA intensity of CD and UV–vis spectrum peaks were decreased. Electrochemical experiments indicated that the modification of single-walled carbon nanotubes by ss-DNA improves the electron transfer rate of hybrid nanostructures. It was demonstrated SWNT/DNA hybrid nanostructures should be a good electroactive nanostructure that can be used for electrochemical detection or sensing.     

Complete characterization of an (Sb2O3)n/SWNT inclusion composite

The detailed inclusion crystallography of a one-dimensional valentinite Sb₂O₃ crystal incorporated within a helical (21, ?8) single-walled carbon nanotube (SWNT) was identified from a phase image that was recovered via a modified object wave restoration scheme. A detailed analysis of asymmetric fringe contrast in the tube walls provided strong evidence for the chiral sense of the tube itself. Due to the good agreement of the observed wall periodicity with the determined absolute focus values and power spectra obtained from single-pixel line traces along both tube walls, we were able to determine the chiral sense of the SWNT and the tilt angle of the Sb₂O₃/SWNT composite relative to the electron beam. The angle between the optimum $\left\langle {10\bar 1} \right\rangle $ viewing direction of the crystal fraction and the tube axis, which is aligned with the $\left\langle {4\bar 12} \right\rangle $ direction of the Sb₂O₃ crystal, is 78.3°. Since small deviations from this viewing direction make an insignificant difference to the observed contrast, a tube inclination of 15° is plausible for both the Sb₂O₃ crystal and the assigned (21, ?8) SWNT, which is the mirror image of a (13, 8) SWNT.     

Collapse of single-wall carbon nanotubes is diameter dependent

We present classical molecular dynamics simulations demonstrating that single-wall carbon nanotube (SWNT) bundles collapse under hydrostatic pressure. The collapse pressures obtained as a function of nanotube diameter are in excellent quantitative agreement with new data presented here for small diameter (d approximately 0.8 nm) SWNTs, and the majority of previously published results, although there remain some unreconciled contradictions in the literature. The collapse pressure is found to be independent of the nanotube chirality, and a lower limit on the largest SWNT that remains inflated at atmospheric pressure is established (d>4.16 nm).     

Transport properties of poly(GACT)-poly(CTGA) deoxyribonucleic acid: A ladder model approach

In this paper, based on the tight-binding Hamiltonian model and within the framework of a generalized Green’s function technique, the electronic conduction through the poly(GACT)-poly(CTGA) DNA molecule in SWNT/DNA/SWNT structure has been numerically investigated. In a ladder model, we consider DNA as a planar molecule containing M cells and four further sites (two base pair sites and two backbone sites) in each cell, sandwiched between two semi-infinite single-walled carbon nanotubes (SWNT) as the electrodes. Having relied on Landauer formalism, we focussed on studying the current-voltage characteristics of DNA, the effect of the coupling strength of SWNT/DNA interface and the role of tube radius of nanotube contacts on the electronic transmission through the foregoing structure. Finally, a characteristic time was calculated for the electron transmission, which measures the delay caused by the tunnelling through the SWNT/DNA interface. The results clearly show that the calculated characteristic time and also the conductance of the system are sensitive to the coupling strength between DNA molecule and nanotube contacts.     

Humidity sensing properties of different single-walled carbon nanotube composite films fabricated by layer-by-layer self-assembly technique

Poly(diallyldimethylammonium chloride)/single-walled carbon nanotube (PDDA/SWNT) multilayered thin films were prepared on quartz crystal microbalance by layer-by-layer self-assembly technique, and their sensing properties to humidity were studied. The SWNTs were characterized by Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy. The composite films were observed by field-emission scanning electron microscope. Two types of SWNT humidity sensors were fabricated using SWNTs and carboxyl (COOH) modified SWNTs as sensitive material, respectively. The results showed that the sensitivity of the PDDA/SWNT?CCOOH humidity sensor was 20.23?% higher than that of the PDDA/SWNT sensor. In contrast, the latter had a much superior hysteresis property, and the reason to cause this phenomenon was discussed.