碳纳米管中封装富勒烯的机理

利用经典分子动力学模型,发现C60进入单壁碳纳米管(SWNTs)形成(C60)n@SWNTs的吸入和俘获机理.揭示了吸入和俘获势垒只局域于SWNTs的管口区,而在SWNTs的管内区,C60沿管轴方向的运动几乎不受力.最后,系统地计算了吸入和俘获势垒随SWNTs管径的变化,发现只有当SWNTs的管径大于阈值1238nm时才能吸入C 关键词： 富勒烯相关材料 碳纳米管 类虹吸作用     

以Y/Ni为催化剂制备的单壁碳纳米管的拉曼光谱研究

采用电弧放电法以Y/Ni为催化制备了单壁碳纳米管（SWNTs），对样品进行了扫描电镜、透射电镜和拉曼光谱的研究。所制备的样品中单壁碳纳米管的含量较高。对单壁碳纳米管的共振拉曼散射增强效应进行了观察，随激光波长的不同，单壁碳纳米管的拉曼光谱也随之变化，尤其是低频区径向呼吸模的变化比较明显。利用布里渊区折叠法计算了单壁碳纳米管的电子态密度曲线，根据SWNTs电子态密度尖峰之间的能量差、管子的直径和呼吸模频率建立了一个图表，并对SWNTs的呼吸模进行了归属。分析结果表明：样品中单壁碳纳米管的直径分布在0.79-1.76nm范围，金属管和半导体管均存在，并且直径在1.45nm附近的碳管居多。     

曲率效应对超小碳纳米管电子性质的影响

在考虑曲率效应的情况下,在螺旋坐标系下解析地推导了非手性的碳纳米管(SWNTs)(包括扶手椅型和锯齿型)的能量色散关系,并分析了曲率效应对超小扶手椅型SWNTs的能带、能隙和导电能力及其对超小锯齿型SWNTs(包括扶手椅型和锯齿型)的能隙的影响.     

开口悬挂端对单壁碳纳米管电子输运特性的影响

采用紧束缚模型研究了悬挂端对单壁碳纳米管电子输运特性的影响.结果表明：有限长悬挂端开口碳纳米管的电导在费米能级附近作周期性振荡.椅型(armchair)碳纳米管的振荡同时具有快、慢两个准周期，而锯齿型(zigzag)碳纳米管的振荡仅有一个周期；碳纳米管电导在费米能级附近的振荡周期随着悬挂端的增长而减小.研究还发现：有限长悬挂端开口碳纳米管的平均电导随探针与碳纳米管间耦合强度的增加而增大，其大小约为无限长悬挂端开口碳纳米管平均电导的两倍. 关键词： 输运特性 碳纳米管 紧束缚模型     

磁场中碳纳米管电子结构的紧束缚法研究

利用石墨平面碳原子轨道作sp2杂化时π电子的紧束缚模型,对磁场中直状单层碳纳米管(SWNTs)的电子结构进行理论推导和分析。磁场对碳纳米管的波矢产生影响,从而使碳纳米管的电子结构及能隙均以磁通量子Φ0(=h/e)为周期随磁通量Φ周期性变化。     

碳纳米管量子点的电子输运

在紧束缚近似下,利用常量相互作用模型和Landauer-Bütticker公式,计算了扶手椅型和金属锯齿型碳纳米管量子点的电导。发现,根据碳纳米管量子点的长度的不同,扶手椅型碳纳米管量子点的电导可以具有两电子或四电子的壳层结构。而锯齿型碳纳米管量子点的电导却仅有四电子的壳层结构,与长度无关;这些理论结果与之前的实验结果符合的很好。     

手性碳纳米管能带特性的研究

探讨手性（chiral)单层碳纳米管（SWNTs)电子结构的主要特点。提出了确定与Fermi能级EF＝0相交或相近的子能带指数J及相关的波矢ky值的方法。并直接从A－B效应出发。导出了任意手性角的SWNTs在磁场中发生金属－半导体连续转换的条件,同时对其能隙变化规律进行了详细讨论。     

聚(2-甲氧基-5-辛氧基)对苯乙炔/单壁碳纳米管复合材料的光致发光特性

采用原位聚合法在无水四氢呋喃(THF)溶液中制备了聚(2-甲氧基-5-辛氧基)对苯乙炔(MOPPV)/单壁碳纳米管(SWNTs)复合材料。通过对该复合材料的红外光谱、X射线衍射、透射电镜、扫描电镜等的研究,证实SWNTs已聚合到MOPPV上且被MOPPV紧密有效地包覆,形成了纳米线网状结构。通过紫外-可见(UV-Vis)吸收光谱和光致发光(PL)谱发现:随着SWNTs掺杂量的增加,该复合材料的吸收强度逐渐增强且最大吸收峰出现红移,其发光强度呈现先升高后降低的趋势,发光峰蓝移。当SWNTs掺杂质量分数为3.85%时,复合材料的发光强度最大,此时最大发光峰位较纯MOPPV蓝移8 nm。研究结果表明:在MOPPV中掺入一定量的SWNTs,能有效地增强复合材料的光致发光强度。     

Kondo效应对磁杂质碳纳米管电输运特性的影响

从碳纳米管中Kondo效应的影响出发, 在有限温度下采用Anderson模型表征碳纳米管/磁杂质系统, 利用Landauer公式对磁杂质碳纳米管的电导和热电势进行研究, 得出和实验结果一致结论. 关键词： Kondo效应 碳纳米管 电输运特性     

拓扑缺陷对Armchair型小管径多壁碳纳米管输运性质的影响

采用密度泛函理论和非平衡格林函数方法研究了纯净的及带有不同数目的 Stone-Wale拓扑缺陷下的扶手椅型单壁,双壁和三壁小管径碳纳米管的能带结构和电子输运性质,通过计算并分析不同偏压下的微分电导和非弹性电子隧穿谱(IETS),计算结果表明单壁,双壁和三壁碳纳米管的特征偏压区间分别为[-1.0 V,1.0 V],[-0.5 V,0.5 V]和[-0.25 V,0.25 V],特征偏压区间内SW拓扑缺陷所产生的电导波动平缓,而特征偏压区间外因缺陷的数目变化所带来的电导波动显著,通过IETS谱线的分析得到单壁,双壁和三壁碳纳米管的特征峰偏压分别为±1.25 V,±0.625 V和±0.125 V.碳纳米管的特征偏压区间和IETS特征峰偏压可为较小管径碳纳米管单壁,双壁和多壁类型的区分提供一种新的途径,同时也为小管径多壁碳纳米管的输运性质在出现拓扑缺陷时的响应提供参考依据.     

Conductance of metallic single-wall nanotubes with single magnetic impurities

Using a model of conducting cylinder with a few number of impurities on its surface, we investigate the effects of magnetic impurity scattering on the conductance of metallic single-wall carbon nanotubes. The nonlinear part of conductance, which is due to the interaction of conduction electrons with impurities, is obtained. The signature of Kondo anomaly is found in the nonlinear conductance and it is shown that its amplitude strongly depends on the position of impurities and diameter of nanotube.     

SU(4) Kondo effect in carbon nanotubes

We investigate theoretically the nonequilibrium transport properties of carbon nanotube quantum dots. Owing to the two-dimensional band structure of graphene, a double orbital degeneracy plays the role of a pseudospin, which is entangled with the spin. Quantum fluctuations between these 4 degrees of freedom result in an SU(4) Kondo effect at low temperatures. This exotic Kondo effect manifests as a four-peak splitting in the nonlinear conductance when an axial magnetic field is applied.     

Magnetic field symmetry and phase rigidity of the nonlinear conductance in a ring

We have performed nonlinear transport measurements as a function of a perpendicular magnetic field in a semiconductor Aharonov-Bohm ring connected to two leads. While the voltage-symmetric part of the conductance is symmetric in the magnetic field, the voltage-antisymmetric part of the conductance is not symmetric. These symmetry relations are compatible with the scattering theory for nonlinear mesoscopic transport. The observed asymmetry can be tuned continuously by changing the gate voltages near the arms of the ring, showing that the phase of the nonlinear conductance in a two-terminal interferometer is not rigid, in contrast with the case for the linear conductance.     

Ballistic conductance in quantum devices: from organic polymers to nanotubes

With the size of electronic devices approaching the nanometer scale, transition to self-assembly in molecular electronics systems appears to be technologically the next step to pursue. Quantum conductors with an especially high potential for applications are organic polymers and carbon nanotubes. The latter are being considered for use as both nonlinear electronic devices and as connectors between molecular electronics devices and the “outside world”. Depending on their internal structure and the nature of the electric contact to leads, these systems may exhibit fractional conductance quantization.     

管长和管径对单壁碳纳米管电导的影响

基于紧束缚模型，发展转移矩阵方法研究了单壁碳纳米管的导电性质.研究表明，由于卷曲效应，锯齿型(3k,0)管(k为整数)出现窄的电导沟，其大小与能隙一致.在费米能附近，电子输运不仅与管径和管长紧密相关，而且电子在不同能量下可能出现弹道的、扩散的和经典的三种不同输运特征. 关键词： 碳纳米管 转移矩阵 电导     

Coherent nonlinear transport in quantum rings

While equilibrium properties of mesoscopic systems are well understood, many questions are still debated concerning the non-equilibrium properties, which govern nonlinear transport. Nonlinear transport measurements have been performed on two-terminal semiconductor quantum rings in the open regime, where the rings are used as electron interferometers and show the Aharonov–Bohm effect. We observe a magnetic field asymmetry of the nonlinear conductance, compatible with the non-validity of the Onsager–Casimir relations out-of-equilibrium. In particular, the voltage-antisymmetric part of the nonlinear conductance of these two-terminal devices is not phase rigid, as it is the case for the linear conductance. We show that this asymmetry is directly related to the electronic phase accumulated by the electrons along the arms of the ring and can be tuned using an electrostatic gate.     

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.     

Contact conductance between graphene and quantum wires

The contact conductance between graphene and two quantum wires which serve as the leads to connect graphene and electron reservoirs is theoretically studied. Our investigation indicates that the contact conductance depends sensitively on the graphene-lead coupling configuration. When each quantum wire couples solely to one carbon atom, the contact conductance vanishes at the Dirac point if the two carbon atoms coupling to the two leads belong to the same sublattice of graphene. We find that such a feature arises from the chirality of the Dirac electron in graphene. Such a chirality associated with conductance zero disappears when a quantum wire couples to multiple carbon atoms. The general result irrelevant to the coupling configuration is that the contact conductance decays rapidly with the increase of the distance between the two leads. In addition, in the weak graphene-lead coupling limit, when the distance between the two leads is much larger than the size of the graphene-lead contact areas and the incident electron energy is close to the Dirac point, the contact conductance is proportional to the square of the product of the two graphene-lead contact areas, and inversely proportional to the square of the distance between the two leads.     

Ab-initio electron transport calculations of carbon based string structures

First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Because of their flexibility and reactivity, carbon chains are suitable for structural and chemical functionalizations; they also form stable ring, helix, grid, and network structures. Analysis of electronic conductance of various infinite, finite, and doped string structures reveal fundamental and technologically interesting features. Changes in doping and geometry give rise to dramatic variations in conductance. In even-numbered linear chains, strain induces a substantial decrease of conductance. The double covalent bonding of carbon atoms underlies their unusual chemical, mechanical, and transport properties.