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     

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     

范德华力对双壁碳纳米管轴向压缩屈曲行为的影响

使用分子动力学方法研究几种不同半径尺寸的单壁碳纳米管组成的双壁碳管，预测了其初始稳定构型；分析了其自由弛豫阶段的特征；并模拟了它们在轴向压缩载荷作用下的屈曲行为；研究了不同层间距导致的范德华力变化对屈曲行为的影响.采用Tersoff-Brenner势描述单壁碳纳米管内原子间作用，Lennard-Jones势描述内外层间的范德华相互作用.计算结果表明：在通常意义下的双壁管间距(约0.34 nm)外还可以存在稳定的双壁碳管构型，并且这些新的稳定构型表现出了不同的力学性质. 关键词： 双壁碳纳米管 分子动力学 屈曲     

公度双壁碳纳米管层间耦合对其场发射特性影响的研究

采用紧束缚能带理论，利用所提出的考虑卷曲效应的紧束缚能量哈密顿量，建立了公度双壁碳纳米管(DWNT)的能带结构模型；基于碳纳米管(CNT)发射电流与其能带结构的相关性，定量分析了公度DWNT的层间耦合作用对其场发射电流的影响.结果表明：在层间耦合作用下，DWNT的带结构中部分简并能级发生劈裂，同时使禁带宽度发生改变.前一个因素增加了电子发射的通道，后一个因素改变价带中参与发射的电子数量，导致在一定外电场下，DWNT与其外层的SWNT相比，场发射电流有一定程度的增加，且半导体性管发射电流增幅比金属性管大，在 关键词： 公度双壁碳纳米管 能带结构 层间耦合作用 卷曲效应     

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.     

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[-1.0V, 1.0V], [-0.5V, 0.5V] 和[-0.25V, 0.25V], 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 1.25V, 0.625V和 0.125V. 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.     

氮掺杂手性碳纳米管的电子结构和输运特性的理论研究

运用第一性原理的密度泛函理论,结合非平衡格林函数,研究了氮原子取代掺杂手性单壁(6,3)碳纳米管的电子结构和输运特性.计算结果表明:不同构形和不同数目的氮原子取代掺杂对手性碳管的输运性质有很复杂的影响.研究发现,氮原子掺杂明显改变了碳管的电子结构,使金属型手性碳管的输运性能降低,电流-电压曲线呈非线性变化,而且输运性能随着杂质原子间间距的变化而发生显著改变.在一定条件下,金属型碳管向半导体型转变. 关键词： 手性单壁碳纳米管 氮掺杂 电子结构 输运性能     

双壁碳纳米管电浸润现象的分子动力学模拟

在单壁碳纳米管电浸润现象原子模拟的基础上，对双壁碳纳米管的电浸润现象进行了计算机模拟.运用经典分子动力学方法结合一个宏观的电毛细管模型模拟了双壁碳纳米管在水银中的电浸润过程，对不同内管尺寸情况下的浸润现象作了研究和比较.计算结果表明双壁碳管和单壁碳管的电浸润过程存在很大的不同，双壁碳管的内管在电浸润过程中起到重要的作用：当改变双壁碳管中内管的尺寸时，浸润现象会产生很大的改变. 关键词： 双壁碳纳米管 电浸润 分子动力学     

准一维纳米线电子输运的梯度无序效应

考虑实际体系的梯度无序和结散射,发展格林函数矩阵分解消元方法,研究了准一维纳米线的电子输运性质. 结果表明,由于结散射,电导随能量呈现振荡行为,无序的引入破坏了电子相干性,在低无序度区平均电导呈现异常增加,呈现一个新的电导峰. 当表面存在无序但无梯度衰减时,体系的平均电导随无序度增强先减后增,出现类局域-退局域性转变. 当表面无序线性衰减时,平均电导在强无序区稍有增加,而当表面无序高斯型衰减时,平均电导指数衰减,类局域-退局域性转变消失,不同于以前的理论预言. 研究结果对准一维纳米线电子器件的结构设计和应用有指导作用. 关键词： 准一维纳米线 梯度无序 电子输运     

磁台阶势垒结构中二维电子气的自旋极化输运

运用散射矩阵方法，研究了台阶磁势垒量子结构中二维电子气的隧穿输运性质.结果表明：在零偏压下，电子传输概率的自旋极化曲线随入射能量的增加而振荡衰减；随着磁台阶数的增加，电子传输概率的自旋极化度最大值减小，同时电子传输概率的自旋极化度振荡衰减也越来越慢；随着磁台阶的总宽度增加，电子传输概率的自旋极化曲线出现更明显的振荡，电子隧穿磁台阶势垒表现出明显的量子尺寸效应；在偏置电压的作用下，电子传输概率的自旋极化度在宽广的入射能量区出现明显的振荡增大，电子隧穿磁台阶势垒表现出更明显的自旋过滤效应. 关键词： 磁台阶势垒 自旋极化 自旋过滤     

Incommensurate–commensurate transition and nanoscale domain-like structure in iron doped Ti–Ni shape memory alloys

Precursor phenomena of displacive transformation have been studied by optical and transmission electron microscope observation and X-ray diffraction of Ti–(50???x)Ni–xFe (x?=?2,?4,?6,?8 in at.%) alloys. We found that a Ti–44Ni–6Fe alloy exhibits a second-order-like incommensurate–commensurate transition without latent heat and discontinuity in lattice parameters. In other words, diffuse scatterings appear in an electron diffraction pattern at an incommensurate position on cooling; they move gradually towards 1/3? 110? as the temperature decreases and lock into the commensurate position at 180?K. The commensurate phase is not expanded along one of the ? 111? directions, unlike the R-phase formed by a first-order transformation in Ti–48Ni–2Fe and Ti–46Ni–4Fe alloys. In addition, the commensurate phase shows a nanoscale domain-like structure, which is inherited from the incommensurate state of the parent phase. Thus, the anomalies in physical properties observed in the incommensurate state are most likely the precursor phenomena of the commensurate phase in the Ti–44Ni–6Fe alloy. In the case of a Ti–42Ni–8Fe alloy, the incommensurate state remains even at 19?K.     

n-type and p-type double-walled carbon nanotube field-effect transistors based on charge-transfer modulation

Electrical transport properties of double-walled carbon nanotubes (DWNTs) are modulated by encapsulating alkali-metal Cs atom or C₆₀ molecules via a plasma ion-irradiation method. The pristine DWNTs are found to exhibit ambipolar semiconducting behavior due to their small bandgap. In contrast, Cs and C₆₀ encapsulated DWNTs exhibit high performance unipolar n-type and p-type semiconducting behavior since they can operate as an electron donor and acceptor, respectively. Moreover, by controlling the filling level, p–n junction is found to be formed in DWNTs by Cs encapsulation. Our results indicate that DWNTs have great potential as building blocks for various electronic nano devices. PACS 73.63.Fg; 73.63.-b; 61.48.+c     

Comparative study of ESR spectra in incommensurate antiferromagnets

The electron spin resonance is studied for noncollinear low-dimensional antiferromagnets RbMnBr₃ and RbFe(MoO₄)₂ in a wide range of frequencies and fields. Both compounds have incommensurate spin structures appearing due to a low-symmetry distortion of an ideal hexagonal crystal lattice. Magnetic field applied in the spin plane induces a first-order transition into the commensurate phase. The low-energy resonance branch corresponding to a uniform oscillation of the spin system in the easy plane is observed in the two compounds in both incommensurate and commensurate phases, with a dramatic change of the spectra taking place near the transition field. The resonance spectrum of a nearly commensurate spin structure with long-wave modulations is analyzed in clean and dirty limits in the framework of a hydrodynamic approach. The resonance branch with steep field dependence in the incommensurate state is attributed to the acoustic mode with the gap resulted from pinning of local domain walls (discommensurations) on defects of the crystal structure.     

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.     

Linking chiral indices and transport properties of double-walled carbon nanotubes

We performed in situ transport measurements in a transmission-electron microscope (TEM) on individual double-walled carbon nanotubes (DWNT). Using selected-area electron diffraction, the chiral indices of the two tubes constituting the DWNTs were determined through careful comparison with theory. We discuss the case of a DWNT whose two tubes have a gap at half filling and show a finite density of delocalized state at the Fermi level. The exact determination of chiral indices should be reachable in any transport-measurement experiment with samples that allow TEM characterization.     

Atomic correlation between adjacent graphene layers in double-wall carbon nanotubes

Atomic correlation between adjacent graphene layers was elucidated for double-wall carbon nanotubes (DWNTs) through a chiral index assignment of two nested nanotubes by high-resolution transmission electron microscopy. Our analysis provides a rather constant diameter difference close to 0.75 nm but no chiral angle correlation between the constituent nanotubes in the concentric DWNTs. The local atomic correlation as a commensurate graphene stacking was repeatedly found in eccentric DWNTs and circumscribed nanotubes, which should lead to elastic deformation and bundling of nanotubes.     

Helicity and electron-correlation effects on transport properties of double-walled carbon nanotubes

Starting from selection rules for intershell tunneling in double-walled nanotubes with commensurate (c-DWNTs) and incommensurate (i-DWNTs) shells, we show that for i-DWNTs the coupling is negligible between lowest energy subbands, but it becomes important as the higher subbands become populated. In turn the elastic mean-free path of i-DWNTs is reduced for increasing energy, with additional suppression at subband onsets and crossings. At low energies, a Luttinger liquid theory for DWNTs with metallic shells is derived. Interaction effects are more pronounced in i-DWNTs than in c-DWNTs.     

Energy dissipation in gigahertz oscillators from multiwalled carbon nanotubes

Using atomistic models and molecular dynamics simulations, interlayer corrugation and resistant force in a biwalled carbon nanotube are shown to be strongly dependent upon the morphology combination of the bitube. Consequently, energy dissipation in a commensurate (e.g., armchair/armchair or zigzag/zigzag) bitube oscillator is found to be much larger than that in an incommensurate (e.g., zigzag/armchair) oscillator, resulting in a decay of oscillation amplitude within a few nanoseconds in the commensurate bitube and several tens of nanoseconds in the incommensurate bitube.     

Smoothest bearings: interlayer sliding in multiwalled carbon nanotubes

The well-defined geometry and extreme structural anisotropy of a multiwalled carbon nanotube can bring qualitatively new features to its nanometer-scale tribology. Efficient cancellation of registration-dependent interactions in incommensurate tubes (and also, surprisingly, certain axial commensurate tubes) can induce extremely small and nonextensive shear strengths.     

Incommensurate structure in the lattice-gas ANNNI model

The phase diagram of the two-dimensional lattice-gas ANNNI model is investigated using the cluster transfer-matrix method. The numerical calculations have shown commensurate, disordered, and floating incommensurate phases. The properties of the incommensurate phase are studied in detail and the position of the Lifshitz point is discussed.