Study on the electronic transport properties of the C14 monocyclic ring: The first-principles calculations

The transport properties of C₁₄ monocyclic ring sandwiched between two Al(1 0 0) electrodes are investigated by first-principle calculations. The variation of the equilibrium conductance as the function of the separation distance between the molecule and the electrodes is studied. C₁₄ monocyclic ring shows metallic behavior according to the calculated equilibrium conductance. Electron transmission occurs through the lowest unoccupied molecular orbital (LUMO). With gate-voltage applied, it is found that the positive and negative gate-voltages can bring very different effect on the variation of equilibrium conductance. We also calculate the effects of adsorbing other atoms on the carbon ring such as oxygen and sulfur atoms. The results indicate that adsorption of this kind of electron-accepting impurity will decrease the conductance of the system.     

钽硅团簇电子输运性质的第一性原理研究

利用基于密度泛函理论和非平衡格林函数的第一性原理方法,对位于两段半无限长铝导线之间的TaSi₃团簇的电子输运性质进行了研究.研究表明：该团簇分子投影自洽哈密顿量的8态和9态决定着系统在小偏压下的输运特性.TaSi₃团簇的平衡态电导对团簇与电极间距离的变化十分敏感,当距离小于0.35 nm时,平衡态电导随之剧烈的振荡;当距离大于0.35 nm后,平衡态电导迅速减小.在-1—1 V偏压下,团簇表现出一定的电压-电流非对称整流特性,在0.3—0.4 V的偏压下,观察到了该团簇的负微分电导特性. 关键词： 铝/钽硅混合团簇/铝分子结 电子输运 密度泛函理论 非平衡格林函数     

Quantum Thermal Transport through Extremely Cold Dielectric Chains

In the framework of Green＇s function theory out of equilibrium, a Landauer-Buttiker （LB） formula for thermal conductance is derived. A simplified model for describing extremely cold dielectric chains is proposed for the first time. Further we apply the present LB formula for studying thermal conductance at low-lying modes, emerging in dielectric atom chains. We find that quantum thermal conductance undergoes an anomalous transition due to new quasiparticle excitations, resulting from nonlinear atom-atom interactions. This theoretical prediction is in excellent agreement with a high-accuracy measurement to thermal conductance quantum.     

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.     

电极构型及其耦合模式对有机分子电输运性质的影响

选取两种不同的电极构型及其耦合模式,利用从头算理论和弹性散射格林函数的方法,对有机分子对苯二甲氰的电输运性质进行理论研究和对比分析.计算结果表明,不同构型及其耦合在分子的耦合属性、电子输运谱、开启电压位置、电导平台的分布以及电流的响应等方面存在明显不同,改变电极间距也会对各种构型分子体系的耦合系数、电导平台高度和电流的大小产生影响.     

Interwall conductance in double-walled armchair carbon nanotubes

The dependence of the interwall conductance on distance between walls and relative positions of walls are calculated at the low voltage by Bardeen method for (n,n)@(2n,2n) double-walled carbon nanotubes (DWCNTs) with n=5,6,…,10. The calculations show that interwall conductance does not depend on temperature (for T?500 K) and current-voltage characteristic is linear. The conductance decreases by 6 orders of magnitude when the interwall distance is doubled. Thus, depending on the interwall distance, DWCNTs can be used as temperature stable nanoresistors or nanocapacitors.     

Tunability of the Kondo effect in an asymmetrically tunnel coupled quantum dot

The transport properties of a single quantum dot were measured at low temperature in a regime of strong asymmetric tunnel coupling to leads. By tuning this asymmetry, the two parameters of the Kondo effect in a quantum dot, the Kondo temperature and the zero-bias zero-temperature conductance, were independently controlled. A careful analysis of the Coulomb energies and of the tunnel couplings was performed. It allowed an estimate of the Kondo temperature independently of its value obtained via the temperature dependence of the conductance. Both are in good agreement. We finally compared our experimental data with an exact solution of the Kondo problem which provides the dependence of the differential conductance on temperature and source-drain voltage. Theoretical expectations fit quite well our experimental data in the equilibrium and out-of-equilibrium regimes.     

硅纳米结点电子输运性质的计算

运用第一性原理密度泛函理论结合非平衡格林函数方法,对3个Si原子构成的直线链耦合在Au(100)面形成的三明治结构的纳米结点的电子输运进行计算.结果得到结点电导随距离的变化,当d_z=1.584 nm时,结合能最小,结构最稳定,此时Si-Si键长为0.216 nm,Si-Au键长为0.227 nm,电导为0.729 G₀(G₀=2e²/h),其电子传输通道主要由Si原子的p_x、p_y轨道电子构成;随着外电压的增大,结点的电导减小,而其I-V曲线表现出线性特征.     

Lattice Boltzmann Simulations of Particle-Particle Interaction in Steady Poiseuille Flow

The moving behaviour of two- and three-particles in a pressure-driven flow is studied by the lattice Boltzmann simulation in two dimensions. The time-dependent values, including particles＇ radial positions, translational velocities, angular velocities, and the x-directional distance between the particles are analysed extensively. The effect of flow Reynolds number on particle motion is also investigated numerically. The simulation results show that the leading particle equilibrium position is closer to the channel centre while the trailing particle equilibrium position is closer to the channel wall. If Reynolds number Re is less than 85.30, the larger flow Reynolds number results in the smaller x-directional equilibrium distance, otherwise the x-directional distance increases almost linearly with the increase of time and the particles separate finally. The simulation results are helpful to understand the particle-particle interaction in suspensions with swarms of particles.     

Quantum transport through STM-lifted single PTCDA molecules

Using a scanning tunneling microscope we have measured the quantum conductance through a PTCDA molecule for different configurations of the tip–molecule–surface junction. A peculiar conductance resonance arises at the Fermi level for certain tip to surface distances. We have relaxed the molecular junction coordinates and calculated transport by means of the Landauer/Keldysh approach. The zero bias transmission calculated for fixed tip positions in lateral dimensions but different tip–substrate distances show a clear shift and sharpening of the molecular chemisorption level on increasing the STM–surface distance, in agreement with experiment.     

Photodetachment of a Negative Hydrogen Molecular Ion near an Interface

Photodetachment of a negative hydrogen molecular ion near an interface is studied by using the two-centre model and the closed orbit theory. The calculation results show that the photodetachment cross section is related to the distance between the two centres in the H₂^- and different molecular ion-interface distances. The comparison between the cross section of H₂^- near an interface with the section of Hˉ shows that at the equilibrium distance of two centres and at low photon energy, the photodetachment cross section of H₂^- is about twice the cross section of Hˉ, which shows that the interference of the two nuclei is very strong; when the distance between the two centres is large, the section of H₂^- is almost the same as the cross section of Hˉ near one interface, which indicates that the interference effect of the two centres anishes.     

Correlation of interfacial bonding mechanism and equilibrium conductance of molecular junctions

We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111) junction were identified by ab initio calculation, confirmed by a recent experiment, which, we showed, critically control charge conduction. It was found, for Au/BDT/Aujunctions, the hydrogen atom, bound by a dative bond to the Sulfur, is energetically non-dissociativeafter the interface formation. The calculated conductance and junction breakdown forces of H-non-dissociative Au/BDT/Au devices are consistent with the experimental values, while the H-dissociated devices, with the interface governed by typical covalent bonding, give conductance more than an order of magnitude larger. By examining the scattering states that traverse the junctions, we have revealed that mechanical and electric properties of a junction have strong correlation with the bonding configuration. This work clearly demonstrates that the interfacial details, rather than previously believed many-body effects, is of vital importance for correctly predicting equilibrium conductance of molecular junctions; and manifests that the interfacial contact must be carefully understood for investigating quantum transport properties of molecular nanoelectronics.     

Conductance through strongly interacting rings in a magnetic field

We study the conductance through finite Aharonov-Bohm rings of interacting electrons weakly coupled to non-interacting leads at two arbitrary sites. This model can describe an array of quantum dots with a large charging energy compared to the interdot overlap. As a consequence of the spin-charge separation, which occurs in these highly correlated systems, the transmittance is shown to present pronounced dips for particular values of the magnetic flux piercing the ring. We analyze this effect by numerical and analytical means and show that the zero-temperature equilibrium conductance in fact presents these striking features which could be observed experimentally.     

Au-Si_(60)-Au分子结电子输运性质的理论计算

运用密度泛函理论对Si60团簇的结构进行几何优化,得到基态结构是一个直径为1.131 nm,平均键长为0.239 nm,分子最低未占据轨道与最高占据轨道能量差即能隙值为0.72 eV,具有C1点群的空心笼状结构.然后把它与两半无限的Au(100)-4×4电极相连构成Au-Si60-Au三明治结构分子结点,运用密度泛函理论结合非平衡格林函数的方法对其电子输运性质进行了第一性原理计算.当两电极的距离为1.74 nm时,分子结点的平衡电导为1.93G0(G0=2e2/h),然后在-2.0—2.0 V的电压范围内,计算了不同电压下的电导与电流,得到其I-V曲线成近线性关系,从分子前线轨道与透射谱分析了Si60分子的电子输运特性,讨论了电荷转移量与电导之间的关系.     

Kondo effect in a double quantum-dot molecule under the effect of an electric and magnetic field

Electron tunneling through a double quantum-dot molecule, in the Kondo regime, under the effect of a magnetic field and an applied voltage, is studied. This system possesses a complex response to the applied fields characterized by a tristable solution for the conductance. The different nature of the solutions are studied in and out thermodynamical equilibrium. It is shown that the interdot coupling and the fields can be used to control the region of multistability. The mean-field slave-boson formalism is used to obtain the solution for the problem.     

耦合形貌对Si4团簇电子输运影响的第一性原理计算

运用密度泛函理论与非平衡格林函数相结合的方法,对Si₄团簇与Au （100）-3×3两电极以顶位-顶位、顶位-空位、空位-空位三种形貌相连构成的Au-Si₄-Au纳米结点的拉伸过程进行第一性原理模拟,计算不同构型纳米结点在不同距离的电导和结合能.讨论耦合形貌、距离对结点电导的影响,结合能的计算表明三种不同耦合形貌结点存在稳定平衡结构,其平衡电导分别为0.71 G₀、0.96 G₀和2.44 G₀,且在-1.2 V~1.2 V的电压范围内,三种不同耦合形貌结点稳定结构表现出类似金属的导电特性,其I-V关系都近似为直线.计算结果表明Si₄团簇与电极的耦合形貌、两极距离对纳米结点电子输运有重要影响.     

Design and First-principles Study of a Fullerene Molecular Device

By using open-ended armchair （6, 6） single-wall carbon nanotubes as electrodes, we investigate the electron transport properties of an all-carbon molecular junction based on the C82 molecule. We find the most stable system among different isomers by performing structural optimization calculations of the Cs2 isomers and the C82 extended molecules. The calculated results show that the C82 -C2 （3） isomer and the C82 extended molecule with C82-C2 isomer are most stable. For the all-carbon hybrid system consisting of C82-C2 extended molecules, it is shown that the Landauer conductance can be tuned over several orders of magnitude both by changing the distance between two electrodes and by changing the orientation of the C82 molecule or rotating one of the tubes around the symmetry axis of the system at a fixed distance. Also, we find the most stable distance between two electrodes from the total energy curve. This fact could make this all-carbon molecular system a possible candidate for a nanoelectronic switch. Moreover, we interpret the conductance mechanism for such a molecular device.     

有机分子结构对其电输运性质的影响

利用从头算理论和弹性散射格林甬数的方法,对有机分子1,4.苯二硫酚(benzene-1,4-dithiol)、4,4二巯基联苯(4,4-biphenyldithiol)、4,4:二巯基联苯醚(bis-(4-mercaptonphenyl)-ether)以及对苯二甲氰(1,4-phenylene diisocy-anide)的电子输运性质进行了理论研究和比较分析.结果显示前三种巯基分子在开启电压位置、电导的平台效应和电流的线性响应等方面有相似性,其中1,4-苯二硫酚分子的电输运性能优越于其他两个分子,但氰基分子对苯二甲氰却有较明显的区别.     

Bifurcations of mixed-mode oscillations in a stellate cell model

Experimental recordings of the membrane potential of stellate cells within the entorhinal cortex show a transition from subthreshold oscillations (STOs) via mixed-mode oscillations (MMOs) to relaxation oscillations under increased injection of depolarizing current. Acker et al. introduced a 7D conductance based model which reproduces many features of the oscillatory patterns observed in these experiments. For the first time, we present a comprehensive bifurcation analysis of this model by using the software package AUTO. In particular, we calculate the stable MMO branches within the bifurcation diagram of this model, as well as other MMO patterns which are unstable. We then use geometric singular perturbation theory to demonstrate how the bifurcations are governed by a 3D reduced model introduced by Rotstein et al. We extend their analysis to explain all observed MMO patterns within the bifurcation diagram. A key role in this bifurcation analysis is played by a novel homoclinic bifurcation structure connecting to a saddle equilibrium on the unstable branch of the corresponding critical manifold. This type of homoclinic connection is possible due to canards of folded node (folded saddle-node) type.     

Detection of interaction-induced nonlocal effects using perfectly transmitting nanostructures

We consider one-dimensional transport through an interacting region in series with a point-like one-body scatterer. When the conductance of the interacting region is perfect, independently of the interaction strength, a nonlocal interaction effect yields a total conductance of the composed system that depends on the interaction strength and is lower than the transmission of the one-body scatterer. This qualitative nonlocal effect allows to probe the dressing cloud of an interacting system in ideal noninteracting leads. The conductance correction increases with the strength of the interaction and the reflection of the one-body scatterer (attaining relative changes >50%), and decreases with the distance between the interacting region and the one-body scatterer. Scaling laws are obtained and possible experimental realizations are suggested.