Two Possible Configurations for Silver-C60-Silver Molecular Devices and Their Conductance Characteristics

Coherent electronic transport properties of silver-C60-silver molecular junctions in different configurations are studied using hybrid density function theory. The experimentally measured current flows of （760 molecules adsorbed on the silver surface are well reproduced by theoretical calculations. It is found that the current-voltage characteristics of the molecular junctions depend strongly on the configurations of the junctions. Transmission spectra combined with density of states can help us to understand in depth the transport properties. Different kinds of electrode construction are also discussed. With the help of the calculation, two possible configurations of silver-C60-silver molecular junctions are suggested.     

Weak Gate Effect in 1,3-Benzenedithiol Molecular Device

We introduce a full interaction Hamiltonian method to the generalized quantum chemical approach and apply it to investigate the electron tunneling properties of 1,3-benzenedithiol molecular device. The weak gate effect we calculate is consistent with the experiment. The asymmetric current character mainly comes from the asymmetry of the molecule and the nonlinear responding to the gate electric field.     

Effect of torsion angle on electronic transport through different anchoring groups in molecular junction

By applying nonequilibrium Green's function formalism combined with first-principles density functional theory, we investigate effect of torsion angle on electronic transport properties of 4,^4′-biphenyl molecule connected with different anchoring groups (dithiocarboxylate and thiol group) to Au(111) electrodes. The influence of the HOMO-LUMO gaps and the spatial distributions of molecular orbitals on the quantum transport through the molecular device are discussed. Theoretical results show that the torsion angle plays important role in conducting behavior of molecular devices. By changing the torsion angle between two phenyl rings, namely changing the magnitude of the intermolecular coupling effect, a different transport behavior can be observed in these two systems.     

Effect of intermolecular distance and contact hollow-type on the transport properties of parallel atomic wires

We use non-equilibrium Green's function combined with density functional theory to investigate the electronic transport properties of two parallel molecular wires made of carbon atomic chains (triynes) capped with thiol. The results show that the transport behaviors clearly depend on the intermolecular distance when the two wires are separated by a relatively small distance. However, with increasing the wire spacing, the transport properties are dramatically affected by the molecule-electrode contact hollow-type and insensitive to the intermolecular distance. A quantum interference mechanism is proposed to interpret the contact hollow-type dependence of transport properties at large intermolecular distance.     

Transport Properties of Binary Clusters

We present first-principles studies on the transport properties of small sificon and aluminium clusters： Al2, Si2, Al4 and AlSi sandwiched between two Al （100） electrodes. The variation of the equilibrium conductance as a function of contact distance for these two-probe systems is probed. Our results show that the transport properties are dependent on both the specific nanostructure and the separation distance between the central molecule and the electrodes. For equilibrium transport properties, the clusters with the similar structure show similar transmission spectra at large distances, the small difference can be explained by the electron filling. For current-voltage characteristics, all the clusters show the metallic behaviour at lower bias, however very different non-linear behaviour can be observed at higher bias. For AlSi and Al2, when the distance between the central cluster and the electrodes is 3.5 A, large negative differential resistance （NDR） can be found in the bias range 0.8V～1.4V.     

Tuning of electron transport through a moebius strip: Shot noise

We study electron transport through a moebius strip attached to two metallic electrodes by the use of a Green’s function technique. A parametric approach is used based on the tight-binding model to characterize the electron transport through such a bridge system and it is observed that the transport properties are significantly affected by (a) the transverse hopping strength between the two channels and (b) the strip-to-electrodes coupling strength. In this context we also describe the noise power of the current fluctuations, which provide key information about the electron correlation which is obtained by calculating the Fano factor (F). The knowledge of these current fluctuations gives important ideas for the fabrication of efficient molecular devices.     

Effects of Contact Atomic Structure on Electronic Transport in Molecular Junction

Based on nonequilibrium Green＇s function and first-principles calculations, we investigate the change in molecular conductance caused by different adsorption sites with the presence of additional Au atom around the metal- molecule contact in the system that benzene sandwiched between two Au（111） leads. The motivation is the variable situations that may arise in break junction experiments. Numerical results show that the enhancement of conductance induced by the presence of additional Au is dependent on the adsorption sites of anchoring atom. When molecule is located on top site with the presence of additional Au atoms, it can increase molecular conductance remarkably and present negative differential resistance under applied bias which cannot be found in bridge and hollow sites. Furthermore, the effects of different distance between additional Au and sulfur atoms in these three adsorption sites are also discussed.     

Simulation of Inelastic Electron Tunnelling Spectroscopy on Different Contact Structures in 4,4＇-Biphenyldithiol Molecular Junctions

A first-principles computational method is developed to study the inelastic electron tunnelling spectroscopy （IETS） of 4,4＇-biphenyldithiol molecular junction with three different contact structures between the molecule and electrodes in the nonresonant regime. The obtained distinct IETS can be used to resolve the geometrical structure of the molecular junction. The computational results demonstrate that the IETS has certain selection rule for vibrational modes, where the longitudinal modes with the same direction as the tunnelling current have greatest contribution to the IETS. The thermal effect on the IETS is also displayed.     

Negative differential resistance of TEMPO molecules on Si(1 1 1)

Negative differential resistance (NDR) has been observed for individual 2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO) molecules on Si(1 1 1) in ultra high vacuum (UHV) scanning tunneling microscopy (STM) and spectroscopy (STS) measurements at room temperature. NDR effects were observed exclusively at negative bias voltage using an n-type Si(1 1 1) sample. At 77 K no NDR effects were observed, but the I(V) curves were similar in shape to those recorded on bare Si(1 1 1) sites. TEMPO was observed to adsorb preferentially at corner adatom sites of the Si(1 1 1)-7 × 7 structure. Although the Si(1 1 1)-7 × 7 reconstruction was conserved, local defects were frequently observed in the vicinity of the TEMPO adsorbates.     

Self-Consistent Study of Conjugated Aromatic Molecular Transistors

We study the current through conjugated aromatic molecular transistors modulated by a transverse field. The selfconsistent calculation is realized with density function theory through the standard quantum chemistry software Gaussian03 and the non-equilibrium Green＇s function formalism. The calculated I - V curves controlled by the transverse field present the characteristics of different organic molecular transistors, the transverse field effect of which is improved by the substitutions of nitrogen atoms or fluorine atoms. On the other hand, the asymmetry of molecular configurations to the axis connecting two sulfur atoms is in favor of realizing the transverse field modulation. Suitably designed conjugated aromatic molecular transistors possess different I - V characteristics, some of them are similar to those of metal-oxide-semiconductor field-effect transistors （MOSFET）. Some of the calculated molecular devices may work as elements in graphene electronics. Our results present the richness and flexibility of molecular transistors, which describe the colorful prospect of next generation devices.     

Spin-dependent shot noise of inelastic transport through molecular quantum dots

Here we present a theoretical analysis of the effect of inelastic electron scattering on spin-dependent transport characteristics (conductance, current–voltage dependence, magnetoresistance, shot noise spectrum, Fano factor) for magnetic nanojunction. Such device is composed of molecular quantum dot (with discrete energy levels) connected to ferromagnetic electrodes (treated within the wide-band approximation), where molecular vibrations are modeled as dispersionless phonons. Non-perturbative computational scheme, used in this work, is based on the Green's function theory within the framework of mapping technique (GFT–MT), which transforms the many-body electron–phonon interaction problem into a single-electron multi-channel scattering problem. The consequence of the localized electron–phonon coupling is polaron formation. It is shown that polaron shift and additional peaks in the transmission function completely change the shape of considered transport characteristics.     

Self-assembly of length-tunable gold nanoparticle chains in organic solvents

The one-dimensional coagulation of gold colloidal particles dispersed in organic solvent was investigated with transmission electron microscopy. The results indicate that the length of the nanoparticle chains can be modulated by changing the concentration of the solutions. It was also demonstrated that the wetting of the substrate surface hardly influenced the morphology of the nanoparticle chains, which revealed that the particle chains had been formed in the solution before deposition on the substrates. A general theoretical interpretation is provided to explain the linear coagulation of gold colloidal particles, on the basis of the asymmetrical distribution of the charges absorbed on the surface of the gold colloidal particles, as well as the action of the solvent molecules. Received: 8 April 2002 / Accepted: 1 July 2002 / Published online: 4 December 2002 RID="*" ID="*"Corresponding author. Fax: +86-025/361-9983, E-mail: jhliao@seu.edu.cn     

Logic gates scheme based on Coulomb blockade in metallic nanoclusters with organic ligands

We propose a logic gates scheme based on the electron transfer through metallic nanoclusters linked to organic ligands and discuss theoretically the characteristics needed for practical implementation. As a proof-of-the-concept, we demonstrate the OR, AND and NOT gates and study the performance in terms of temperature, applied voltage, and noise.     

A new approach to the quantized electrical conductance

The quanta of electrical conductance is derived for a one-dimensional electron gas both by making use of the quasi-classical motion of a quantum fluid and by using arguments related to the uncertainty principle. The result is extended to a nanowire of finite cross section area and to electrons in magnetic field, and the quantization of the electrical conductance is shown. An additional application is made to the two-dimensional electron gas.     

Ab initio investigation of the I-V characteristics of the butadiene nano-molecular wires: A light-driven molecular switch

We apply a first-principles computational approach to study a light-sensitive molecular switch. The molecule that comprises the switch can convert between a trans and a cis configuration upon photoexcitation. We find that the conductance of the two isomers varies dramatically, which suggests that this system has potential application as a molecular device. A detailed analysis of the projection of the density of states (PDOS) and the transmission coefficients T(E) of the system reveals the mechanism of the switch.     

Defect-Related Photoresponse and Polarization-Sensitive Photodetection of Single ZnO Nanowires

Defect-related photoconductivity of single ZnO nanowires is investigated. The photoconductivity shows powerlaw dependence with incident green laser intensity due to the defect mechanisms including both recombination centres and traps. The device based on single ZnO nanowire shows a sensitive photoresponse to green light with significant on/off ratios. In addition, the photocurrent ＆ highly sensitive to the polarization of the incident illumination. Therefore, the nanowire may act as a polarized photodetector.     

Magnetostriction and magnetoresistance in nanocontacts

Ni nanocontacts have been grown by electrodeposition using a self-terminating technique in a single electrolyte bath based on nickel sulfate, nickel chloride and boric acid. Resistance measurements performed on different samples presented two kinds of obviously different magnetoresistance effects. The analysis of the data sets showed that magnetostriction might play a key role in magnetoresistance of the electrodeposited Ni nanocontacts.     

Mobility-independent doping in crystalline rubrene field-effect transistors

We report doping effects in an organic semiconductor, crystalline rubrene. Oxygen-related states are introduced (removed) by annealing in oxygen (vacuum), at an elevated temperature. Room temperature stability is found in the resulting effects: (1) about two orders of magnitude increase in carrier density at equilibrium, (2) significant modification of threshold voltages, and (3) an unchanged field-effect mobility in the on-current state. Density of states data are modeled as tunneling from the valence band in the channel region into deep-level acceptors in the adjacent region. These oxygen acceptors are the likely dopant species.     

Electron transport in carbon nanotube quantum dots in an axial magnetic field

The quantum conductance of the quantum dots (QDs) made of two kinds of primary carbon nanotubes (CNTs), i.e., armchair and zigzag CNTs, threaded by an axial magnetic field, has been studied by using the tight binding approximation and constant interaction model. It is found that under increasing axial magnetic field, each conductance shell of the zigzag CNT-QDs could split into two groups with each group of two peaks moving up or down, respectively. And the up- and down-moving two peaks would re-group with other two peaks, down- and up-moving, in the neighboring shell, forming a new four-peak shell, and then re-splitting, re-grouping again due to the Aharonov-Bohm effect, which is in agreement with those of experiments. But, in contrast, the conductance shells of the armchair CNT-QDs do not split by the magnetic field. Our subsequent theoretical studies show further that the above phenomena, i.e., the conductance shell-splitting, re-grouping, and re-splitting again with increasing the magnetic field exist in all the CNT-QDs except for the armchair one.     

First-principles study on the transport properties of phenyl dithiol oligomers

We present first-principles studies on the transport properties of oligomers, polyphenyl dithiol, PP(n)DTs, sandwiched between two Al(1 0 0) electrodes. The variation of the current-voltage curve for PP(2)DT in different tilt angles is investigated systematically. The results indicate that PP(2)DT can be functioned as a molecular switch controlled by molecular conformation. We also study the variation of the equilibrium conductance and current-voltage properties of PP(n)DT as a function of n.