相关论文: Quantum Conductance and Electronic Properties of L…

We report self-assembly and phase transition behavior of lower diamondoid molecules and their primary derivatives using molecular dynamic (MD) simulation and density functional theory (DFT) calculations. Two lower diamondoids (adamantane…

Applying ab initio calculation and molecular dynamics simulation methods, we have been calculating and predicting the essential self-assemblies and phase transitions of two lower diamondoids (adamantane and diamantane), three of their…

We measure the conductance of amine-terminated molecules by breaking Au point contacts in a molecular solution at room temperature. We find that the variability of the observed conductance for the diamine molecule-Au junctions is much less…

In this review paper we introduce at first the cage nature of diamondoid molecules, the variety of their crystalline lattice structures, the nature of their structural isomers, their stereoisomers, and their other molecular specificities.…

Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps,…

We measure the low bias conductance of a series of substituted benzene diamine molecules while breaking a gold point contact in a solution of the molecules. Transport through these substituted benzenes is by means of nonresonant tunneling…

Devices made of few molecules constitute the miniaturization limit that both inorganic and organic-based electronics aspire to reach. However, integration of millions of molecular junctions with less than 100 molecules each has been a long…

We performed a first principles investigation on the structural, electronic, and optical properties of crystals made of chemically functionalized adamantane molecules. Several molecular building blocks, formed by boron and nitrogen…

Systems of quantum dots (QD) connected to leads exhibit periodic conductance peaks as a function of gate voltage arising from the Coulomb blockade effect \cite{review1,review2,review3}. Much effort goes into minimizing the size of QDs and…

The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…

Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…

The electrical transport properties of atomic-scale conductors are reviewed, with an emphasis on the relations of this problem with studies on quantum size effects in metallic clusters. A brief introduction is given of the natural formalism…

The electronic transport through a parallel double quantum-dot molecule attached asymmetrically to leads is studied under a magnetic field. We model the system by means of a non interacting two-impurity Anderson Hamiltonian. We find that…

A full three-dimensional model for the calculation of the electronic structure of semiconductor quantum dots (QD) and molecules (QDM) grown on high index surfaces and/or in the presence of an external magnetic field is presented. The strain…

We have performed a dielectric investigation of the ionic charge transport and the relaxation dynamics in plastic-crystalline 1-cyano-adamantane (CNA) and in two mixtures of CNA with the related plastic crystals adamantane or 2-adamantanon.…

In this letter, we study the structure-transport property relationships of small ligand intercalated DNA molecules using a multiscale modelling approach where extensive ab-initio calculations are performed on numerous MD-simulated…

We present a theoretical study of the transport characteristics of molecular junctions, where first-row diatomic molecules are attached to (001) gold and platinum electrodes. We find that the conductance of all of these junctions is of the…

We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…

Coherent electronic transport through individual molecules is crucially sensitive to quantum interference. Using exact diagonalization techniques, we investigate the zero-bias and zero-temperature conductance through $\pi$-conjugated…

In transport experiments the quantum nature of matter becomes directly evident when changes in conductance occur only in discrete steps, with a size determined solely by Planck's constant h. The observations of quantized steps in the…