相关论文: The Smallest Molecular Switch
Energies of ns[1/2] (n= 6-9), np[j] (n = 6-8), nd[j] (n= 6-7), and 5f[j] states in neutral Au and Au-like ions with nuclear charges Z = 80 - 83 are calculated using relativistic many-body perturbation theory. Reduced matrix elements,…
Bilayer borophene, very recently synthesized on Ag and Cu, possesses extremely flat large surface and excellent conductivity. Besides, the van der Waals gap of bilayer borophene can be intercalated by metal atoms, thereby tailoring the…
Recent years have shown steady progress in research towards molecular electronics [1,2], where molecules have been investigated as switches [3-5], diodes [6], and electronic mixers [7]. In much of the previous work a Scanning Tunnelling…
Scanning tunneling microscopy (STM) can be used to detect inelastic spin transitions in magnetic nano-structures comprising only a handful of atoms. Here we demonstrate that STM can uniquely identify the electrostatic spin crossover effect,…
Metal-insulator transitions in two dimensional materials represent a great opportunity for fast, low energy and ultra-dense switching devices. Due to the small energy difference between its semimetallic and semiconducting crystal phases,…
From first-principles calculations, we predict that transition metal (TM) atom doped silicon nanowires have a half-metallic ground state. They are insulators for one spin-direction, but show metallic properties for the opposite spin…
We present a microscopic model, describing current-driven switching in metallic atomic-size contacts. Applying a high current through an atomic-size contact, creates a strong electronic nonequilibrium that excites vibrational modes by…
Conductance switching has been reported in many molecular junction devices, but in most cases has not been convincingly explained. We investigate conductance switching in Pt/stearic acid monolayer/Ti devices using pressure-modulated…
Low-energy structures are found on the potential energy surfaces of the neutral, cationic, and anionic gold clusters Au_{5 \leq n \leq 8}^Z (Z = 0, \pm) and on the neutral potential energy surface of Au_9. These structures provide insights…
Structural transformations, electronic spectra and ballistic transport in pulled gold nanowires are investigated with ab initio simulations, and correlated with recent measurements. Strain-induced yield of an initial double-strand wire…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
This mini review focuses on conductance measurements through molecular junctions containing few tens of molecules, which are fabricated along two approaches: (i) conducting atomic force microscope contacting a self-assembled monolayers on…
Ordered phases such as charge- and spin-density wave state accompany either full or partial gapping of Fermi surface (FS) leading a metal-insulator or metal-metal transition (MMT). However, there are examples of MMT without any signatures…
We propose a mechanism which allows one to control the transmission of single electrons through a molecular junction. The principle utilizes the emergence of transmission sidebands when molecular vibrational modes are coupled to the…
Gold nanoclusters encapsulated with organic molecules are of great interest for its possible applications in the fields of molecular electronics, catalysis and medical science. Here we demonstrate that monolayer and bilayer films of…
Self-assembled functionalized nano particles are at the focus of a number of potential applications, in particular for molecular scale electronics devices. Here we perform experiments of self-assembly of 10 nm Au nano particles (NPs),…
Molecular nanowires in which a single molecule bonds chemically to two metal electrodes and forms a stable electrically conducting bridge between them have been studied intensively for more than a decade. However the experimental…
The electrostatic behaviour of an 1,3-Cyclobutadiene (C$_{4}$H$_{4}$) based Single Molecular Transistor (SMT) has been investigated using the first principle calculation based on Density functional Theory and non-equilibrium Green's…
Precise control of spin states and spin-spin interactions in atomic-scale magnetic structures is crucial for spin-based quantum technologies. A promising architecture is molecular spin systems, which offer chemical tunability and…
A new azobenzene-thiophene molecular switch is designed, synthesized and used to form self-assembled monolayers (SAM) on gold. An "on/off" conductance ratio up to 7x1E3 (with an average value of 1.5x1E3) is reported. The "on" conductance…