Related papers: The Smallest Molecular Switch
We propose diatomic molecules built from gold and carbon-group atoms as promising candidates for optical cycling and precision measurements. We show that this class of molecules (AuX, X = C, Si, Ge, Sn, Pb) features laser-accessible…
Equilibrium structure, local densities of states, and electronic transport in a gold nanowire made of a four-atom chain supported by two gold electrodes, which has been imaged recently by high-resolution electron microscopy, and chemical…
We present a theoretical study of the magnetic properties of dicyclopentadienyl metallocene and phthalocyanine molecules, that contain the transition metal atoms M = Fe, Co, Ni, Cu, Zn, Ir, Pt and Au. Our most important prediction is that…
Alkaline-earth-like transition-metal atoms such as Zn and Cd are promising candidates for precision measurements and quantum many-body physics experiments. Here, we theoretically investigate the properties of diatomic molecules containing…
Anisotropic particles oriented in a specific direction can act as artificial atoms and molecules, and their controlled assembly can result in a wide variety of ordered structures. Towards this, we demonstrate the orientation transitions of…
In contrast to the static operations of conventional semiconductor devices, the dynamic conformational freedom in molecular devices opens up the possibility of using molecules as new types of devices such as a molecular conformational…
Shrinking spintronic devices to the nanoscale ultimately requires localized control of individual atomic magnetic moments. At these length scales, the exchange interaction plays important roles, such as in the stabilization of…
Nanomechanical shuttles transferring small groups of electrons or even individual electrons from one electrode to another offer a novel approach to the problem of controlled charge transport. Here, we report the fabrication of…
Recent advances in tuning the correlated behavior of graphene and transition-metal dichalcogenides (TMDs) have opened a new frontier in the study of many-body physics in two dimensions and promise exciting possibilities for new quantum…
We present a theoretical study of the electronic transport through single-molecule junctions incorporating a Pt6 metal cluster bound within an organic framework. We show that the insertion of this molecule between a pair of electrodes leads…
Transition metal dichalcogenides (TMDs) exist in various crystal structures with semiconducting, semi-metallic, and metallic properties. The dynamic control of these phases is of immediate interest for next generation electronics such as…
We investigate, by means of first-principles calculations, structural and transport properties of junctions made of symmetric dithiolated molecules placed between Au electrodes. As the electrodes are pulled apart, we find that it becomes…
We study the optical properties of small gold chains doped with different transition metal (TM) atoms (Ni,Rh,Fe) by using the time-dependent density-functional theory (TDDFT) approach. The optical absorption spectrum of such systems…
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…
We present a model of the molecular transistor, operation of which is based on the interplay between two physical mechanisms, peculiar to open quantum systems that act in concert: PT-symmetry breaking corresponding to coalescence of…
We report the stability and electronic structures of the boron nitride nanotubes (BNNTs) with diameters below 4 A by semi-empirical quantum mechanical molecular dynamics simulations and ab initio calculations. Among them (3,0), (3,1),…
We study electrical properties of Taxol-stabilised microtubule (MT) ensembles in a droplet of water. We demonstrate that the MT droplets act as electrical switches. Also, a stimulation of a MT droplet with a positive fast impulse causes…
Low-temperature scanning tunneling microscopy is used here to study dynamic bonding of gold atoms on surfaces under low coordination conditions. In the experiments, using an atomically-sharp gold tip, a gold adatom is deposited onto a gold…
Benzobisthiadiazoles (BBTs) are promising organic semiconductors for applications in field effect transistors and solar cells, since they possess a strong electron-accepting character. Thereby the electronic structure of organic/metal…
Single molecular electrets exhibiting single molecule electric polarization switching have been long desired as a platform for extremely small non-volatile storage devices, although it is controversial because of the poor stability of…