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The ordered alloys of alkali metals (Rb and Cs) and gold (Au) have the B2 (CsCl-type) structure and show a semiconducting property, irrespective to the metallic constituents. Francium (Fr) is classed as an alkali metal and is expected to…
On a gold surface, supramolecules composed of 4-acetylbiphenyl molecules show structural directionality, reproducibility and robustness to external perturbations. We investigate the assembly of those molecules on the Au(111) surface and…
While superconductors are conventionally established by attractive interactions, higher-temperature mechanisms for emergent electronic pairing from strong repulsive electron-electron interactions remain under considerable scrutiny. Here, we…
We theoretically examine the effect of the coupling of the transport electrons to a vibrational mode of the molecule on the ac linear-response conductance of molecular junctions. Representing the molecule by a single electronic state, we…
Catalytically active colloids maintain non-equilibrium conditions in which they produce and deplete chemicals and hence effectively act as sources and sinks of molecules. While individual colloids that are symmetrically coated do not…
In this work, we have studied the permanent electric dipole moments of singly charged aluminium monohalides in their electronic ground state, X$^2\Sigma$, using Kramers-restricted relativistic configuration interaction method. We report our…
Experimental results showing huge negative differential conductance in gold-hydrogen molecular nanojunctions are presented. The results are analyzed in terms of two-level system (TLS) models: it is shown that a simple TLS model cannot…
Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated…
Hybrid organic-inorganic perovskites are exceedingly interesting candidates for new solar energy technologies, for both ground-based and space applications. However, their large-scale production is hampered by the lack of long-term…
Ab initio calculations of phenyl dithiol connected to Au, Ag, Pd, and Pt electrodes are performed using non-equilibrium Green's functions and density functional theory. For each metal, the properties of the molecular junction are considered…
Controlled assembly of active-passive colloidal mixtures offers a route to reconfigurable microscale machines, but their self-assembly pathways remain poorly understood. We study the directed assembly of metallo-dielectric Janus particles…
Binding of particles through weak (non-covalent) interactions plays a central role in multiple modern disciplines, from Cooper pairing of electrons in superconductivity to formation of supramolecules in biochemistry. Optical solitons, which…
Because of its promising contribution to the bottom-up approach for nanofabrication of complex molecular architectures, self-organization is widely studied nowadays. Numerous studies have tackled supramolecular chirality or low-dimensional…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
We investigate the formation of weakly bound, electronically excited, heteronuclear 6Li40K* molecules by single-photon photoassociation in a magneto-optical trap. We performed trap loss spectroscopy within a range of 325 GHz below the…
We present linear ensembles of dangling bond chains on a hydrogen terminated Si(100) surface, patterned in the closest spaced arrangement allowed by the surface lattice. Local density of states maps over a range of voltages extending…
We study the variation of electron transmission through Au-S-benzene-S-Au junctions and related systems as a function of the structure of the Au:S contacts. For junctions with semi-infinite flat Au(111) electrodes, the highly coordinated…
For several years the electronic structure properties of the novel two-dimensional system silicene have been studied extensively. Electron transport across metal-silicence junctions, however, remains relatively unexplored. To address this…
We investigate from first-principles the change in transport properties of a two-dimensional azobenzene monolayer sandwiched between two Au electrodes that undergoes molecular switching. We focus on transport differences between a…
Metal-string complexes in the quasi-1D framework may play an important role in molecular electronics by serving not only as nanoscale interconnects but also as active functional elements for nanoelectronic devices. However, because of the…