Related papers: Metallic bonds become molecular-like in atomic-siz…
The unusual structural stability of gold nanowires at large separations of gold atoms is explained from first-principles quantum mechanical calculations. We show that undetected light atoms, in particular hydrogen, stabilize the…
The formation of gold nanowires in vacuum at room temperature reveals a periodic spectrum of exceptionally stable diameters. This is identified as shell structure similar to that which was recently discovered for alkali metals at low…
Metal nanowires exhibit a number of interesting properties: their electrical conductance is quantized, their shot-noise is suppressed by the Pauli principle, and they are remarkably strong and stable. We show that many of these properties…
The mechanical properties of a disordered heterogeneous medium depend, in general, on a complex interplay between multiple length scales. Connecting local interactions to macroscopic observables, such as stiffness or fracture, is thus…
The influence of vibrational motion on electron conduction through single molecules bound to metal electrodes is investigated employing first-principles electronic-structure calculations and projection-operator Green's function methods.…
Convergent semiclassical trace formulae for the density of states and cohesive force of a narrow constriction in an electron gas, whose classical motion is either chaotic or integrable, are derived. It is shown that mode quantization in a…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible…
Metal-semiconductor contacts play a key role in electronics. Here we show that for quasi-one-dimensional structures such as nanotubes and nanowires, side contact with the metal only leads to weak band re-alignement, in contrast to bulk…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
Transport through molecular contacts with a sluggish intramolecular vibrational mode strongly coupled to excess charges is studied far from equilibrium. A Born-Oppenheimer approximation in steady state reveals voltage dependent energy…
The linear conductance of a molecular conductor oscillating between two metallic leads is investigated numerically both for Hubbard interacting and noninteracting electrons. The molecule-leads tunneling barriers depend on the molecule…
It is often intriguing experimentally to take stock of how conformational changes in the device configuration may impact the overall charge transport behavior of single-molecule junctions. Based on the allied approach of density functional…
We present calculations of the hyperfine coupling constants for all the heteronuclear alkali-metal diatomic molecules at the equilibrium geometry of the electronic ground state. These constants are important in developing methods to control…
Although chemical bonding is the fundamental mechanistic bridge connecting atomic structure to macroscopic material properties, current data-driven materials science largely treats it as an implicit "black box". Existing machine learning…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
Weakly bound molecules have physical properties without atomic analogues, even as the bond length approaches dissociation. In particular, the internal symmetries of homonuclear diatomic molecules result in formation of two-body superradiant…
The interplay between vibrational modes and Kondo physics is a fundamental aspect of transport properties of correlated molecular conductors. We present theoretical results for a single molecule in the Kondo regime connected to left and…
As the periodicity in crystalline materials creates the optimal condition for electronic delocalization, one might expect that in partially crystalline conjugated polymers delocalization is impeded by intergrain transport. However, for the…
We address the role of electronic correlations in different kinds of band insulators by using the two-orbital Hubbard model within the dynamical mean-field theory (DMFT). An intriguing finding is that electronic correlations turn a metal…
The appealing feature of molecular electronics is the possibility of exploiting functionality built within a single molecule. This functionality can be employed, for example, for sensing or switching purposes. Thus, ideally, the associated…