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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…
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…
Well-protected magnetization, tunable quantum states and long coherence time are desired for the use of magnetic molecules in spintronics and quantum information technologies. In this work, endohedral fullerene molecules M@C28 with…
Optical interfaces that connect long-lived spin qubits to photons are a central requirement for quantum networking and distributed quantum information processing. Currently, solid-state atomic defects are leading candidates due to their…
We investigate the spin- and energy dependent tunneling through a single organic molecule (CoPc) adsorbed on a ferromagnetic Fe thin film, spatially resolved by low-temperature spin-polarized scanning tunneling microscopy. Interestingly,…
We present the molecular dynamics study of benzene molecules confined into the single wall carbon nanotube. The local structure and orientational ordering of benzene molecules are investigated. It is found that the molecules mostly group in…
The time-dependent transport through single-molecule magnets coupled to magnetic or non-magnetic electrodes is studied in the framework of the generalized master equation method. We investigate the transient regime induced by the periodic…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Odd electrons of benzenoid units and correlation of these electrons having different spins are the main concepts of the molecular theory of graphene. In contrast to the theory of aromaticity, the molecular theory is based on the fact that…
We show that molecular spin qudits provide an ideal platform to simulate the quantum dynamics of photon fields strongly interacting with matter. The basic unit of the proposed molecular quantum simulator can be realized by a simple dimer of…
We present a new family of exchange biased Single Molecule Magnets in which antiferromagnetic coupling between the two components results in quantum behaviour different from that of the individual SMMs. Our experimental observations and…
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…
Creating a quantum-coherent architecture at the atomic scale has long been an ambition in quantum science and nanotechnology. This ultimate length scale requires the use of fundamental quantum properties of atoms, such as the spin of…
The fabrication of nanomaterials involves self-ordering processes of functional molecules on inorganic surfaces. To obtain specific molecular arrangements, a common strategy is to equip molecules with functional groups. However, focusing on…
Quantum criticality is the intriguing possibility offered by the laws of quantum mechanics when the wave function of a many-particle physical system is forced to evolve continuously between two distinct, competing ground states. This…
The interaction of standard model's particles with the axionic Dark Matter field may generate oscillating nuclear electric dipole moments (EDMs), oscillating nuclear Schiff moments and oscillating nuclear magnetic quadrupole moments (MQMs)…
The frontier orbital sequence of individual dicyanovinyl-substituted oligothiophene molecules is studied by means of scanning tunneling microscopy. On NaCl/Cu(111) the molecules are neutral and the two lowest unoccupied molecular states are…
Ferroelectric materials can switch their polarization in response to an applied electric field. In this work, ferroelectricity at the single molecule level is proposed and investigated using density functional theory (DFT) calculations.…
Transport through a molecule sandwiched between two metallic electrodes and coupled to a mesoscopic ring that threads a magnetic flux $\phi$ is studied. An analytic approach for the electron transport through the molecular bridge system is…
We study electronic configurations in a single pair of vertically coupled self-assembled InAs quantum dots, holding just a few electrons. By comparing the experimental data of non-linear single-electron transport spectra in a magnetic field…