Related papers: Electronic Aromaticity Index for Large Rings
Various-thickness Ag islands were prepared on Si(111)-7$\times$7 using the one-step deposition at a high substrate temperature. An electronic state centered at -0.40$\sim$-0.15eV versus E$_{Fermi}$, detectable on the surface of the Ag…
Highly charged ions (HCIs) combine compact electronic structure with strong relativistic effects, offering both robustness against external perturbations and enhanced sensitivity to variations of the fine-structure constant. Recent advances…
We present a novel differential refractive index sensor based on arrays of photonic molecules (PM) of dielectric cylinders and two structural defect cavities. The transmission spectrum of the photonic proposed structure as sensor shows a…
Using large-scale DFT calculations (up to 1,476 atoms and 18,432 orbitals), we present the first detailed analysis on the unusual electronic properties of recently synthesized porphyrin nanotubes. We surprisingly observe extremely large…
Regulatory limits on Maximum Permissible Exposure (MPE) require handheld devices to reduce transmit power when operated near the user's body. Current proximity sensors provide only binary detection, triggering conservative power back-off…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
The method of relativistic molecular dynamics is applied for accurate computational modelling and numerical analysis of the channelling phenomena for 855 MeV electrons in bent oriented silicon (111) crystal. Special attention is devoted to…
The anchoring of the molecule to an electrode is known to be a key factor in single-molecule spintronics experiments. Likewise, a relaxation down to the most stable geometry is a critical step in theoretical simulations of transport through…
Using a large collection of near-infrared spectra (2.5-5.4 um) of Galactic HII regions and HII region-like objects, we perform a systematic investigation of the astronomical polycyclic aromatic hydrocarbon (PAH) features. 36 objects were…
Photoelectron spectra of aromatic anhydrides and imides like PTCDA (perylene-tetracarboxylic dianhydride), PTCDI (perylene-tetracarboxylic diimide), and NDCA (naphthalene-dicarboxylic anhydride) on smooth single crystal surfaces show…
Ultimate sensitivity for quantum magnetometry using nitrogen-vacancy (NV) centers in diamond is limited by number of NV centers and coherence time. Microwave irradiation with a high and homogeneous power density for a large detection volume…
We demonstrate three-dimensional localization of a single nitrogen-vacancy (NV) center in diamond by combining nitrogen doping during growth with a post-growth 12C implantation technique that facilitates vacancy formation in the crystal. We…
Quantifying entanglement for multipartite quantum state is a crucial task in many aspects of quantum information theory. Among all the entanglement measures, relative entropy of entanglement $E_{R}$ is an outstanding quantity due to its…
A new relativistic method for calculation of positron binding to atoms is presented. The method combines a configuration interaction treatment of the valence electron and the positron with a many-body perturbation theory description of…
The evolution of the electronic absorption edge of type I, II and III kerogen is studied by diffuse reflectance UV-Visible absorption spectroscopy. The functional form of the electronic absorption edge for all kerogens measured is in…
The intermolecular lattice vibrations in small-molecule organic semiconductors have a strong impact on their functional properties. Existing models treat the lattice vibrations within the harmonic approximation. In this work, we use…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
We report high-precision frequency ratio measurements between optical atomic clocks based on $^{27}$Al$^+$, $^{171}$Yb, and $^{87}$Sr. With total fractional uncertainties at or below $3.2 \times 10^{-18}$, these measurements meet an…
We consider the transport of non-interacting electrons on two- and three-dimensional random Voronoi-Delaunay lattices. It was recently shown that these topologically disordered lattices feature strong disorder anticorrelations between the…