相关论文: Electronic Aromaticity Index for Large Rings

We achieve, at room temperature, conductance enhancements over two orders of magnitude in single molecule circuits formed with polycyclic benzoquinoidal (BQn) diradicals upon increasing molecular length by ~0.5 nm. We find that this extreme…

We study the electronic structure of small lithium clusters Li_n (n=2-8) using the electronic stress tensor. We find that the three eigenvalues of the electronic stress tensor of the Li clusters are negative and degenerate, just like the…

We have fabricated large arrays of mesoscopic metal rings on ultrasensitive cantilevers. The arrays are defined by electron beam lithography and contain up to $10^5$ rings. The rings have a circumference of 1 $\mu$m, and are made of…

This contribution presents numerical simulations of N-electron dynamics in heterocyclic five-membered ring molecules to shed light on the effect of molecular symmetry on charge migration. Laser-driven dynamics is studied using the hybrid…

We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…

We investigate the ground-state properties of a collection of \textit{N} non-interacting electrons in a macroscopic volume $\Omega$ also containing a crystalline array of \textit{N} spheres of radius $r_c$ each taken as largely impenetrable…

Clusters of polycyclic aromatic hydrocarbon (PAH) molecules are modelled using explicit all-atom potentials using a rigid body approximation. The PAH's considered range from pyrene (C10H8) to circumcoronene (C54H18), and clusters containing…

We calculate the conductance of atomic chains as a function of their length. Using the Density Matrix Renormalization Group algorithm for a many-body model which takes into account electron-electron interactions and the shape of the…

Intensity ratios of aromatic emission features are widely used to diagnose the size and ionization state of polycyclic aromatic hydrocarbons (PAHs) in astronomical environments. However, PAHs are known to typically carry aliphatic side…

The aromatic features in M101 were studied spectroscopically and photometrically using observations from all three instruments on the Spitzer Space Telescope. The global SED of M101 shows strong aromatic feature (commonly called PAH…

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…

Inelastic electron transfer being regarded as one of the potential mechanisms to explain the odorant recognition in the atomic-scale processes is still a matter of intense debate. Here, we propose multiphonon processes of electrons transfer…

We study the passage of proton (H$^{+}$) through different five membered aromatic ring systems by considering one dimensional motion of the proton along a line perpendicular to the plane of the ring. The potential for the motion of…

The successful isolation of cyclo-C18 in the experiment means the ground-breaking epoch of carbon rings. Herein, we studied the thermodynamic stabilities of cyclo-Cn (4 $\leq$ n $\leq$ 34) with density functional theory. When n = 4N + 2 (N…

Devices made of few molecules constitute the miniaturization limit that both inorganic and organic-based electronics aspire to reach. However, integration of millions of molecular junctions with less than 100 molecules each has been a long…

Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…

We present first STAR measurement on two heavy-flavor particle correlations in $\sqrt{s}=200$ GeV $p+p$ collisions at RHIC. Heavy-flavor (charm and bottom) events are identified and separated on a statistical basis through their…

Rings comprising chemically bonded atoms are essential topological motifs for the structural ordering of network-forming materials. Quantification of such larger motifs beyond short-range pair correlation is essential for understanding the…

We have theoretically proposed a highly compact refractive-index sensor consisted of edge-cavity and line-defect waveguide in two-dimensional photonic crystal. The sensing object is completely outside of the single enclosed surface of the…

In recent years, several aromatic molecules (benzene-based rings) have been detected in the cold molecular cloud TMC-1, with its CN-derivative, benzonitrile (c-C$_6$H$_5$CN), also identified in other nearby cold sources. However, observed…