相关论文: Electronic Aromaticity Index for Large Rings

Intramolecular electron transfer capability of all metal aromatic and anti-aromatic aluminum cluster compounds is studied in terms of density functional theory based global and local reactivity descriptors. This study will provide important…

The {\pi}-{\pi} interactions between organic molecules are among the most important parameters for optimizing the transport and optical properties of organic transistors, light-emitting diodes, and (bio-) molecular devices. Despite…

In this Letter we report the results of density functional theory calculations on medium-sized neutral Polycyclic Aromatic Hydrocarbon (PAH) molecules with armchair edges. These PAH molecules possess strong C-H stretching and bending modes…

A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, whereas off-diagonal contributions carry information about the…

Quantum spin rings represent an intriguing platform for studying unconventional magnetic order and exotic quantum phases, and they are also promising materials for emerging quantum technologies. Conventional spin systems consist of a set of…

Numerous accidental near-degeneracies exist between the $2\nu_2$ and $\nu_4$ rotation-vibration energy levels of ammonia. Transitions between these two states possess significantly enhanced sensitivity to a possible variation of the…

We have studied the quantum oscillations of the conductance for arrays of connected mesoscopic metallic rings, in the presence of an external magnetic field. Several geometries have been considered: a linear array of rings connected with…

The recent synthesis and characterization of bilayers of vitreous silica has produced valuable new information on ring sizes and distributions. In this paper, we compare the ring statistics of experimental samples with computer generated…

The study of electron transport through single molecules is essential to the development of molecular electronics. Indeed, trends in electronic conductance through organic nanowires have emerged with the increasing reliability of electron…

In this note, we calculate the electronic properties of a realistic atomistic model of amorphous graphene. The model contains odd membered rings, particularly five and seven membered rings and no coordination defects. We show that…

We describe the application of the locally-self-consistent-multiple-scattering (LSMS)[1] method to amorphous alloys. The LSMS algorithm is optimized for the Intel XP/S-150, a multiple-instruction-multiple-data parallel computer with 1024…

In ultra-relativistic heavy-ion collisions heavy quarks (charm and beauty) are produced in hard scattering processes and thus carry relevant information on the properties of the created hot and dense medium. Heavy-flavour hadrons can be…

We study electron transport in a normal-metal ring modeled by the tight binding lattice Hamiltonian, coupled to two electron reservoirs. First, Buttiker's model of incorporating inelastic scattering, hence decoherence and dissipation, has…

We report first STAR measurement on two heavy-flavor particle correlations in p+p collisions at RHIC. Heavy-flavor (charm and bottom) events are identified and separated on a statistical basis by the azimuthal correlation of their decay…

In this paper, we present a study of the electric transport properties of small discrete rings with $3\leq N\leq 6$ sites and $N_{e}<2N$ electrons, which can be seen as a simplified version of real aromatic molecules. In particular, the…

Although it is generally accepted that the so-called "unidentified" infrared emission (UIE) features at 3.3, 6.2, 7.7, 8.6, and 11.3 micrometer are characteristic of the stretching and bending vibrations of aromatic hydrocarbon materials,…

We present an on-line database of computed molecular properties for a large sample of polycyclic aromatic hydrocarbons (PAHs) in four charge states: -1, 0, +1, and +2. At present our database includes 40 molecules ranging in size from…

With the development of affordable aberration-correctors, analytical scanning transmission electron microscopy (STEM) studies of complex interfaces can now be conducted at high spatial resolution at laboratories worldwide. Energy-dispersive…

A well-known property of aromatic molecules is their highly anisotropic response to the presence of an external magnetic field: the component of their magnetic susceptibility parallel to the field is generally much larger than the remaining…

We study the amplitude of mesoscopic Aharonov-Bohm oscillations in quasi-one-dimensional (Q1D) diffusive rings. We consider first the low-temperature limit of a fully coherent sample. The variance of oscillation harmonics is calculated as a…