The molecule-like structure of the C isotopes (A=12, 14, 16) is investigated using a microscopic α+α+α+n+n+· · · model. The valence neutrons are classified based on the molecular-orbit (MO) model, and both π-orbit and σ-orbit are introduced around three α-clusters. The valence neutrons which occupy the π-orbit increase the binding energy and stabilize the linear-chain of 3α against the breathin...

Formulas governing fixed orbital hardnesses and their relation to the hardness kernel are derived. It is shown how the orbital hardness matrix and its inverse matrix, the orbital softness matrix, may thus be directly calculated, and then the total chemical hardness, softness, and electronegativity of a molecular species. These quantities are calculated for the molecule HCN, using Dirac exchange...

We contrast the interaction of mercury with adsorbed orthocarborane films and semiconducting (dehydrogenated) boron carbide. Photoemission spectra reveal small shifts in orthocarborane (C2B10H12) molecular orbital binding energies as well as the shift in mercury 5d5/2 shallow core level binding energies, suggesting only small interaction between mercury and the molecular film. Mercury does, how...

Ionizing radiation is a form of radiation with sufficient energy to remove electrons from their atomic or molecular orbital shells in the tissues they penetrate (Borek 1993). These ionizations, received in sufficient quantities over a period of time, can result in tissue damage and disruption of cellular function at the molecular level. Of particular interest is their effect on deoxyribonucleic...

rehabilitation of facial defects is a complex task, requiring an individualized design of the technique for each patient. the disfigurement associated with the loss of an eye may result in significant physical and emotional problems. various treatment modalities are available, one of which is the use of implants. although implant-supported orbital prosthesis has a superior outcome, it may not b...

Simutaneously high open circuit voltage and high short circuit current density is a big challenge for achieving high efficiency polymer solar cells due to the excitonic nature of organic semdonductors. Herein, we developed a trialkylsilyl substituted 2D-conjugated polymer with the highest occupied molecular orbital level down-shifted by Si-C bond interaction. The polymer solar cells obtained by...

A new and novel organic π-conjugated chromophore (named as RCNR) based on fumaronitrile-core acceptor and terminal alkylated bithiophene was designed, synthesized and utilized as an electron-donor material for the solution-processed fabrication of bulk-heterojunction (BHJ) small molecule organic solar cells (SMOSCs). The synthesized organic chromophore exhibited a broad absorption peak near gre...

In molecular spintronics, the spin state of a molecule may be switched on and off by changing the molecular structure. Here, we switch on and off the molecular spin of a double-decker bis(phthalocyaninato)terbium(III) complex (TbPc₂) adsorbed on an Au(111) surface by applying an electric current via a scanning tunnelling microscope. The dI/dV curve of the tunnelling current recorded onto a TbPc...

In this research, the effects of HCN adsorption on the surface of the pristine, Ge, P, and GeP doped boron nitride nanotube (BNNTs) are investigated by using density function theory at the B3LYP/6–31G(d, p) level of theory. At the first step, we consider different configurations for adsorbing HCN molecule on the surface of BNNTs. The optimized models are used to calculate the structural, electr...