In recent years, graphyne was found to be the only 2D carbon material that has both sp and sp² hybridization. It has received significant attention because of its great potential in the field of optoelectronics, which arises due to its small band gap. In this study, the structural stability, electronic structure, elasticity, thermal conductivity and optical properties of α, β, γ-graphynes were ...

the effect of impurities on quantum chemical parameters of single-walled nanotubes (swnts) was studied using density functional theory (dft). the density of states (dos), fermi energy and thermodynamic energies of (5,5) carbon nanotubes were calculated in the presence of nitrogen impurity. it was found that this nanotube remains metallic after being doped with one nitrogen atom. the partial den...

We investigate the nitrogen substitutional impurity in semiconducting zigzag and metallic armchair single-wall carbon nanotubes using ab initio density functional theory. At low concentrations (less than 1 at. %), the defect state in a semiconducting tube becomes spatially localized and develops a flat energy level in the band gap. Such a localized state makes the impurity site chemically and e...

An antiferromagnetic Heisenberg model on a 1/5-depleted two-dimensional square-lattice, a model of CaV4O9, is investigated by variational Monte Carlo simulation. A prototype of a trial wave function is made by projecting out the doubly occupied states from the Schwinger-boson mean-field solution. Then variational Monte Carlo simulation is performed up to 40× 40 sites(including 320 vacant sites)...

To evaluate the effect of a dentin adhesive on sclerotic dentin, contraction gap width and shear bond strength were measured. Dentin cavity wall was pretreated with an experimental dentin bonding system with and without a dentin primer, or with a commercial dentin bonding system. In the experimental dentin bonding groups, contraction gap width of sclerotic dentin was significantly smaller than ...

Dynamical correlation functions for temperature T = 0 are calculated for a Hubbard chain with infinite on-site repulsion. This chain contains three sites per unit cell and has a known resonating-valence-bond ground state for a filling of 2 particles per unit cell. A finite system of 24 sites is studied numerically. The recursion method is applied and results for spectral densities are compared ...

A series of crystalline dinuclear rhodium complexes with different bridging diisocyano ligands and different counter ions have been studied by low-temperature crystallographic and solid-state spectroscopic techniques. The Rh-Rh distances vary from 4.5153(3) to 3.0988(7) angstroms, and the twist angles around the Rh-Rh line from 58.3(1) to 0 degree, both depending on the size and conformational ...

The low energy properties of the spin-1/2 random Heisenberg chain with ferromagnetic and antiferromagnetic interactions are studied by means of the density matrix renormalization group (DMRG) and real space renormalization group (RSRG) method for finite chains. The results of the two methods are consistent with each other. The deviation of the gap distribution from that of the random singlet ph...

The Acamprosate is a significant drug for alcohol abuse therapy, which may be an effective treatment for tinnitus, too. The Acamprosate has two possible tautomers, Keto and Enol tautomers. Each of the tautomers involves two important conformers. In this work, employing density functional theory (DFT) and handling the solvent effects with the PCM model, the structural parameters, energetic behav...