in this study we investigate the effect of atoms such as b, n, ge and sn on the optical and the electrical properties of capped (5, 0) zigzag carbon nanotube, using dft calculation method. these elements were attached to the one end of the carbon nanotube. we considered four different structure designs as possible candidates for a p-n junction device. the electrical properties of these structur...

With the concept of digital factory, a research including experiment, kinetic Monte Carlo simulation, and ab initio calculation has been conducted to investigate the basic structure and the formation mechanism of Ti-Si-N superhard nanocomposite coatings. In sputtering PVD process, ion mass spectra and deposition rates have been measured. The measurement results show that the Ti-Si-N deposition ...

Hydrogen-bonded and stacked structures of adenine-thymine and guanine-cytosine nucleotide base pairs, along with their methylated analogues, are examined with the ab inito based general effective fragment potential (EFP2) method. A comparison of coupled cluster with single, double, and perturbative triple (CCSD(T)) energies is presented, along with an EFP2 energy decomposition to illustrate the...

We have developed an ab initio single-particle 3D reconstruction algorithm for cryo-EM that does not rely on contrast enhancement by negative staining, assumptions about particle symmetry, or knowledge about the character of the heterogeneity [1-3]. Here we announce the release of the methods as an open source program package SIMPLE (Single-particle IMage Processing Linux Engine). SIMPLE enable...

Ab inito calculations for the nuclear many-body problem make predictions for the density and isospin dependence of the nuclear equation-of-state (EOS) far away from the saturation point of nuclear matter. I compare predictions from microscopic and phenomenological approaches. Constraints on the EOS derived from heavy ion reactions, in particular from subthreshold kaon production, as well as con...

We describe a theoretical approach to transport and a potentially valuable scheme for screening gate dielectric materials. Realistic structural models of the Si-dielectric interface are employed for Si-SiO2-Si model metal-oxide–semiconductor ~MOS! structures. The leakage current for a 1.02-nm MOS structure is calculated from first principles using Landauer’s ballistic transport approach and ab ...

structural and magnetic properties of purine and pyrimidine nucleotides (cmp, ump, dtmp, amp, gmp, imp) were studied at different levels of ab initio molecular orbital theory. these calculations were performed at the hartree-fock level and density functional b3lyp methods. geometries were fully optimized by following cs symmetry restrictions. the standard 6-31g** basis set which includes polari...