نتایج جستجو برای: PDOS, Molecular orbital
تعداد نتایج: 670547 فیلتر نتایج به سال:
Vibrational wavenumber assignments and geometrical parameters of single layer graphene (SLG) were investigated using density functional theory (DFT) with the basis set of 6-31G (d,p). The scaled vibrational assignments are found to be in good agreement with experimental values. The excitation energy, oscillator strength and wavelength were calculated using time dependent density functional theo...
Using benzenediamine and benzenedithiol molecular junctions as benchmarks, we investigate the widespread analysis of the quantum transport conductance in terms of the projected density of states (PDOS) onto molecular orbitals (MOs). We first consider two different methods for identifying the relevant MOs: (1) diagonalization of the Hamiltonian of the isolated molecule and (2) diagonalization of...
The Mg(BiO2)2 is the orthorhombic crystal system acting as semiconductor in electric devices. To evaluate electronic band structures, the total density of state (TDOS) and the partial density of state (PDOS), Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0) was used for Mg(BiO2)2. The band gap was recorded at 0.959 eV, which is supported by a good semiconducto...
We have studied the phonon density of states (PDOS) in LaFeAsO(1-x)Fx with inelastic neutron scattering methods. The PDOS of the parent compound (x=0) is very similar to the PDOS of samples optimally doped with fluorine to achieve the maximum Tc (x approximately 0.1). Good agreement is found between the experimental PDOS and first-principles calculations with the exception of a small difference...
Density functional theory calculations were performed to investigate vitamin C interaction withN-doped TiO2 anatase nanoparticles. The adsorption of vitamin C on the energy favorable fivefoldcoordinated titanium sites was investigated. Various adsorption geometries of vitamin C towardsthe nanoparticle were examined. Since the adsorption energies of N-doped nanoparticles are higherthan those of ...
The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) enables chemical-bonding analysis based on periodic plane-wave (PAW) density-functional theory (DFT) output and is applicable to a wide range of first-principles simulations in solid-state and materials chemistry. LOBSTER incorporates analytic projection routines described previously in this ver...
We investigate the occurrence of photonic dipole oscillations (PDOs) in one-dimensional photonic crystals containing nonlinear composites. Because of the modulation of the graded pump electric fields, optical pulses undergo oscillations inside the curved band structure, analogous to the dipole oscillations in ultracold gases. The implementation of numerical simulations shows that our proposed s...
The Density of State and the Natural Bond Orbital calculations were carried out to study theoxidation of CO on Au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. Chemisorption of O2 and CO on the nano cluster led to change in energy,density of state and its thermodynamic properties. We calculated the energy band gap between thehighest occupied...
the density of state and the natural bond orbital calculations were carried out to study theoxidation of co on au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. chemisorption of o2 and co on the nano cluster led to change in energy,density of state and its thermodynamic properties. we calculated the energy band gap between thehighest occupied...
The growth of the Internet has created a corresponding growth in Internet-based crimes and online misbehavior, particularly among younger computer-savvy people. Younger generations have grown up in a world where internet access, social networking, e-commerce and smartphones are commonplace. Given this fact, they have learned how to use, and how to abuse, technology. This leads us to define a ne...
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