Potential Energy Surfaces

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

Calculation for Energy of (111) Surfaces of Palladium in Tight Binding Model

In this work calculation of energetics of transition metal surfaces is presented. The tight-binding model is employed in order to calculate the energetics. The tight-binding basis set is limited to d orbitals which are valid for elements at the end of transition metals series. In our analysis we concentrated on electronic effects at temperature T=0 K, this means that no entropic term will be pr...

Phase transition of the dry friction between crystalline surfaces induced by normal load

A major source of energy dissipation and surface wear is the kinetic friction at the interfaces of sliding bodies. Traditionally, on a macroscopic scale, this undesirable effect is reduced with lubricating the surfaces by introducing oil into their interface. An interesting phenomenon, called superlubricity, has been reported on a nanometer scale where dry (without lubricant oil) fruition and w...

Estimating and modeling monthly mean daily global solar radiation on horizontal surfaces using artificial neural networks

In this study, an artificial neural network based model for prediction of solar energy potential in Kerman province in Iran has been developed. Meteorological data of 12 cities for period of 17 years (1997–2013) and solar radiation for five cities around and inside Kerman province from the Iranian Meteorological Office data center were used for the training and testing the network. Meteorologic...

Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam.

We used multiconfiguration quasidegenerate perturbation theory and the fourfold-way direct diabatization scheme to calculate ab initio potential-energy surfaces at 3600 nuclear geometries of NH3. The calculations yield the adiabatic and diabatic potential-energy surfaces for the ground and first electronically excited singlet states and also the diabatic coupling surfaces. The diabatic surfaces...

محاسبه سطح مشترک (111)Pb/Si با استفاده از نظریه تابعی چگالی

  Work function and surface energy per unit area were calculated in the framework of density functional theory (DFT) with Linearized A ug mented Plane Wave Plus Local Orbital method in full potential for a clean symmetric slab of silicon containing two (top and bottom) surfaces. The surfaces were theoretically modeled using supercell technique by stacking a variety of silicon layers along (111)...