Using density functional theory (DFT) with the PBE0 density functional we investigated the role of surface dopants in the molecular and dissociative adsorption of O2 onto Al clusters of types Al50, Al50Alad, Al50X and Al49X, where X represents a dopant atom of the following elements Si, Mg, Cu, Sc, Zr, and Ti. Each dopant atom was placed on the Al(111) surface as an adatom or as a substitutiona...

Abstract In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set semiconducting and insulating materials carry out comparisons with performance their global counterparts. We observe that all correctly describe long-range dielectric screening significantly improve upon standard such as PBE0 HSE06. The choice short-range Fo...

Abstract Fine tuning and microscopic control of van der Waals interactions through oriented external electric fields (OEEF) mandates an accurate systematic understanding intermolecular response properties. Having taken exploratory steps into this direction, we present a study interaction induced dipole properties all molecular dimers in the S66 set, relying on CCSD(T)-F12b/aug-cc-pVDZ-F12 as re...

Transmetalation is a key elementary reaction of many important catalytic reactions. Among these, 1,4-addition of arylboronic acids to organic acceptors such as α,β-unsaturated ketones has emerged as one of the most important methods for asymmetric C-C bond formation. A key intermediate for the B-to-Rh transfer arising from quaternization on a boronic acid by a Rh-bound hydroxide (the active cat...

The properties of MnO have been calculated using generalised gradient approximation (GGA-) and hybrid (h-) density functional theory (DFT), specifically variants of the popular PBE and PBESol exchange–correlation functionals. The GGA approaches are shown to be poor at reproducing experimental magnetic coupling constants and rhombohedral structural distortions, with the PBESol functional perform...

We have performed density functional calculations using a range of local and semi-local as well as hybrid density functional approximations of the structure and elastic constants of 18 semiconductors and insulators. We find that most of the approximations have a very small error in the lattice constants, of the order of 1%, while the errors in the elastic constants and bulk modulus are much lar...

A systematic hybrid density functional theory study on the electronic and vibrational properties of MxCoO2 compounds with M = Li, Na x 0,0.5,1 is reported. The used DFT-PBE0 method describes structural parameters studied well in comparison to experimental data. All magnetic species are treated as ferromagnets Co(IV) atoms possess a moment 1.2 μB. At 0 K, CoO 2 favors monoclinic structure very c...