How to determine accurate chemical ordering in several nanometer large bimetallic crystallites from electronic structure calculations.

How to determine accurate chemical ordering in several nanometer large bimetallic crystallites from electronic structure calculations† †Electronic supplementary information (ESI) available: (1) Derivation of a model Hamiltonian yielding the topological energy expression for nanoparticles with fcc lattices. (2) Data on the sensitivity of calculated density functional energies on the quality of the employed plane-wave basis sets. (3) Evaluation of the method performance for less symmetric bimetallic nanocrystallites. See DOI: 10.1039/c4sc03321c

Interaction of atomic hydrogen with monometallic Au(100), Cu(100), Pt(100) surfaces and surface of bimetallic Au@Cu(100), Au@Pt(100) overlayer systems: The role of magnetism

The spin-polarized calculations in generalized gradient approximation density–functional theory (GGA–DFT) have been used to show how the existence of second metals can modify the atomic hydrogen adsorption on Au (100), Cu (100), and Pt (100) surfaces. The computed adsorption energies for the atomic hydrogen adsorbed at the surface coverage of 0.125 ML (monolayer) for the monometallic Au (100), ...

Investigation of electron correlation effects in armchair silicene nanoribbons

In this study, the electronic structure of armchair silicene nanoribbons (ASiNRs) is investigated for various widths using first-principle calculations and the framework of the density functional theory. Electronic structure of ASiNRs shows a direct band gap which is decreased  with increasing the nanoribbon's width, showing an oscillatory behavior. The effective Coulomb interaction between loca...

Computational Study of Chemical Properties of Xylometazoline and the Connected form to Fullerene (C60) as a Medicine Nano Carrier

In this research at the first, xylometazoline hydrochloride drug (XY) and its fullerene connected form (FXY) were optimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level, in the gas phase and the liquid phase. These calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

Computational Study of Chemical Properties of Xylometazoline and the Connected form to Fullerene (C60) as a Medicine Nano Carrier

In this research at the first, xylometazoline hydrochloride drug (XY) and its fullerene connected form (FXY) were optimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level, in the gas phase and the liquid phase. These calculations can be performed at different accuracy levels depending on the aim of the theoretical study....