Efficient Ab Initio Multiplet Calculations for Magnetic Adatoms on MgO

Mg clusters on MgO surfaces: characterization by MIES and electronic structure ab initio calculations

MgO ®lms (2 nm thick) were grown on Mo and W substrates while metastable impact electron (MIES) and photoelectron spectra (UPS(HeI)) were collected in situ. Apart from the valence band (VB) emission no additional spectral features have been detected with electron spectroscopies. After exposing the oxide surface to Mg (substrate temperature between 100 K and RT) an additional peak, not seen with...

Ab Initio Calculations on Some C3SiH4 Isomers

Ab Initio Calculations of Magnetic Properties of Wurtzite

In the semiconductors doped by the transition metals (TM) the half-metallic state can be observed. Such behavior leads to the interesting transport properties with carriers of the one type of spin. These materials are called diluted magnetic semiconductors (DMS) [1, 2] and are the new class of materials whose properties are important for applications in the new branch of technology called spint...

Amino acids interacting with defected carbon nanotubes: ab initio calculations

The adsorption of a number of amino acids on a defected single-walled carbon nanotube (SWCNT) isinvestigated by using the density-functional theory (DFT) calculations. The adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...

pKa predictions of some aniline derivatives by ab initio calculations

: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to si...