Effects of long-range interactions in cyclic cluster calculations of metal oxides

Abstract

Linear scaling explicitly correlated MP2-F12 and ONIOM methods for the long-range interactions of the nanoscale clusters in methanol aqueous solutions J. Chem. Phys. 138, 014106 (2013); 10.1063/1.4773011 Magnetic and half-metallic properties of M Po ( M = Ti , V, Cr, Mn, Fe) compounds J. Appl. Phys. 105, 063905 (2009); 10.1063/1.3095464 On the growth dynamics of neutral vanadium oxide and titanium oxide clusters J. Chem. Phys. 111, 9577 (1999); 10.1063/1.480290 Electron structure of diborides of 3d metals Low Temp.

MSINDO quantum chemical modeling study of water molecule adsorption at nano-sized anatase TiO2 surfaces

“…The absolute value of this MSINDO deviation is similar to that of the DFT B3LYP method for this system, À115 kJ/mol, as obtained from periodic boundary calculations [29]. Furthermore, recent MSINDO calculations with the cyclic cluster model gave an extrapolated E Bu value of 2014 kJ/mol [30], which is slightly larger than the present value. In conclusion, the present approach reproduces results of experiments and high-level calculations with satisfactory accuracy, which is an important pre-requisite for adsorption studies.…”

Adsorption of Functionalized Benzoic Acids on MgSO4⋅H2O (100)

“…[21] A CCM calculation is similar to a supercell calculation at the G point k = 0, but with an interaction region that is defined by the cluster dimension and not by arbitrary cut-off thresholds. The relaxation of the system was realized for fixed surface-lattice parameters obtained for the bulk optimization.…”

“…[20] More details about the method can be found elsewhere. [21,22] The main advantage of MSINDO is its computational efficiency, which allows to describe larger and therefore more realistic systems. In our case, full geometry relaxation was carried out for systems consisting of 85 and 86 atoms, for about 60 different starting structures of the acids above the surface.…”

First‐principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al2O3

“…The CCM has been extended to the description of ionic systems where long-range Coulomb interactions play an important role. This has been achieved by embedding the cyclic cluster in an infinite field of point charges [25] using the Ewald summation technique [26]. The charges for the embedding can either be calculated self-consistently from the atoms of the cluster using a Laewdin population analysis at each SCF cycle or can be kept fixed at the values of the perfect crystal, e.g.…”