Use of ab initio pseudopotentials for the assignment of boundary conditions of clusters modeling MgO

Наслузов, Владимир А.; Gutsev, G. L.; Rivanenkov, Vladimir V.; Neiman, K. M.; Anshits, A. G.

doi:10.1007/bf00781353

Cited by 4 publications

(1 citation statement)

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“…Hartree᎐Fock HF based model potentials by w x Huzinaga et al 3 and complete-cation normconw x serving pseudopotentials 4 were used. A similar technique was found valuable to describe bulk w x properties of alkaline-earth oxides 5,6 . Recently, the general procedure on how to perform calculations on embedded clusters under the assumption of a ''frozen'' environment and the orthogonality requirements for the wave function of the cluster and the environment have been discussed in detail w x 7, 8 .…”

Section: Introductionmentioning

confidence: 92%

Density functional cluster description of ionic materials: Improved boundary conditions for MgO clusters with the help of cation model potentials

Yudanov

Наслузов

Neyman

et al. 1997

Int. J. Quant. Chem.

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ABSTRACT:Ionic materials can be conveniently described by quantum mechanical cluster models. In these models the electrostatic field of the crystal surrounding is often Ž . taken into account by embedding the cluster in an array of point charges PCs . However, anions at the cluster boundary can be strongly polarized by neighboring positive PCs. These artifacts can be significantly reduced if a model potential description is employed for the nearest-neighbor cations of the surrounding. We have implemented a scheme of Ž . total ion model potentials TIMP in the density functional code LCGTO-DF. In the Ž . present work we compare a number of electronic properties of MgO 001 models, like core-level splittings, electron affinity, and electrostatic potential, computed with the help of TIMP embedding to results obtained for the same clusters surrounded by PCs only. The cluster models range from MgO 8y to Mg O . Adsorption of a CO molecule on 5 2 5 2 5TIMP embedded cluster models of a regular surface site and the three-coordinated corner Mg 2q site is also considered.

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Section: Introductionmentioning

confidence: 92%