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Density functional cluster description of ionic materials: Improved boundary conditions for MgO clusters with the help of cation model potentials
Author(s) -
Yudanov Ilya V.,
Nasluzov Vladimir A.,
Neyman Konstantin M.,
Rösch Notker
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)65:5<975::aid-qua60>3.0.co;2-t
Subject(s) - cluster (spacecraft) , ionic bonding , chemistry , embedding , ion , density functional theory , boundary (topology) , electron affinity (data page) , electrostatics , coupled cluster , periodic boundary conditions , range (aeronautics) , field (mathematics) , chemical physics , boundary value problem , molecular physics , molecule , computational chemistry , physics , materials science , computer science , quantum mechanics , mathematics , mathematical analysis , organic chemistry , programming language , composite material , artificial intelligence , pure mathematics
Ionic materials can be conveniently described by quantum mechanical cluster models. In these models the electrostatic field of the crystal surrounding is often 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 total ion model potentials (TIMP) in the density functional code LCGTO‐DF. In the 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 5 8− to Mg 25 O 25 . Adsorption of a CO molecule on TIMP embedded cluster models of a regular surface site and the three‐coordinated corner Mg 2+ site is also considered. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 975–986, 1997