HF and DFT calculations of MgO surface energy and electrostatic potential using two‐ and three‐periodic models
作者： R. A. Evarestov , A. V. Bandura
DOI: 10.1002/QUA.20188
关键词: Linear combination of atomic orbitals 、 Surface energy 、 Molecular physics 、 Quantum 、 Computational chemistry 、 3d model 、 Slab 、 Crystal 、 Chemistry
摘要: Hartree–Fock (HF) and density functional (DFT) LCAO calculations of single (2D) periodical (3D) slab models MgO crystal are presented. HF DFT methods produce very close results for the surface energy electrostatic potential exhibit same convergence properties, with thickness increasing both 2D 3D models. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem,
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