EMBEDDED-CLUSTER TECHNIQUES FOR THE QUANTUM-MECHANICAL STUDY OF SURFACE REACTIVITY

被引：42

作者：

PISANI, C

机构：

[1] Univ of Turin, Turin, Italy

来源：

JOURNAL OF MOLECULAR CATALYSIS | 1993年 / 82卷 / 2-3期

关键词：

EMBEDDING THEORY; HARTREE-FOCK; LITHIUM FLUORIDE; SILICON;

D O I：

10.1016/0304-5102(93)80034-R

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Quantum-mechanical modelling of processes of importance in heterogeneous catalysis is discussed. The two standard models (molecular-cluster and supercell) are compared to embedded-cluster simulation. In particular, the Perturbed-Cluster ab-initio Hartree-Fock approach to the study of local defects in crystals [C. Pisani et al., J. Chem. Phys., 92 (1990) 7448] is considered. The basic philosophy is treated, some recent applications are presented, advantages and drawbacks with respect to standard techniques are discussed. Future developments for prospective applications to catalytic problems are outlined.

引用

页码：229 / 252

页数：24

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