EXTENDED HUCKEL CALCULATIONS ON THE CHEMISORPTION OF ACETYLENE ON TUNGSTEN

被引：5

作者：

GAVEZZOTTI, A ^{[1
]}

ORTOLEVA, E ^{[1
]}

SIMONETTA, M ^{[1
]}

机构：

[1] CNR,I-20133 MILAN,ITALY

来源：

THEORETICA CHIMICA ACTA | 1979年 / 52卷 / 03期

关键词：

Acetylene; chemisorption of ∼ on tungsten;

D O I：

10.1007/BF00547679

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：

The chemisorption of acetylene on various faces of bcc tungsten, modelled by clusters of various sizes, has been studied by the Extended Hückel method. Relative binding energies on the various sites have been obtained, and the bonding modes of acetylene are discussed, also in comparison with experiment. It is concluded that, whenever possible, acetylene is di-σ bonded to the surface, and sp2hybridization is considered likely in all cases. © 1979 Springer-Verlag.

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页码：209 / 218

页数：10

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