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A comparison of SCF-Xα and extended Hückel methods for metal clusters

✍ Scribed by R.P. Messmer; C.W. Tucker Jr.; K.H. Johnson

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
417 KB
Volume
36
Category
Article
ISSN
0009-2614

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✦ Synopsis

_4 comparison of some resuhs from Xa-scattered wave (X&W) and extended Hiickel (EH) calculations for meti clusters is given. It is found that small clusters of atoms (== 13 zooms) using the XcAW method reproduce many of the featr;rcs ot the electronic structure of the bulk mcta!s, whereas this is not the case for the srne clusters using the EH method. A more systematic approach to EH parametriz?ltions is suzested in order to make this method a more viable approach to treating metal ciusters.

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