A comparison of SCF-Xα and extended Hückel methods for metal clusters |
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| Authors: | RP Messmer CW Tucker KH Johnson |
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| Institution: | General Electric Corporate Research and Development, Schenectady, New York 12301, USA;Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA |
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| Abstract: | A comparison of some results from Xα-scattered wave (Xα-SW) and extended Hückel (EH) calculations for metal clusters is given. It is found that small clusters of atoms (≈ 13 atoms) using the Xα-SW method reproduce many of the features of the electronic structure of the bulk metals, whereas this is not the case for the same clusters using the EH method. A more systematic approach to EH parametrizations is suggested in order to make this method a more viable approach to treating metal clusters. |
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