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Absolute total energy of small copper clusters in an all-electron mixed-basis approach with the generalized-gradient approximation

Published online by Cambridge University Press:  31 January 2011

Keiichiro Shiga ,
Kaoru Ohno ,
Yoshiyuki Kawazoe ,
Rong-Tang Fu  and
Yutaka Maruyama
Keiichiro Shiga
Affiliation:
Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan
Kaoru Ohno
Affiliation:
Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan
Yoshiyuki Kawazoe
Affiliation:
Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan
Rong-Tang Fu
Affiliation:
Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan, and Department of Physics, Fudan University, Shanghai 200433, China
Yutaka Maruyama
Affiliation:
National Industrial Institute of Nagoya, 1-1 Hiratecho, Kita-Ku, Aichi 462-8510, Japan
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Abstract

In order to investigate the absolute value for the total and exchange-correlation energies of small transition metal clusters, an all-electron mixed-basis approach with the generalized gradient approximation (Perdew–Wang's GGA-1) is applied for the first time to small Cu clusters. We find that the GGA significantly deepens (2.57–2.59 a.u. per atom) both the total and exchange-correlation energies obtained with the local density approximation. A better agreement is obtained with experiments for the binding energy of Cu2 when the spin-dependent calculation is used for an isolated Cu atom.

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Type
Articles
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Journal of Materials Research , Volume 14 , Issue 3 , March 1999 , pp. 980 - 983
Copyright
Copyright © Materials Research Society 1999

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References

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