Study on the Electronic Structure and Chemical Bonding of Eu<SUB>2</SUB>S and EuS<SUB>2</SUB> by Means of Density Functional Theory

Study on the Electronic Structure and Chemical Bonding of Eu₂S and EuS₂ by Means of Density Functional Theory

LIU Wenjian, LIN Xianjie, LI Lemin

(College of Chemistry and Molecular Engineering, State Key Laboratory of Rare Earth Materials Chemistry and Applications,Peking University,Beijing,100871)

Abstract:: The electronic structure and chemical bonding of Eu₂S and EuS₂ have been studied by means of the density functional theory.It is shown that the Eu-S bonding mainly comes from the interaction between Eu 5d and S 3p orbitals in both molecules.The 4f orbitals are localized in essence.The contribution of the Eu atomic orbitals to the Eu-S bonding follows the order: 5d>6p>6s>4f. The characteristics of the electronic structure show that the valence of Eu is 2 both in Eu₂S and EuS₂,which shows that the 4f orbitals can not become the signifacant component of the bonding molecular orbitals.The covalency of the Eu- S bond is 68% in Eu₂S and 57% in EuS₂.
Key words:: Eu₂S;EuS₂;density functional theory;electronic structure;chemical bonding

(R.D.1997-04-02 P.D.1998-07-20 Vol.34 No.4 pp.435-441)

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Study on the Electronic Structure and Chemical Bonding of Eu2S and EuS2 by Means of Density Functional Theory

Study on the Electronic Structure and Chemical Bonding of Eu₂S and EuS₂ by Means of Density Functional Theory