- Electronic Structure and Bonding in the Ternary Silicide YNiSi3
- ㆍ 저자명
- Sung. Gi-Hong,Kang. Dae-Bok
- ㆍ 간행물명
- Bulletin of the Korean Chemical Society
- ㆍ 권/호정보
- 2003년|24권 3호|pp.325-333 (9 pages)
- ㆍ 발행정보
- 대한화학회
- ㆍ 파일정보
- 정기간행물| PDF텍스트
- ㆍ 주제분야
- 기타
An analysis of the electronic structure and bonding in the ternary silicide YNiSi₃is made, using extended Huckel tight-binding calculations. The YNiSi₃structure consists of Ni-capped Si₂dimer layers and Si zigzag chains. Significant bonding interactions are present between the silicon atoms in the structure. The oxidation state formalism of $(Y^{3+})(Ni^0)(Si^3)^{3-}$ for YNiSi₃constitutes a good starting point to describe its electronic structure. Si atoms receive electrons from the most electropositive Y in YNiSi₃, and Ni 3d and Si 3p states dominate below the Fermi level. There is an interesting electron balance between the two Si and Ni sublattices. Since the ${pi}^*$ orbitals in the Si chain and the Ni d and s block levels are almost completely occupied, the charge balance for YNiSi₃can be rewritten as $(Y^{3+})(Ni^{2-})(Si^{2-})(Si-Si)^+$, making the Si₂layers oxidized. These results suggest that the Si zigzag chain contains single bonds and the Si₂double layer possesses single bonds within a dimer with a partial double bond character. Strong Si-Si and Ni-Si bonding interactions are important for giving stability to the structure, while essentially no metal-metal bonding exists at all. The 2D metallic behavior of this compound is due to the Si-Si interaction leading to dispersion of the several Si₂π bands crossing the Fermi level in the plane perpendicular to the crystallographic b axis.