Abstract
This paper involves the carrying out of the first-principle molecular-orbital calculations for ZrS2 with a model cluster composed of 129 atoms. The nature and intensity of intra- and interlayer chemical bondings are also investigated by use of the bond overlap population. The valence band structure produced by this calculation agrees well with experimental results reported from X-ray photoelectron spectroscopy. Each peak in the density of states (DOS) is identified from the viewpoint of chemical bonding. There is a strong tendency toward covalent bonding between zirconium and sulfur atoms. The bonding energy between inter-layer S-S and intralayer S-S and Zr-Zr was much weaker than that between the Zr-S intra-layer bonding.
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