발간논문

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Vol.38, No.6, 836 ~ 841, 2000
Title
Pesearch Paper / Mathematical Modeling : A Study on Electronic Structures of Li or Fe Intercalated TiS2 Using DV - Xα Molecular Orbital Method
김양수Yang Soo Kim,박화수Hwa Soo Park,장명철Myung Chul Chang,진영철Young Cheol Jin
Abstract
Discrete-variational(DV)-Xα method has been applied to investigate the electronic structures of layered compound TiS₂ intercalated with Li or Fe. The chemical bonding properties of the atoms were examined by plotting bond overlap population of electron states. The plot of density of status supported the covalent bonding properties by showing the overlap between the electronic states. There is a strong tendency of covalent bonding between Ti and S. In the presence of Li and Fe, the bond overlap population of Ti-S bonding decreases sharing the covalency with Li-S or Fe-S. The ionic character of the intercalating atom was negligible. The results of the calculation of TiS₂ indicate that DV-Xα method can be widely applied in the research area of electronic structures. It could also be used to develop a new practical material.
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