Abstract
The bonding properties of $3d$ transition-metal (TM) disilicides are explored by the use of the discrete variational $X\ensuremath{\alpha}$ cluster method. The calculated density of states of whole $3d$ TM disilicides reproduce well the characters obtained by photoemission spectroscopy. Mulliken's population analysis reveals that the bonding is dominated by the comparable interactions of TM-Si and Si-Si. The main participant of TM-Si bonds shifts from $3d\ensuremath{-}\mathrm{Si}$ bonding for the middle $3d$ TM disilicides to $4sp\ensuremath{-}\mathrm{Si}$ bonding for the late $3d$ TM disilicides.
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