Stability of the chain structure in liquid KxTe1Àx „xÄ0.0, 0.2, and 0.5...: Ab initio molecular-dynamics simulations
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چکیده
The stability of local chain structures formed by Te atoms in liquid KxTe12x mixtures (x50.0, 0.2, and 0.5! is studied by ab initio molecular-dynamics simulations. It is confirmed by investigating the atomic and electronic structures that at x50.2, the chain structure of Te is stabilized by the presence of K atoms compared with the pure liquid Te, and that, at the equiatomic concentration, most of the Te atoms form the Te2 22 dimers, as expected by the Zintl rule. From the time evolution of local atomic configurations, it is found that the Zintl Te2 22 dimers interact with each other, and the bond breaking and the rearrangement of dimers occur rather frequently.
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