Stability of the chain structure in liquid KxTe1-x (x=0.0, 0.2, and 0.5): Ab initio molecular-dynamics simulations - art. no. 094206

The stability of local chain structures formed by Te atoms in liquid KxTe1- x mixtures (x = 0.0, 0.2, and 0.5) is studied by ab initio molecular-dynami cs simulations. It is confirmed by investigating the atomic and electronic structures that at x = 0.2, the chain structure of Te is stabilized by the presence of K atoms compared with the pure liquid Te, and that, at the equi atomic concentration, most of the Te atoms form the Te-2(2-) dimers, as exp ected by the Zintl rule. From the time evolution of local atomic configurat ions, it is found that the Zintl Te-2(2-) dimers interact with each other, and the bond breaking and the rearrangement of dimers occur rather frequent ly.