Local Atomic Structure and Chemical Bonding in Liquid In_2Te_3: An ab initio Molecular Dynamics Simulation

【Author】

QingHai Hao College of Science Civil Aviation University of China Tianjin,China

【Abstract】

Local atomic structure and chemical bonding in liquid In2Te3 were investigated ab initio molecular dynamics simulations.The pair-correlation functions and the bond angle distribution functions were calculated,which indicate the triangular-pyramidal network units exist in liquid In2Te3 at lower temperatures.When temperature increases,the network units are distorted.Our calculated results of the angular limited bond-bond correlation functions firstly show that there are Peierls distorted Te-Te bonds between the short strong intrachain covalent bonds and long weak interchain bonds in the network of liquid In2Te3 at low temperatures.However,it is not the case at high temperatures,which suggests that the temperature effect of the Peierls-type distorted local atomic structures may be responsible for the striking anomalies of many thermophysical properties of liquid In2Te3.The calculated DOS and LDOS shows that an obvious change from semiconducting to metallic occurs corresponding to atomic structure change when temperature increases.

【Keywords】

liquid In2Te3;ab initio molecular dynamics simulations;local atomic structure;chemical bonding

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