XeO_(3)中与惰性气体键有关的相变和键的对称化  

Phase Transition and Bond Symmetrization Associated with Noble Gas Bond in XeO_(3)

作　　者：张旭 董健 卢敏[1] 侯春菊[1] Xu Zhang;Jian Dong;Min Lu;Chun-Ju Hou(School of Science,JiangXi University of Science and Technology,Ganzhou 341000,China)

机构地区：[1]江西理工大学理学院,赣州341000

出　　处：《Chinese Journal of Chemical Physics》2023年第6期740-746,I0057,共8页化学物理学报（英文）

基　　金：supported by the National Key R&D Program of China(No.2020YFA0714400);Special Fund for Theoretical Physics of the National Natural Science Foundation of China(No.11547026);the Doctoral Sci-entific Research Foundation of Jiangxi University of Science and Technology(No.205200100506);the Foundation of Jiangxi Educational Commission(No.GJJ2200838).

摘　　要：本文采用第一性原理计算研究了压力诱导下的三氧化氙晶体的结构相变.研究发现在压强约2.18 GPa时,发生了由低压P2_(1)2_(1)2_(1)相到高压Pnma相的结构相变,同时伴随体积的急剧减小.对称性化的Xe-O_(2)键使高压相具有更好的结构对称性.相变可能由O原子在惰性气体键Xe-O_(3)...Xe内部由O_(3)跳跃至O_(2)格点和近邻的两个Xe原子沿y方向的相对运动共同引起.电子空域函数分析显示位于Xe原子同侧的三个Xe-O共价键可能是Xe^(6+)出现孤对电子轮廓外形的原因.The pressure-induced structural phase transition of XeO_(3) is studied by first principle calculations.The transition from P2_(1)2_(1)2_(1) to Pnma accompanied by a drastic reduction of volume is found at 2.18 GPa.The symmetrilized Xe−O_(2) bonds give rise to the better symmetry of high pressure phase.O-hopping between different possible local minima and the motion of Xe along the y axis may be responsible for phase transition.Results of electron localization function indicate that three ipsilateral Xe−O bonds lead to a lone-pair contour of Xe^(6+).

关 键 词：第一性原理计算 相变 高压 O跳跃 

分 类 号：O641.3[理学—物理化学]