LaCu_(2)O_(n)^(-/0)(n=4,5)团簇的负离子光电子能谱和量子化学计算:氧单元与LaCu_(2)O_(3)六元环的相互作用  

Anion Photoelectron Spectroscopy and Quantum Chemical Calculations of LaCu_(2)O_(n)^(-/0)(n=4,5):Interaction between Oxygen Unit and LaCu_(2)O_(3) Six-Membered Ring

作　　者：闫帅廷 徐西玲[1,2] 许洪光 郑卫军[1,2] Shuai-Ting Yan;Xi-Ling Xu;Hong-Guang Xu;Wei-Jun Zheng(Beijing National Laboratory for Molecular Sciences(BNLMS),State Key Laboratory of Molecular Reaction Dynamics,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China;University of Chinese Academy of Sciences,Beijing 100049,China)

机构地区：[1]中国科学院化学研究所,分子科学国家研究中心,分子反应动力学实验室,北京100190 [2]中国科学院大学,北京100049

出　　处：《Chinese Journal of Chemical Physics》2024年第2期313-320,I0005-I0009,I0103,I0104,共15页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China(No.21773255).

摘　　要：本文采用负离子光电子能谱实验与理论计算相结合对-铜氧化物团簇LaCu_(2)O_(n-/0)(n=4,5)进行研究,测得LaCu_(2)O_(4)^(-)和LaCu_(2)O_(5)^(-)电子垂直脱附能的实验值分别为3.70和3.79eV.理论计算表明,LaCu_(2)O_(4),5-团簇的基态最稳定结构均以一个LaCu_(2)O_(3)六元环结构为主体,再由一个额外的氧原子或超氧单元与其中的镧原子结合.在LaCu_(2)O_(4)^(-)团簇中,外接的氧原子与LaCu_(2)O_(3)六元环结构之间主要呈现出共价相互作用.而在LaCu_(2)O_(5)^(-)团簇中,超氧单元与LaCu_(2)O_(3)六元环之间存在以诱导力为主导的弱相互作用.We conducted a joint anion photoelectron spectroscopy and theoretical investigation on hybrid lanthanum-copper oxides clusters,LaCu_(2)O_(n−/0)(n=4,5).The experimental vertical detachment energies of LaCu_(2)O_(4)^(‾)and LaCu_(2)O_(5)^(‾)are determined to be 3.70 and 3.79 eV,respectively.Theoretical calculations show that the most stable structures of LaCu_(2)O_(4),5‾are mainly composed of LaCu_(2)O_(3) six-membered ring,with an additional O atom or O_(2) unit interacting with the La atom.In LaCu_(2)O_(4)^(‾),covalent interaction is presented between the external O atom and the LaCu_(2)O_(3) six-membered ring.As for LaCu_(2)O_(5)^(‾)anion,a weak interaction dominated by inductive force is presented between the external O_(2) unit and the LaCu_(2)O_(3) six-membered ring.

关 键 词：量子化学计算 光电子能谱 尺寸选择 

分 类 号：O641.1[理学—物理化学]