Reconstruction and stability of Fe_(3)O_(4)(001)surface:An investigation based on particle swarm optimization and machine learning

作     者：柳洪盛 赵圆圆 邱实 赵纪军 高峻峰 Hongsheng Liu;Yuanyuan Zhao;Shi Qiu;Jijun Zhao;Junfeng Gao

作者机构：Key Laboratory of Materials Modification by LaserIon and Electron Beams(Dalian University of Technology)Ministry of EducationDalian 116024China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2023年第32卷第5期

页      面：27-31页

核心收录：

学科分类：12[管理学] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 070205[理学-凝聚态物理] 08[工学] 1201[管理学-管理科学与工程(可授管理学、工学学位)] 081104[工学-模式识别与智能系统] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0835[工学-软件工程] 0811[工学-控制科学与工程] 0812[工学-计算机科学与技术（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：the National Natural Science Foundation of China(Grant Nos.12004064,12074053,and 91961204) the Fundamental Research Funds for the Central Universities(Grant No.DUT22LK11) XingLiaoYingCai Project of Liaoning Province,China(Grant No.XLYC1907163) 

主　　题：surface reconstruction magnetite surface particle swarm optimization machine learning 

摘      要：Magnetite nanoparticles show promising applications in drug delivery,catalysis,and *** surface of magnetite plays an important role in these ***,it is critical to understand the surface structure of Fe_(3)O_(4)at atomic ***,using a combination of first-principles calculations,particle swarm optimization(PSO)method and machine learning,we investigate the possible reconstruction and stability of Fe_(3)O_(4)(001)*** results show that besides the subsurface cation vacancy(SCV)reconstruction,an A layer with Fe vacancy(A-layer-V_(Fe))reconstruction of the(001)surface also shows very low surface energy especially at oxygen poor *** dynamics simulation based on the iron–oxygen interaction potential function fitted by machine learning further confirms the thermodynamic stability of the A-layer-V_(Fe)*** results are also instructive for the study of surface reconstruction of other metal oxides.