内嵌金属富勒烯Ce_(2)@C_(100)与碳纳米环之间的相互作用  

Interaction Between Embedded Metallofullerene Ce_(2)@C_(100)and Carbon Nanorings

作　　者：李旺昌 刘洋 杨文静 张竹霞[3] 崔鹏 Li Wangchang;Liu Yang;Yang Wenjing;Zhang Zhuxia;Cui Peng(Key Laboratory of Interface Science and Engineering in Advanced Materials of Ministry of Education,Taiyuan University of Technology,Taiyuan 030024,China;College of Material Science and Engineering,Taiyuan University of Technology,Taiyuan 030024,China;College of Chemistry Science,Taiyuan University of Technology,Taiyuan 030024,China;School of Information,Guizhou University of Finance and Economics,Guiyang 550025,China)

机构地区：[1]太原理工大学新材料界面科学与工程教育部重点实验室,太原030024 [2]太原理工大学材料科学与工程学院,太原030024 [3]太原理工大学化学学院,太原030024 [4]贵州财经大学信息学院,贵阳550025

出　　处：《微纳电子技术》2023年第12期1943-1952,共10页Micronanoelectronic Technology

基　　金：国家自然科学基金(21963004);贵州省科技计划基金项目(QKH-[2018]-1022,QKH-[2019]-1044);贵州省教育厅科技拔尖人才项目(QJJ-[2022]-080)。

摘　　要：铈基金属富勒烯中内嵌的Ce^(3+)([Xe]4f^(1))上存在一个不成对的f电子,导致其具有顺磁性。将铈基金属富勒烯内嵌于大环分子内形成的复合结构,通过限域的方式实现了金属富勒烯的定向排布,因此研究复合物结构中的主客体相互作用可为金属富勒烯基器件的构建提供理论指导。基于密度泛函理论(DFT),使用全氟环对苯撑(PF[12]CPP,主体分子)和铈基金属富勒烯(Ce_(2)@D_(5)(450)-C_(100),客体分子)构建了主客体复合物结构,并对其进行了详尽的研究和分析。计算结果表明Ce_(2)@D_(5)(450)-C_(100)分子倾向于半躺在主体分子的空腔中,且自旋多重度为3时体系有着更好的稳定性。弱相互作用分析显示主客体之间通过π-π相互作用结合,且弱相互作用区域与主客体之间的界面距离有关。这些结果为基于金属富勒烯的主客体体系研究提供了理论支持。There is one unpaired f electron in Ce^(3+)([Xe]4f^(1))embedded in cerium-based metallofullerenes,which brings about paramagnetism.The composite structure formed by embedding cerium-based metallofullerenes in macrocyclic molecules realizes the directional arrangement of metallofullerenes by means of limited domain.Therefore,the study of the host-guest interaction in the composite structure can provide theoretical guidance for the construction of metallofullerene-based devices.Based on the density functional theory(DFT),the host-guest composite structure was constructed by using perfluoro-p-phenylene(PF[12]CPP,the host molecule)and cerium-based metallofullerene(Ce_(2)@D_(5)(450)-C_(100),the guest molecule),and was studied and analyzed in detail.The calculation results show that Ce_(2)@D_(5)(450)-C_(100) molecules tend to lie half in the cavity of the host molecule,and the system has better stability when the spin multiplicity is 3.The weak interaction analysis shows that the host and guest are combined byπ-πinteraction,and the weak interaction region is related to the interface distance between the host and guest.These results provide theoretical support for the study of host-guest system based on metallofullerenes.

关 键 词：内嵌金属富勒烯 碳纳米环 密度泛函理论 主客体体系 顺磁性 

分 类 号：TB383[一般工业技术—材料科学与工程]