原子与分子物理学报2026，Vol.43Issue(6)：61-68,8.DOI:10.19855/j.1000-0364.2026.062002
基于超氧原子Be@Sn9构建的超分子组装体
Super-chalcogen atom Be@Sn9-based supramolecular assemblies
摘要
Abstract
With the aid of density functional theory(DFT)calculations,we found that super-chalcogen atom Be@Sn9 prefers to couple with a typical(super)alkaline-earth metals M(M=Ca,FLi3)to form stable ionic compounds M(Be@Sn9)to mimic CaO/CaS molecule,to bind with two(super)alkalis metals AM(AM=Li,Li3O,Na3O,K3O,Mg2F3,Ca2F3)to form a OLi2-like divalent ionic supersalts compounds AM2(Be@Sn9),or to unite with one or two multiple valence superatoms M'(M'=Al7-,Al7 Li)to make up supramolecular assem-blies M'(Be@Sn9)and M'(Be@Sn9)2 analogue of carbon oxides/silicon oxides.By analyzing their geometric structures,bonding characteristics and stability,it is confirmed that the Be@Sn9 superatom exhibits chemical be-havior characteristics similar to those of oxygen group elements.关键词
超氧原子/超分子/密度泛函理论(DFT)/(超)碱(土)金属/组装体Key words
Super-chalcogen atom/Supramolecular/Density functional theory(DFT)/(Super)alkali(earth)metals/Assemblies分类
数理科学引用本文复制引用
薛朵梅,李莹,赵婉彤,赵玉英,智丽飞..基于超氧原子Be@Sn9构建的超分子组装体[J].原子与分子物理学报,2026,43(6):61-68,8.基金项目
国家自然青年基金(52305275) （52305275）
山西省重点研发计划(202102090301026) （202102090301026）
山西省基础研究计划(TZLH20230818004,202303021222180,202303021212072) （TZLH20230818004,202303021222180,202303021212072）
山西省高等学校科技创新项目(2023L183) （2023L183）
山西省人才科研启动基金(DC2200004913) （DC2200004913）
博士(后)科研启动基金(20192065) （后）
