Organic ligand mediated evolution from superalkalis to superatomic molecules and nanowires

作     者：Jun Li Haicai Huang Jing Chen Yuxiang Bu Shibo Cheng Jun Li;Haicai Huang;Jing Chen;Yuxiang Bu;Shibo Cheng

作者机构：Key Laboratory for Colloid and Interface ChemistryMinistry of EducationSchool of Chemistry and Chemical EngineeringShandong UniversityJinan 250100China Suzhou Institute of Shandong UniversitySuzhou 215123China 

出 版 物：《Nano Research》 (纳米研究（英文版）)

年 卷 期：2022年第15卷第2期

页      面：1162-1170页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

基　　金：supported by the Taishan Scholars Project of Shandong Province(No.ts201712011) the National Natural Science Foundation of China(NSFC)(Nos.21603119 and 21705093) the Natural Science Foundation of Jiangsu Province(No.BK20170396) the Natural Science Foundation of Shandong Province(No.ZR2020ZD35) the Young Scholars Program of Shandong University(YSPSDU)(No.2018WLJH48) the Qilu Youth Scholar Funding of Shandong University 

主　　题：superatom-assembly nanomaterial density functional theory(DFT)calculation superatom networks superatomic molecule ligand-field strategy oriented external electric field 

摘      要：Superatoms are considered as promising building blocks for customizing superatomic molecules and cluster-assembly nanomaterials due to their tunable electronic structures and *** counting rules,which mainly adjust the shell-filling of clusters,are classical strategies in designing ***,by employing the density functional theory(DFT)calculations,we proved that the 1,4-phenylene diisocyanide(CNC_(6)H_(4)NC)ligand could dramatically reduce the adiabatic ionization potentials(AlPs)of the aluminum-based clusters,which have 39,40,and 41 valence electrons,respectively,to give rise to superalkali species without changing their ***,the rigid structure of the ligand can be used as a bridge firmly linking the same or different aluminum-based clusters to form superatomic molecules and *** particular,the bridging process was observed to enhance their nonlinear optical(NLO)responses,which can be further promoted by the oriented external electric field(OEEF).Also,the stable cluster-assembly XAl_(12)(CNC_(6)H_(4)NC)(X=Al,C,and P)nanowires were constructed,which exhibit strong absorption in the visible light *** findings not only suggest an effective ligand-field strategy in superatom design but also unveil the geometrical and electronic evolution from the CNC_(6)H_(4)NC-based superatoms to superatomic molecules and nanomaterials.