超原子复合物Al_3-X(X=F,LiF_2,BeF_3,BF_4)与Al_3-M(M=Li,FLi_2,OLi_3,NLi_4)的结构性质和芳香性研究
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- 英文论文题名：Al_3 as a Building Block in Superatom Compounds Al_3-X(X = F, LiF_2, BeF_3, BF_4) and Al_3-M(M = Li, FLi_2, OLi_3, NLi_4)
- 论文作者：李莹 ; 杨辉
- 英文论文作者：Ying Li ; Hui Yang ; Institute of Theoretical Chemistry ; Jilin University
- 年：2016
- 作者机构：吉林大学理论化学研究所;
- 论文关键词：超原子 ; 复合物 ; 键能 ; 芳香性 ; 理论计算
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十分会：纳米体系理论与模拟
- 语种：中文
- 分类号：O611
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十分会 ; 纳米体系理论与模拟
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：252k
- 原文格式：D
- 会议级别：全国
摘要
"超原子"是可以模拟化学周期表中原子的化学行为的一类稳定的原子团簇,且可以作为基本结构单元去搭建具有特殊结构和性质的新型纳米材料,已成为当前理论预测和实验研究的热门领域,受到越来越多科学家的关注。本文设计了两类超原子复合物Al_3-X(X=F,Li F_2,BeF_3,BF_4)和Al_3-M(M=Li,FLi_2,OLi_3,NLi_4),讨论了复合物的结构、相对稳定性及复合物中两个团簇之间的相互作用大小和类型,此外,我们通过复合物的最高占据分子轨道特征分析和NICS计算揭示了这两类复合物的芳香性特征。
Two new types of superatom compounds, Al_3-X(X = F, LiF_2, BeF_3, BF_4) and Al_3-M(M = Li, FLi_2, OLi_3, NLi_4), are theoretically predicted at the MP2/6-311+(3df) computational level. Large bond energies and HOMO-LUMO gaps indicate strong interactions between Al_3 and(super)atoms. NBO as well as the AIM analyses reveal the ionic bonding nature between Al_3 and X. Meanwhile, the interaction between Al_3 and M features a combination of ionic bond and Al-Li metallic bond. The character of HOMO of each species and NICS values indicate the aromaticity of Al_3-X and Al_3-M compound.
Two new types of superatom compounds, Al_3-X(X = F, LiF_2, BeF_3, BF_4) and Al_3-M(M = Li, FLi_2, OLi_3, NLi_4), are theoretically predicted at the MP2/6-311+(3df) computational level. Large bond energies and HOMO-LUMO gaps indicate strong interactions between Al_3 and(super)atoms. NBO as well as the AIM analyses reveal the ionic bonding nature between Al_3 and X. Meanwhile, the interaction between Al_3 and M features a combination of ionic bond and Al-Li metallic bond. The character of HOMO of each species and NICS values indicate the aromaticity of Al_3-X and Al_3-M compound.
引文
[1]Hou,N.;Wu,D.;Li,Y.;Li,Z.R.;J.Am.Chem.Soc.2014,136:2921.
[2]Li,Y.;Wu,D.;Li,Z.R.;Inorg.Chem.2008,47:9773.
[2]Li,Y.;Wu,D.;Li,Z.R.;Inorg.Chem.2008,47:9773.