How will the benzyne group -C6H4 affect the structure, electronic and optical properties of M3N@C80 (M = Sc, Y)?
详细信息 查看全文
- 作者：Shengbin Li ; Chunmei Tang ; tcmnj@163.com" class="auth_mail" title="E-mail the corresponding author ; Xue Zhang
- 关键词：Endohedral fullerene ; &ndash ; C6H4 ; Sc3N@C80 ; Y3N@C80 ; Density functional theory
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：15 May 2016
- 年：2016
- 卷：1084
- 期：Complete
- 页码：17-24
- 全文大小：1856 K
文摘
- •
The benzoadducts of M3N@C80 (M = Sc, Y) are most distorted in the addition sites.
- •
The M3N@C80 (M = Sc, Y)–C6H4 structures are kinetically and thermodynamically stable.
- •
The C6H4 group obviously affects polarizabilities of M3N@C80 (M = Sc, Y).