Single Step Stone–Wales Transformation Linking Two Thermodynamically Stable Sc2O@C78 Isomers

详细信息    查看全文

• 作者：Pei Zhao ; Meng-Yang Li ; Yi-Jun Guo ; Rui-Sheng Zhao ; Xiang Zhao
• 刊名：Inorganic Chemistry
• 出版年：2016
• 出版时间：March 7, 2016
• 年：2016
• 卷：55
• 期：5
• 页码：2220-2226
• 全文大小：422K
• ISSN：1520-510X

文摘

Among the very recently reported dimetallic oxide fullerenes Sc₂O@C_2n (n = 35–47), a representative Sc₂O@C₇₈ still lacks of further characterizations. Herein, a systematical investigation on Sc₂O@C₇₈ has been performed by density functional theory combined with statistical thermodynamic studies. Two isolated pentagon rule (IPR) satisfying isomers, Sc₂O@D_3h(24109)-C₇₈ and Sc₂O@C_2v(24107)-C₇₈, are disclosed to possess prominent thermodynamic stabilities at the temperature region of fullerene formation. Significantly, these two structures are related by a single Stone–Wales transformation. Moreover, bonding critical points, bond orders, and delocalization indices have been analyzed to uncover covalent interactions in both isomers. In addition, ¹³C NMR spectra and UV–vis-NIR adsorptions of the two stable structures are introduced to assist experimental identification and characterization in the future.