Slanina Zdeněk, Uhlík Filip, Akasaka Takeshi, Lu Xing, Adamowicz Ludwik
Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ 85721, USA.
State Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China.
Nanomaterials (Basel). 2025 Aug 21;15(16):1287. doi: 10.3390/nano15161287.
This article presents computational studies of non-metal fullerene endohedrals, which are useful for understanding and interpreting experimental results. The encapsulated non-metal species are simple molecules like H, N, CO, HF, NH, HO, HO, and their aggregates. Predictions of thermodynamic stability and reaction populations are reviewed, based on quantum-chemical and statistical-thermodynamic treatments. As fullerene syntheses are performed at high temperatures, some of the calculations are based on both the encapsulation potential energy and the encapsulation Gibbs energy changes.
本文介绍了非金属富勒烯包合物的计算研究，这有助于理解和解释实验结果。被包封的非金属物种是诸如H、N、CO、HF、NH、HO、HO等简单分子及其聚集体。基于量子化学和统计热力学处理方法，综述了热力学稳定性和反应总体的预测。由于富勒烯合成是在高温下进行的，一些计算基于包封势能和包封吉布斯自由能变化。
