Structures, stabilities and spectra of endohedral mono-metallofullerenes M@C66 (M=Ca, Sr, Ba): A first-principles study
Cui Peng, , Zhang Zhuxia, Sharman Edward, Jiang Jun
1. School of Information, Guizhou University of Finance and Economics, Guiyang 550025, China;<br>2. Department of Chemistry and Materials Science, University of Science and Technology of China, Hefei 230026, China;<br>3. College of Aeronautics and Astronautics, Taiyuan University of Technology, Taiyuan 030024, China;<br>4. Department of Neurology, University of California, Irvine, California 92697, USA<br>*Corresponding author: jiangj1@ustc.edu.cn
About author:Cui Peng received his Ph.D. degree in Theoretical and Computational Chemistry from Shandong University, China. He is currently an associate professor at Guizhou University of Finance and Economics. His research interests cover fullerene-based electronic devices, and high-performance computations, and machine learning. Jiang Jun (corresponding author) received his Ph.D. degree in Theoretical Chemistry at Royal Institute of Technology, Sweden. He is currently a professor at University of Science and Technology of China. His major research interests focus on the development and employment of multi-scale modeling methods for exciton kinetics in complex system, while targeting on a wide range of physics and chemistry applications such as photocatalysis, photochemistry, and nonlinear spectroscopy.
CUI Peng, ZHANG Zhuxia, Edward SHARMAN, JIANG Jun. Structures, stabilities and spectra of endohedral mono-metallofullerenes M@C66 (M=Ca, Sr, Ba): A first-principles study[J]. Journal of University of Science and Technology of China, 2020, 50(11): 1419-1430.