Krisilov Alexey V, Nechaev Igor V, Chernov Vladislav E, Kallu Gie Eli
Faculty of Physics, Voronezh State University, 394018 Voronezh, Russia.
Faculty of Chemistry, Voronezh State University, 394018 Voronezh, Russia.
Molecules. 2025 Aug 19;30(16):3421. doi: 10.3390/molecules30163421.
The endohedral metallofullerenes with a rare-earth metal encapsulated into the carbon cage are nanoparticles with potentially wide applications. We present the results of our quantum-chemical modelling of Sc@C60, Y@C60 and Sc@C60, Y@C60 endofullerenes and calculate their structures and vibrational spectra. Our calculations show that the encapsulation of an additional metal atom inside the carbon cage significantly changes the vibrational spectrum of endofullerene. The most significant changes in the far-IR (below 600 cm) spectra are due to the metal-carbon cage vibration modes.
将稀土金属封装在碳笼中的内嵌金属富勒烯是具有潜在广泛应用的纳米粒子。我们展示了对Sc@C60、Y@C60以及Sc@C60、Y@C60内嵌富勒烯进行量子化学建模的结果，并计算了它们的结构和振动光谱。我们的计算表明，在碳笼内额外封装一个金属原子会显著改变内嵌富勒烯的振动光谱。远红外（低于600 cm）光谱中最显著的变化归因于金属 - 碳笼振动模式。
