Theoretical Study of Endohedral Fullerenes M@C60 (M = Li, Na, or K) in Periodic Boundary Conditions
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DOI: 10.1134/s1063776120090034
Abstract: Density functional calculations in periodic boundary conditions (PBCs) were performed to investigate the structural and electronic properties of neutral and charged M@C60 (M = Li, Na, or K). Minimal energy structures for each compounds were… read more here.
Keywords: endohedral fullerenes; theoretical study; fullerenes c60; boundary conditions ... See more keywords