2004/11/22 by В. С. Гурин, V. S. Gurin, Gurin, V. S.
Chemistry · Physics and Astronomy · #FOS: Physical sciences #Fullerene Chemistry and Applications #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.cond-mat/0411566
8 pages, 2 figures
arxiv created 2004/11/22 · openalex publication_date 2004/11/22 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The models of endofullerenes C60 and C82 with silver atom or diatomic silver are calculated with ab initio SCF Hartree-Fock methods including the full geometry optimization. Ag@C60 is a bound system with positive binding energy while Ag2@C60 is not because strong geometrical strain. Silver atom is located at some distance from the cage center in the lower-energy model, and the structure reduces the symmetry. The endo-structures with the C82 cage can exist with both mono- and diatomic silver. Electronic charge transfer in all structures occurs from the carbon cage to silver.