Theoretical aspects of Si-60 structure having endohedral beryllium species, Be and Be+2

Date

2001-07-30

Author

Türker, Burhan Lemi

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Endohedrally Be and Be+2 doped Si-60 structures, Be@Si-60 and Be+2C@Si-60 are considered for AM1 type semiempirical molecular orbital treatment at the restricted Hartree-Fock level. The highly endothermic but stable structures are expected as the result of the calculations. Some donor-acceptor type electronic interaction between the dopants, Be and Be+2, and Si-60 cage occurs, causing some geometry distortions leading to high dipole moments as well as affecting the molecular orbitals

Subject Keywords

Be@Si-60, Be+2@Si-60, Si-60, Endohedral doping, AM1 calculations, Molecular orbital calculations

URI

https://hdl.handle.net/11511/62398

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(01)00524-3

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “Theoretical aspects of Si-60 structure having endohedral beryllium species, Be and Be+2,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 185–189, 2001, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62398.