AM1 treatment of (Be plus nH(2)) @C-70 systems

Date

2004-01-23

Author

Türker, Burhan Lemi

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AM1 type semiempirical quantum chemical calculations at the level of restricted Hartree-Fock approach have been performed on endohedrally Be and various numbers of hydrogen doped C-70 system. The results indicate that (Be + nH(2))@C-70 (0 less than or equal to n less than or equal to 10) structures are stable and highly endothermic in nature. Moreover, interactions between the endohedral substituents and the cage are weak.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62385

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2003.10.063

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “AM1 treatment of (Be plus nH(2)) @C-70 systems,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 225–228, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62385.