Endohedrally palladium doped Si-60-ZINDO/1 treatment

Date

2001-07-16

Author

Türker, Burhan Lemi

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Endohedrally palladium atom doped Si-60, Pd@Si-60 is compared with Si-60 molecule structurally and quantum chemically by using ZINDO/1 (RHF) type semiempirical approach. The results indicate that donor-acceptor type pi -interaction between the Pd atom and Si-60 cage should occur, thus the dopant atom causes some geometry distortions and affects the molecular orbitals of Si-60.

Subject Keywords

Si-60, Pd@Si-60, Fullerenes, Endohedral substitution, ZINDO/1 calculations

URI

https://hdl.handle.net/11511/62373

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(01)00429-8

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “Endohedrally palladium doped Si-60-ZINDO/1 treatment,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 45–49, 2001, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62373.