Endohedral zinc doped Si-60 - AM1 treatment

2000-01-01
Türker, Burhan Lemi
Endohedrally Zn and Zn2+ doped Si-60 structures, Zn@Si-60 and Zn2+@Si60, are considered for AM1 type semiempirical molecular orbital treatment at the restricted Hartree-Fock level. The calculations reveal that these structures should be stable but highly endothermic. The dopants, Zn and Zn2+, undergo some interactions with the Si-60 cage causing some geometry distortions and affecting the molecular orbitals.
ACH-MODELS IN CHEMISTRY

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Citation Formats
B. L. Türker, “Endohedral zinc doped Si-60 - AM1 treatment,” ACH-MODELS IN CHEMISTRY, pp. 511–517, 2000, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62264.