Investigation of Metal and Non-Metal Doped Dimer and Trimer C-60 Fullerene Chains as Prospective Spin Cluster Qubits

Date

2011-04-01

Author

Polad, S.
Erkoç, Şakir

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We have calculated the optimized geometries, electronic structures and spin distributions of metal and non-metal elements Li, Na, N and P doped C60 fullerene dimers and trimers with different spin multiplicities using hybrid density functional theory (DFT) at the B3LYP/6-31G level of theory. Natural population analysis and Mulliken population analysis show that non-metal elements (N, P) inside the C60 fullerene dimers and trimers are well isolated and preserve their electronic structures while charge transfer processes occur between metal elements (Li, Na) and C60 structures. Energy calculations showed that both doped and undoped linear C60 structures are energetically lower than triangular C60 structures. Calculated spin density distributions make non-metal doped C60 structures advantageous over metal doped C60 cases as spin cluster qubits.

Subject Keywords

Electrical and Electronic Engineering, General Materials Science, General Chemistry, Condensed Matter Physics, Computational Mathematics

URI

https://hdl.handle.net/11511/52379

Journal

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

DOI

https://doi.org/10.1166/jctn.2011.1740

Collections

Department of Physics, Article

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Citation Formats

S. Polad and Ş. Erkoç, “Investigation of Metal and Non-Metal Doped Dimer and Trimer C-60 Fullerene Chains as Prospective Spin Cluster Qubits,” JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, pp. 694–706, 2011, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/52379.