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

Polad S., ERKOÇ Ş.

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, vol.8, no.4, pp.694-706, 2011 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 8 Issue: 4
  • Publication Date: 2011
  • Doi Number: 10.1166/jctn.2011.1740
  • Journal Name: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.694-706
  • Keywords: Quantum Information, Qubits, Fullerenes, Density Functional Theory, ELECTRONIC-STRUCTURE, QUANTUM, N-AT-C-60, LA-AT-C-82, BA-AT-C-60, P-AT-C-60, LANTHANUM, ESR
  • Middle East Technical University Affiliated: Yes

Abstract

We have calculated the optimized geometries, electronic structures and spin distributions of metal and non-metal elements Li, Na, N and P doped C-60 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 C-60 fullerene dimers and trimers are well isolated and preserve their electronic structures while charge transfer processes occur between metal elements (Li, Na) and C-60 structures. Energy calculations showed that both doped and undoped linear C-60 structures are energetically lower than triangular C-60 structures. Calculated spin density distributions make non-metal doped C-60 structures advantageous over metal doped C-60 cases as spin cluster qubits.