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

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

145
views

0
downloads

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

Suggestions

OpenMETU
Core

1,3-Dipolar Cycloaddition Reactions of 1-Methyl-3-Oxidopyridinium Betaine with C-70-A Theoretical Study Türker, Burhan Lemi; Gumus, Selcuk (American Scientific Publishers, 2009-04-01) In the present study, the molecular orbital properties of 1,3-dipolar cycloaddition products of 1-methyl-3-oxidopyridinium betaine with C-70 have been investigated theoretically at the level of PM3 (RHF) type semi empirical quantum chemical calculations and then single point DFT calculations were performed for the energies. The betaine acts as a 4 pi-component across its 2,6-positions and certain C=C bonds of C-70 act as 2 pi-component in the 1,3-dipolar cycloadditions considered presently. Various cycloadd...
Enhancement of H-2 Storage in Carbon Nanotubes via Doping with a Boron Nitride Ring Onay, Aytun Koyuncular; Erkoç, Şakir (American Scientific Publishers, 2009-04-01) Hydrogen storage capacity of carbon nanotubes with different chirality have been investigated by performing quantum chemical methods at semiempirical and DFT levels of calculations. It has been found that boron nitrite substitutional doping increases the hydrogen storage capacity of carbon nanotubes.
Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds Surucu, Gokhan; IŞIK, MEHMET; CANDAN, ABDULLAH; Wang, Xiaotian; Güllü, Hasan Hüseyin (Elsevier BV, 2020-06-15) Structural, electronic, magnetic, mechanical and lattice dynamical properties of XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds have been investigated according to density functional theory and generalized gradient approximation. Among alpha, beta and gamma structural phases, gamma-phase structure has been found as the most stability characteristics depending on the calculated formation enthalpies, energy-volume dependencies and Cauchy pressures. Energy-volume plots of possible magnetic orders of gamma-phase ...
Structural and Electronic Properties of GamSen Microclusters: Density Functional Theory Calculations Pekoz, Rengin; Erkoç, Şakir (American Scientific Publishers, 2009-04-01) Structural and electronic properties of GamSen, m + n < 5, microclusters are investigated using density functional theory at two different exchange-correlation functional and three different basis sets. Ground states of gallium, selenium, and their various binary combinations containing 2-5 atoms are identified. The optimum geometries, binding energies, vibrational properties, electronic structures, the possible dissociation channels and the energies of the clusters are obtained and compared with available ...
Effects of Water Related Defects on Pentacene and Picene Molecules Pekoz, R.; Erkoç, Şakir (American Scientific Publishers, 2010-10-01) The effect of water molecule related defects in two different kind of polyacene molecules, pentacene and picene, have been reported by means of density functional theory calculations. The structural and electronic properties of the oxygen-, hydrogen- and hydroxide-defected pentacene and picene molecules have been investigated. Defected pentacene molecules are found to be more stable than defected picene molecules by 0.02 eV. HOMO-LUMO energy differences of defected pentacene are larger than that of pure pen...

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.