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Article

Electronic Properties of Carbon Nanobelts Predicted by Thermally-Assisted-Occupation DFT

by 1 and 1,2,3,*
1
Department of Physics, National Taiwan University, Taipei 10617, Taiwan
2
Center for Theoretical Physics and Center for Quantum Science and Engineering, National Taiwan University, Taipei 10617, Taiwan
3
Physics Division, National Center for Theoretical Sciences, Taipei 10617, Taiwan
*
Author to whom correspondence should be addressed.
Academic Editor: Frederik Tielens
Nanomaterials 2021, 11(9), 2224; https://doi.org/10.3390/nano11092224
Received: 2 August 2021 / Revised: 23 August 2021 / Accepted: 26 August 2021 / Published: 29 August 2021
(This article belongs to the Special Issue Theoretical Calculation and Molecular Modeling of Nanomaterials)
Accurate prediction of properties of large-scale multi-reference (MR) electronic systems remains difficult for traditional computational methods (e.g., the Hartree–Fock theory and Kohn–Sham density functional theory (DFT)). Recently, thermally-assisted-occupation (TAO)-DFT has been demonstrated to offer reliable description of electronic properties of various large-scale MR electronic systems. Consequently, in this work, TAO-DFT is used to unlock the electronic properties associated with C-Belt[n] (i.e., the carbon nanobelts containing n fused 12-membered carbon rings). Our calculations show that for all the system sizes reported (n = 4–24), C-Belt[n] have singlet ground states. In general, the larger the size of C-Belt[n], the more pronounced the MR character of ground-state C-Belt[n], as evident from the symmetrized von Neumann entropy and the occupation numbers of active TAO-orbitals. Furthermore, the active TAO-orbitals are delocalized along the circumference of C-Belt[n], as evident from the visualization of active TAO-orbitals. View Full-Text
Keywords: TAO-DFT; carbon nanobelts; multi-reference character; electronic properties TAO-DFT; carbon nanobelts; multi-reference character; electronic properties
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MDPI and ACS Style

Seenithurai, S.; Chai, J.-D. Electronic Properties of Carbon Nanobelts Predicted by Thermally-Assisted-Occupation DFT. Nanomaterials 2021, 11, 2224. https://doi.org/10.3390/nano11092224

AMA Style

Seenithurai S, Chai J-D. Electronic Properties of Carbon Nanobelts Predicted by Thermally-Assisted-Occupation DFT. Nanomaterials. 2021; 11(9):2224. https://doi.org/10.3390/nano11092224

Chicago/Turabian Style

Seenithurai, Sonai, and Jeng-Da Chai. 2021. "Electronic Properties of Carbon Nanobelts Predicted by Thermally-Assisted-Occupation DFT" Nanomaterials 11, no. 9: 2224. https://doi.org/10.3390/nano11092224

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