Electronic properties of carbon nanobelts predicted by thermally-assisted-occupation dft
Journal
Nanomaterials
Journal Volume
11
Journal Issue
9
Date Issued
2021
Author(s)
Seenithurai S
Abstract
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. ? 2021 by the authors. Licensee MDPI, Basel, Switzerland.
Subjects
Carbon nanobelts; Electronic properties; Multi-reference character; TAO-DFT;
Type
journal article