Electronic structure of mononuclear Cu-based molecule from density-functional theory with self-interaction correction

We investigate the electronic structure of a planar mononuclear Cu-based molecule [Cu(C6H4S2)2]z in two oxidation states (z = −2, −1) using density-functional theory (DFT) with Fermi–Löwdin orbital (FLO) self-interaction correction (SIC). The dianionic Cu-based molecule was proposed to be a promisin...

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Veröffentlicht in:	The Journal of chemical physics 2021-07, Vol.155 (1), p.014106-014106
Hauptverfasser:	Karanovich, Anri, Yamamoto, Yoh, Jackson, Koblar Alan, Park, Kyungwha
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Coupling (molecular) Density functional theory Electron spin Electronic structure Energy gap Molecular orbitals Molecular structure Optimization Oxidation Qubits (quantum computing)
Online-Zugang:	Volltext
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