Diradical Characters of s-Indaceno[1,2,3-cd;5,6,7-c’d’]Diphenalene with and without Interaction with MgO(001)

• Published in: E-journal of surface science and nanotechnology Vol. 20; no. 2
• Main Authors: Tada, Kohei, Ozaki, Hiroyuki, Fujimaru, Koji, Kitagawa, Yasutaka, Kawakami, Takashi, Okumura, Mitsutaka
• Format: Journal Article
• Language: English; Japanese
• Published: Tokyo Japan Science and Technology Agency 01.01.2022
• Subjects: Density functional theory; Magnesium oxide; Magnets; Mathematical analysis; Plane waves; Quantum computers; Shells (structural forms); Steric hindrance; Superconductivity

Diradical character is important for investigating and predicting the functions of singlet biradical molecules. Singlet biradical molecules possess many unique properties, and their immobilisation by surfaces has been extensively studied for applications in devices, such as quantum computers, single...