Magnetic properties of laterally connected super-zethrene chains: Insights from spin-polarized calculations

Abstract

This study investigates the optimized molecular structures, stability, electronic, optical, and transport properties of super-zethrene (SZ) chains connected by C-atoms. Through computational analysis, the research uncovers intriguing structural features, such as SZ's planarity compared to non-planar conformations in derivatives. Binding energy calculations reveal increasing stability with the increase of the connected SZ, with 3SZ-3C emerging as the most stable configuration. Spin-polarized calculations show that SZ has antiferromagnetic spin ordering that is kept unchanged after connection with an even number of C-atoms. In some chains connected with an odd number of C-atoms, the chain becomes ferromagnetic with spin-triplet multiplicity. Spin-up electronic characteristics exhibit consistent trends, except for 2SZ-3C, with energy gap reductions tied to higher n, notably in 3SZ-2C and 2SZ-2C. Quantum stability parameters and electrical conductivity evaluations emphasize desirable electronic attributes, suggesting potential applications. Molecular electrostatic potential (MEP) studies pinpoint reactive sites, crucial for understanding chemical behavior. UV–Vis absorption spectra demonstrate distinctive optical transitions influenced by n and m variations. Current/voltage profiles showcase unique electrical trends, highlighting saturation points linked to the number of connecting carbon atoms. Collectively, this study provides a comprehensive exploration of laterally connected SZ chains, revealing their structural, electronic, optical, magnetic, and electrical properties, offering prospects for diverse electronic and optoelectronic applications.