二维富勒烯分子网络结构稳定性及电子特性

Density functional theory was calculationed to investigate the electronic strueture properties and mechanical characteristics of two-dimensional network structures construeted from different-sized fullerene molecules (C20,C24, C36, Cm, C72). Two symmetrical structures, the quasi -hexagonal and quasi-tetragonal phases,were explored. By calculating binding energies,we validated the rationality of these unknown two-dimensional fullerene molecular network structures. Through the analysis of electron localization funetions and charge density differences, we clarified the strengths and weaknesses of covalent bonds and charge transfer during the formation of two-dimensional fullerene molecular networks. Furthermore, we computed the electronic density of states, band structures, and electron orbital wave funetions of various networks, which revealed that two-dimensional network structures possess the diverse electronic strueture characteristics, such as encompassing metallic states, semi-metallic topological states, narrow-bandgap semiconduetor states,and wide-bandgap semiconductor states. These findings unveil the rieh physieal and chemical prop-erties of two-dimensional fullerene molecular networks of varying sizes. In addition, two-dimensional fullerene moleeular networks exhibit eharaeteristics of brittle fraeture similar to those found in two-dimensional materials under uniaxial tension. Furthermore, the bandgap gradually diminishes with the increase of strain.