One-dimensional metallic conducting pathway of cyclohexyl-substituted spiro-biphenalenyl neutral radical molecular crystal.

关键词: Fermi level 、 Electronic structure 、 Crystal 、 Ab initio 、 Electronic band structure 、 Computational chemistry 、 Density functional theory 、 Density of states 、 Chemistry 、 Molecular physics 、 Ab initio quantum chemistry methods

摘要: … β π , which characterize the intramolecular spiro-conjugation and the intermolecular π−π overlap, … the intramolecular spiro-conjugation and the intermolecular π−π overlap, respectively. …