Investigation into molecular properties of pristine corannulene and its analogs with B/N-doping at hub location
作者： Zeinab Biglari , Hassan Rezaei
DOI: 10.1016/J.COMPTC.2020.113002
关键词:
摘要: Abstract A suitable approach to modify the fundamental nature of π-conjugated systems is embed elements main groups into their framework, giving rise attractive electronic and optoelectronic properties. We have replaced one five carbon atoms at hub position corannulene (Cor.) with B N atoms. The nonlinear optical (NLO) properties considered structures were explored using DFT calculations. HOMO-LUMO gaps (HLG) doped been narrowed about 38–70%. chemical hardness (η) all (0.63–1.34 eV) has decreased compared Cor. (2.17 eV) reactivity increased. Also, first static hyperpolarizability (β0) calculated it significantly improved in 3B-hub structure.
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