基於休克爾-倫敦模型對磁場誘發佩爾斯不穩定性的分析:以輪烯為例

Abstract

本研究基於休克爾-倫敦模型，探討共軛分子體系中的佩爾斯不穩定性及其在外加磁場影響下的行為, 結合理論分析與數值計算，解析共軛分子在磁場作用下的電子結構變化，並探討其對分子穩定性與能量分佈的影響。透過對磁場下的電子態變化進行計算與分析，我們揭示了共軛體系在磁場作用下可能發生佩爾斯不穩定性，並對未來相關材料的設計提供理論指引。

This study is based on the Huckel–London model to investigate the Peierls instability in conjugated molecular systems and its behavior under an applied magnetic field. By combining theoretical analysis with numerical calculations, we investigate the evolution of the electronic structure of conjugated molecules induced by the magnetic field and assess their impact on molecular stability and energy distribution. Our computations and analyses of the electronic states under a magnetic field reveal that conjugated systems may undergo Peierls instability, providing theoretical guidance for the future design of related materials.