莫比乌斯型环多并苯(Mbius[n]cyclacenes,n=7～10)的开壳单态双自由基特性研究

采用密度泛函结合对称性破损(DFT-UBS)方法研究了莫比乌斯型环多并苯(Mbiusn],n=7~10)的结构、稳定性及其开壳单态双自由基特性,为莫比乌斯型单层纳米管材料和自旋器件材料的基础研究提供理论依据。计算结果表明,随着融合六元环数目n的增加,莫比乌斯型环多并苯体系的基态由闭壳型(CS)单态慢慢变为了开壳型(OS)单态;Mbius7]和Mbius8]的基态是CS单态;而Mbius9]和Mbius10]的基态是OS单态,即Mbius9]和Mbius10]的基态具有典型的单态双自由基特征。

THEORETICAL RESEARCH ON THE OPEN-SHELL SINGLET DIRADICAL CHARACTERISTICS OF THE MOBIUS [N]CYCLACENES, (n = 7~10)

The structures, stabilities, and the open-shell singlet diradical characteristics of the Möbiusn] (n = 7 ~ 10) were investigated based on an unrestricted broken spin-symmetry density functional theory (UBS-DFT), to provide a theoretical basis for the basic research of Mobius single-layer nanotubes and spintronics materials. The calculations indicate that the ground state of the Möbiusn] changes from close-shell (CS) singlet state into open-shell (OS) one with increasing the number of the fused six-membered rings. The ground states of both Möbius7] and Möbius8] are CS singlet states, while that of the both Möbius9] and Möbius10] are OS ones. The Möbius9] and Möbius10] exhibit significant open-shell singlet diradical characteristics.