井冈山大学学报（自然科学版）2016，Vol.37Issue(3)：25-29,5.DOI:10.3969/j.issn.1674-8085.2016.03.006
莫比乌斯型环多并苯（Möbius [n]cyclacenes，n=7~10）的开壳单态双自由基特性研究
THEORETICAL RESEARCH ON THE OPEN-SHELL SINGLET DIRADICAL CHARACTERISTICS OF THE MOBIUS [N]CYCLACENES, (N=7~10)
摘要
Abstract
The structures, stabilities, and the open-shell singlet diradical characteristics of the Möbius[n] (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 Möbius[n] 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 Möbius[7] and Möbius[8] are CS singlet states, while that of the both Möbius[9] and Möbius[10] are OS ones. The Möbius[9] and Möbius[10] exhibit significant open-shell singlet diradical characteristics.关键词
开壳单态双自由基/电场诱导/莫比乌斯Key words
open-shell singlet diradical/electric field inducement/Möbius分类
化学化工引用本文复制引用
王银锋,李佳,黄俭根..莫比乌斯型环多并苯（Möbius [n]cyclacenes，n=7~10）的开壳单态双自由基特性研究[J].井冈山大学学报（自然科学版）,2016,37(3):25-29,5.基金项目
江西省科技厅青年科学基金项目(20114BAB213007)；江西省教育厅科技计划项目(GJJ12486) （20114BAB213007）
吉林大学理论化学计算国家重点实验室的开放课题(2010年) （2010年）
