| TM_nCOT(n+1)层状团簇的结构及其电磁性质 |
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| 引用本文： | 韩玖,张秀云,刘拥军.TM_nCOT(n+1)层状团簇的结构及其电磁性质[J].扬州大学学报(自然科学版),2012(1):24-27,32. |
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| 作者姓名： | 韩玖 张秀云 刘拥军 |
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| 作者单位： | 扬州大学物理科学与技术学院 |
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| 基金项目： | 国家自然科学基金资助项目(11104241) |
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| 摘 要： | 应用密度泛函理论研究了TM-COT(TM:Ti,Zr,Hf;cyclooctatetraene,COT,环辛四烯)层状团簇(TMnCOTn+1,n=1～3),发现这些团簇具有很好的热力学稳定性;团簇的HOMO-LUMO能隙呈现奇偶交替变化的趋势,且TM2COT3团簇的HOMO-LUMO能隙最大,暗示这种团簇的电子结构最稳定.计算得到TMCOT2团簇的结合能最大,除了TiCOT的磁矩为2μB以外,其他所有团簇的磁矩均为0,尤其重要的是,它们的自旋稳定性要比EunCOTn+1好.
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| 关 键 词： | 密度泛函理论 层状结构 团簇 磁性质 |
Structure and electromagnetic properties of sandwiched TMnCOTn+1 |
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| HAN Jiu,ZHANG Xiu-yun,LIU Yong-jun.Structure and electromagnetic properties of sandwiched TMnCOTn+1[J].Journal of Yangzhou University(Natural Science Edition),2012(1):24-27,32. |
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| Authors: | HAN Jiu ZHANG Xiu-yun LIU Yong-jun |
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| Institution: | (Sch of Phys Sci & Tech,Yangzhou Univ,Yangzhou 225002,China) |
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| Abstract: | The TM-COT(TM: Ti,Zr,Hf;COT: C8H8) multideck clusters(TMnCOTn+1,n=1-3) are investigated by means of density functional calculations.These clusters are found to be thermodynamically stable.It is interesting to note that the HOMO-LUMO gap curve shows a clear "odd-even" alternative for the sandwich structures.TM2COT3 has the largest HOMO-LUMO gap,this infers that the complexes have large kinetic stabilities.TM2COT3 has relative large binding energy and the magnetic moments of all sandwich structures are 0 except TiCOT.Furthermore,their spin stability is better than EunCOTn+1. |
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| Keywords: | density functional theory layer structure clusters magnetic |
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