Similarities and Differences Between Silicon and Carbon Nanostructures: Theoretical Predictions

机译：硅和碳纳米结构之间的异同：理论预测

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It is illustrated by ab initio calculations based on density functional (DFT/B3LYP), that very stable high symmetry "fullerenes" of the form Si_nH_n, can be formed with large HOMO-LUMO and optical gaps. Results are presented for n=20, 60 for which the corresponding polysilane cages ("fullerenes") are fully analogous to their well known carbon counterparts, dodecahedrane, and fullerane. The search for flat aromatic silicon structures analogous to benzene (C_6H_6) leads to a planar Si_6Li_6 structure which is both stable and aromatic, sharing several key characteristics with benzene. Results for silicon nanowires, and silicon and carbon clusters are also used for comparison.

机译：通过基于密度泛函（DFT / B3LYP）的从头算起可以说明，可以形成具有大HOMO-LUMO和光学间隙的非常稳定的高对称性“富勒烯”，形式为Si_nH_n。给出了n ＝ 20、60的结果，对于该结果，相应的聚硅烷笼（“富勒烯”）与它们的众所周知的碳对应物十二碳烯和富勒烷完全相似。寻找类似于苯（C_6H_6）的平面芳族硅结构会导致平面Si_6Li_6结构，该结构既稳定又是芳族的，与苯具有几个关键特征。硅纳米线，硅和碳簇的结果也用于比较。

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来源
《International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007); 20070925-30; Corfu(GR)》|2007年|P.474480|共2页
会议地点 Corfu(GR)
作者
Aristides D. Zdetsis;
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作者单位

Department of Physics, University of Patras GR-26500 Patras, Greece;

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原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
other topics in the theory of the electronic structure of atoms and molecules (restricted to new topics in section 31); macromolecules and polymer molecules; fullerenes and related materials; fullerenes and related materials;

机译：原子和分子电子结构理论中的其他主题（仅限于第31节中的新主题）;大分子和聚合物分子;富勒烯和相关材料;富勒烯和相关材料;

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Similarities and Differences Between Silicon and Carbon Nanostructures: Theoretical Predictions

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