【摘 要】
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We designed and optimized a large number of the isomers of Si12+ at the level of density functional theory (DFT)-B3LYP/6-311++G(d) using the Gaussian 03 softwar
【机 构】
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Laboratory of Fiber Materials and Modern Textile,State Key Laboratory of Theoretical and Computation
论文部分内容阅读
We designed and optimized a large number of the isomers of Si12+ at the level of density functional theory (DFT)-B3LYP/6-311++G(d) using the Gaussian 03 software package. An unambiguous structure of the Si12+ cluster is presented, whose IR spectrum agrees well with the experiment result. The most stable geometric structures of Gen+(n=2-15) clusters were determined by the all-electron PBE/DND method in DMol3 of the Material Studio Package, and compared with those of the corresponding Sin+ geometries. Most structures of Gen+ and Sin+ are similar except the ones of those for n=9, 12, 13 and 14, and the pentagonal bipyramid motif and the tri-capped trigonal prism(TTP) motif often appear in the Sin+ and Gen+(n=7-15) structures(except for Si14+).
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