First principles calculations of the absorption spectrum of Si29H36

被引：22

作者：

Sundholm, D ^{[1
]}

机构：

[1] Univ Helsinki, Dept Chem, FIN-00014 Helsinki, Finland

来源：

NANO LETTERS | 2003年 / 3卷 / 06期

关键词：

D O I：

10.1021/nl034189z

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Density functional theory (DFT) and coupled-cluster (CC) calculations yield excitation thresholds for SI29H35 of 3.85 eV (BP DFT), 4.53 eV (B3LYP DFT), 6.09 eV (CCS), and 4.70 eV (CC2) as compared to the experimental value of 3.7 eV, indicating that the surface of the nanosized silicon particles is completely covered with hydrogen. The cluster is also found to possess a band structure with 212 (BP) and 135 (B3LYP) excited states below the ionization limit.

引用

页码：847 / 849

页数：3

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