Ab initio tight-binding analysis of CdS nanocrystals

Chad E. Junkermeier; James P. Lewis; Garnett W. Bryant

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Ab initio tight-binding analysis of CdS nanocrystals

机译：CdS纳米晶体的从头算紧密结合分析

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Spherical Cd_nS_m nanocrystals are studied via an ab Initio tight-binding analysis. Starting from the bulk zinc-blende structure, these nanocrystals undergo relaxation as the geometries optimize to configurations that minimize internal forces. The resulting electronic structure and molecular orbitals are analyzed and compared to the electronic structure and molecular orbitals found in the bulklike zinc-blende structure. We conclude that the states found in the gap between the valence band and the conduction band are mainly on the surface of the nanocrystals and are due to the unpassivated bonds that remain after surface relaxation.

机译：球形Cd_nS_m纳米晶体通过从头算紧密结合分析进行研究。这些纳米晶体从块状锌共混物结构开始，随着几何结构优化为使内力最小化的构型而经历松弛。分析所得的电子结构和分子轨道，并将其与在块状闪锌矿结构中发现的电子结构和分子轨道进行比较。我们得出结论，在价带和导带之间的间隙中发现的状态主要在纳米晶体的表面上，并且归因于在表面弛豫后保留的未钝化键。

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《Physical review》 |2008年第20期|287-295|共9页
作者
Chad E. Junkermeier; James P. Lewis; Garnett W. Bryant;
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electronic structure of nanoscale materials: clusters; nanoparticles; nanotubes; and nanocrystals;

机译：纳米级材料的电子结构：簇;纳米粒子纳米管和纳米晶体;

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Ab initio tight-binding analysis of CdS nanocrystals

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