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首页> 外文会议>Symposium Proceedings vol.915; Symposium on Nanostructured Materials and Hybrid Composites for Gas Sensors and Biomedical Applications; 20060418-20; San Francisco,CA(US) >A Computational Study on SnO_2 Au-Doped Grains: CO Adsorption
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A Computational Study on SnO_2 Au-Doped Grains: CO Adsorption

机译：SnO_2 Au掺杂晶粒的计算研究：CO吸附

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摘要

In this study the adsorption properties of nanocrystalline SnO_2 containing a metallic dopant are analysed. The analysis is based on semi-empirical Hartree-Fock and scattering theories and the structures considered are SnO_2 grains with a rutile lattice and a size comparable with the experimental ones. The grains contain rows of gold atoms located on the grain surface or in an endohedral position, in the grain interior, and the adsorbed system is generated by depositing a CO molecule on the grain surface. The calculations illustrate the dependence of the binding energies and of the conductance on the grain size, on the location of the metallic additives in both the clean and in the CO-adsorbed grains. New mechanisms of adsorption and of current transport are proposed.
机译：在这项研究中，分析了包含金属掺杂剂的纳米晶体SnO_2的吸附性能。该分析基于半经验Hartree-Fock和散射理论，所考虑的结构为具有金红石晶格且尺寸与实验相当的SnO_2晶粒。晶粒在晶粒内部或晶粒内部的内面位置包含成排的金原子，吸附系统是通过在晶粒表面沉积CO分子产生的。这些计算说明了结合能和电导率对晶粒尺寸，清洁和CO吸附晶粒中金属添加剂的位置的依赖性。提出了吸附和电流传输的新机制。

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