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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Oxidation pattern of small silicon oxide clusters: Structures and stability of Si6On (n=1-12)
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Oxidation pattern of small silicon oxide clusters: Structures and stability of Si6On (n=1-12)

机译：小氧化硅团簇的氧化模式：Si6On（n = 1-12）的结构和稳定性

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We have performed systematic ab initio calculations to study the structures and stability of Si6On clusters (n = 1-12) in order to understand the oxidation process in silicon systems. Our calculation results show that oxidation pattern of the small silicon cluster, with continuous addition of O atoms, extends from one side to the entire Si cluster. Si atoms are found to be separated from the pure Si cluster one-by-one by insertion of oxygen into the Si- O bonds. From fragmentation energy analyses, it is found that the Si- rich clusters usually dissociate into a smaller pure Si clusters (Si-5, Si-4, Si-3, or Si-2), plus oxide fragments such as SiO, Si2O2, Si3O3, Si3O4, and Si4O5. We have also studied the structures of the ionic Si6On +/- (n = 1-12) clusters and found that most of ionic clusters have different lowest- energy structures in comparison with the neutral clusters. Our calculation results suggest that transformation Si6On+(a) + O -> Si6On+1+(a) should be easier.
机译：我们已经进行了系统的从头算计算，以研究Si6On团簇（n = 1-12）的结构和稳定性，以便了解硅系统中的氧化过程。我们的计算结果表明，连续添加O原子的小硅团簇的氧化模式从一侧延伸到整个Si团簇。发现通过将氧插入到Si-O键中，Si原子与纯Si簇被一一分离。从碎片能量分析中发现，富硅团簇通常会解离为较小的纯硅团簇（Si-5，Si-4，Si-3或Si-2），以及诸如SiO，Si2O2， Si3O3，Si3O4和Si4O5。我们还研究了离子型Si6On +/-（n = 1-12）团簇的结构，发现与中性团簇相比，大多数离子团簇具有最低的最低能量结构。我们的计算结果表明，转换Si6On +（a）+ O-> Si6On + 1 +（a）应该更容易。

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