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首页> 外文期刊>Chemistry: A European journal >Structural preferences of single-walled silica nanostructures: Nanospheres and chemically stable nanotubes
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Structural preferences of single-walled silica nanostructures: Nanospheres and chemically stable nanotubes

机译：单壁二氧化硅纳米结构的结构偏好：纳米球和化学稳定的纳米管

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摘要

Structural preferences of single-walled and coordinatively saturated spherical and tubular nanostructures of silica have been determined by ab initio calculations. Two families of spherical (SiO2)(n) clusters derived from Platonic solids and Archimedean polyhedra are depicted, with n ranging from 4-120. The analogue of a truncated icosidodecahedron, I-h-symmetric Si120O240, is favored in energy closely followed by the I-h-symmetric Si60O120 truncated icosahedron. The silica nanotubes derived from spherical clusters are capped by Si2O2 rings, whereas the tubular section consists of single oxygen bridges. Periodic studies performed with open-ended silica nanotubes and the a-quartz polymorph of silica, along with a comparisons to fullerenes and carbon nanotubes, suggest that tubes with diameters of approximately 1 nm should be chemically stable.
机译：二氧化硅的单壁和配位饱和球形和管状纳米结构的结构偏好已通过从头算来确定。描绘了由柏拉图固体和阿基米德多面体派生的两个球形（SiO2）（n）簇，n范围为4-120。 I-h对称的Si60O120截短的二十面体在能量上受青睐，是截短的二十碳十二面体的类似物I-h-对称Si120O240。源自球形簇的二氧化硅纳米管被Si2O2环覆盖，而管状部分由单个氧桥组成。使用开放式二氧化硅纳米管和二氧化硅的a石英多晶型物进行的定期研究，以及与富勒烯和碳纳米管的比较表明，直径约为1 nm的管在化学上应该是稳定的。

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