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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 nanostruc-tures of silica have been determined by ab initio calculations.Two families of spherical (SiO_2)_n clusters derived from Platonic solids and Archimedean poly-hedra are depicted,with n ranging from 4-120.The analogue of a truncated icosidodecahedron,I_h-symmetric Si_(120)O_(240),is favored in energy,closely followed by the I_h-symmetric Si_(60)O_(120)-truncated icosahedron.The silica nano-tubes derived from spherical clusters are capped by Si_2O_2 rings,whereas the tubular section consists of single oxygen bridges.Periodic studies performed with open-ended silica nano-tubes and the alpha-quartz polymorph of silica,along with a comparisons to full-erenes and carbon nanotubes,suggest that tubes with diameters of approximately 1 nm should be chemically stable.
机译：通过从头算计算确定了单壁且配位饱和的球形和管状二氧化硅纳米结构的结构偏好。描述了由柏拉图固体和阿基米德多面体衍生的球形（SiO_2）_n簇的两个族，n为4-120.I_h对称Si_（120）O_（240）的正二十面体二十面体的类似物在能量上受到青睐，紧随其后的是I_h对称Si_（60）O_（120）截短的二十面体。球形团簇形成的碳纳米管被Si_2O_2环覆盖，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α-石英多晶型物进行定期研究，并与富勒烯进行比较和碳纳米管，建议直径约1 nm的管在化学上应稳定。

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