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通过七倍映射操作制备的纳米多孔碳同素异形体。

Nanoporous carbon allotropes by septupling map operations.

作者信息

Diudea Mircea V

机构信息

Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400028 Cluj, Romania.

出版信息

J Chem Inf Model. 2005 Jul-Aug;45(4):1002-9. doi: 10.1021/ci050054y.

Abstract

Spongy carbon nanostructures, also called schwarzites, have been synthesized. They consist of highly connected covalent networks, periodic in the three dimensions of Euclidean space. The intimate structure of schwarzites has a topology of triply periodic minimal surfaces. They can be tessellated by some geometric operations on maps, including the newly proposed septupling operations. Formulas for calculating the lattice parameters of iteratively transformed maps are presented. Examples are given for both finite/closed cages and infinite/open all-sp2 carbon structures. Strain energy calculations for structures, consisting of thousands of atoms, show that such carbon allotropes are very relaxed and approach to the non-strained graphite sheet.

摘要

海绵状碳纳米结构,也称为黑烯,已经被合成出来。它们由高度连通的共价网络组成,在欧几里得空间的三个维度上具有周期性。黑烯的精细结构具有三重周期极小曲面的拓扑结构。它们可以通过对地图进行一些几何操作来进行镶嵌,包括新提出的七重操作。给出了计算迭代变换地图晶格参数的公式。给出了有限/封闭笼状结构和无限/开放全sp2碳结构的例子。对由数千个原子组成的结构进行的应变能计算表明,这种碳同素异形体非常松弛,接近无应变的石墨片。

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