New hypothetical carbon allotropes of remarkable stability estimated by modified neglect of diatomic overlap solid-state self-consistent field computations
New hypothetical carbon allotropes of remarkable stability estimated by modified neglect of diatomic overlap solid-state self-consistent field computations
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DOI：
10.1021/ja00033a001
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发表时间：
1992-03
影响因子：
15
通讯作者：
H. Karfunkel;T. Dressler
中科院分区：
文献类型：
--
作者：
H. Karfunkel;T. Dressler
碳的替代同素异形体由二维三联体部分通过苯环连接而成，得到二维六角形网络，这些网络通过简单的键进一步连接。由此得到的无限结构含有sp{sup 3}和sp{sup 2}碳的混合物，并且是六方性质的。使用改进的忽略双原子重叠固态计算来估计这些同素异形体的特定相的稳定性。这些同素异形体的稳定性可与钻石相媲美。参考文献20，图5，表3。
Alternate allotropes of carbon consisting of two dimensional connections of triptycyl moieties by benzene rings giving 2D hexagonal nets which are further connected by simple bonds were considered. The resulting infinite structures contain a mixture of sp{sup 3} and sp{sup 2} carbons and are of hexagonal nature. The stability of specific phases of these allotropes was estimated using modified neglect of diatomic overlap solid-state calculations. The stability of these allotropes is comparable to that of diamond. 20 refs., 5 figs., 3 tabs.