On diamond D5

被引：5
|
作者：
Diudea, Mircea V. [1 ]
Nagy, Csaba L. [1 ]
Bende, Attila [2 ]
机构：
[1] Univ Babes Bolyai, Fac Chem & Chem Engn, Cluj Napoca 400028, Romania
[2] Natl Inst R&D Isotop & Mol Technol, Mol & Biomol Phys Dept, Cluj Napoca 400293, Romania
来源：
STRUCTURAL CHEMISTRY | 2012年 / 23卷 / 04期
关键词：
Diamond D-5; Lonsdaleite L-5; Crystal network; DFT; DFTB; Molecular topology; TRANSFORMATION; FULLERENE; TILINGS; DFTB;
D O I：
10.1007/s11224-012-0040-0
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Diamond D-5 is a hyperdiamond structured as coalesced C-20 and C-28 small fullerenes, in the ratio 2:1, and having up to 90 % pentagonal rings while the others being hexagonal. Design of several precursors, intermediates, and crystal networks was performed using our original software programs CVNet and Nano-Studio. Energetic data, calculated at DFT and DFTB levels of theory revealed a stability of these structures close to that of classical diamond. A lonsdaleite-like structure is also discussed. The topology of these networks is described in terms of the net parameters and the net characteristics in crystallographic terms.
引用
收藏
页码：981 / 986
页数：6
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