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

页码：981 / 986

页数：6

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