On the possibility of planar graphyne and graphdiyne chains

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• 作者：Frank J. Owens
• 关键词：Planar chains of graphyne and graphdiyne ; Band gap ; Vibrational frequencies
• 刊名：Solid State Communications
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：250
• 期：Complete
• 页码：75-78
• 全文大小：576 K
• 卷排序：250

文摘

The structure of planar chains of graphynes and graphdiyne calculated by DFT. The calculated structures are shown to be at a minimum on the potential energy surface because of the absence of imaginary frequencies. The chains are predicted to have a non zero band gap at the center of the Brillioun zone.