Three Dimensional Metallic Carbon from Distorting sp3-Bond

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• 作者：Yong Cheng ; Roderick Melnik ; Yoshiyuki Kawazoe ; Bin Wen
• 刊名：Crystal Growth & Design
• 出版年：2016
• 出版时间：March 2, 2016
• 年：2016
• 卷：16
• 期：3
• 页码：1360-1365
• 全文大小：494K
• ISSN：1528-7505

文摘

Owing to the outstanding properties of metallic carbon as well as their great potential applications, design and synthesis of metallic carbon have long attracted considerable attention. In this work, a new three-dimensional metallic carbon (dubbed as Tri-C₉) has been built by distorting the sp³ hybridization bond. Our first-principles calculations results indicate that Tri-C₉ is a metastable metallic carbon, and that the metallic behavior of Tri-C₉ originates from the π bonds near Fermi level. This study offers a new way to design all-sp³ hybridized metallic carbon via distorting the sp³-bond. In addition, a feasible synthesis route for Tri-C₉ has been proposed by compressing graphite.