Possible Formation of Graphyne on Transition Metal Surfaces: A Competition with Graphene from the Chemical Potential Point of View

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• 作者：Nannan Han ; Hongsheng Liu ; Si Zhou ; Jijun Zhao
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：July 14, 2016
• 年：2016
• 卷：120
• 期：27
• 页码：14699-14705
• 全文大小：482K
• 年卷期：0
• ISSN：1932-7455

文摘

Graphyne (GY), a two-dimensional (2D) allotrope of carbon with mixed sp/sp² hybridization, is predicted to exist in many stable phases and has recently received great attention. However, it is energetically less stable than graphene and remains difficult to be synthesized in experiment to date. In this report, the possible environments for synthesis of graphyne on Ru(0001), Rh(111), and Pd(111) substrates are investigated by considering three typical phases of GY (α, β, and γ). Their structures, interactions with metal substrates, as well as thermodynamic stability are calculated using first-principles calculations. The chemical potential phase diagram of GYs and graphene on metal substrates is constructed. For all these substrates, the α phase of GY can form in the carbon-poor environment, while formation of graphene dominates in the carbon-rich condition.