Surface on Surface. Survey of the Monolayer Gold–Graphene Interaction from Au12 and PAH via Relativistic DFT Calculations

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• 作者：Alvaro Muñoz-Castro ; Tatiana Gomez ; Desmond MacLeod Carey ; Sebastian Miranda-Rojas ; Fernando Mendizabal ; Jose H. Zagal ; Ramiro Arratia-Perez
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：April 7, 2016
• 年：2016
• 卷：120
• 期：13
• 页码：7358-7364
• 全文大小：424K
• ISSN：1932-7455

文摘

Gold–graphene interaction at the interface is evaluated through different polyaromatic hydrocarbons (PAH), accounted by C₆H₆, C₂₄H₁₂, C₅₄H₁₆, and C₉₆H₁₈, focusing into different energetic terms related to the overall interaction. Our results characterize the neutral gold–PAH interaction nature with 45% of dispersion character, 35% of electrostatic, and 20% of covalent character, suggesting that moderate van der Waals character is mostly involved in the interaction, which increases according to the size of the respective PAH. The resulting surface charge distribution in the graphene model is a relevant parameter to take into account, since the ability of the surface charge to be reorganized over the polycyclic structure in both contact and surrounding regions is important in order to evaluate interactions and different interacting conformations. Our results suggest that for a Au₁₂ contact surface of radius 4.13 Å, the covalent, electrostatic and dispersion character of the interaction are effectively accounted in a graphene surface of about 6.18 Å, as given by circumcoronene, depicting a critical size where the overall interaction character can be accounted.