First-Principles Study of Crown Ether and Crown Ether-Li Complex Interactions with Graphene

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• 作者：Wei-Hua Wang ; Cheng Gong ; Weichao Wang ; Susan K. Fullerton-Shirey ; Alan Seabaugh ; Kyeongjae Cho
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：August 27, 2015
• 年：2015
• 卷：119
• 期：34
• 页码：20016-20022
• 全文大小：436K
• ISSN：1932-7455

文摘

Adsorption of molecules on graphene is a promising route to achieve novel functionalizations, which can lead to new devices. Density functional theory is used to calculate stabilities, electronic structures, charge transfer, and work function for a crown-4 ether (CE) molecule and a CE鈥揕i (or CE鈥揕i⁺) complex adsorbed on graphene. For a single CE on graphene, the adsorption distance is large with small adsorption energies, regardless of the relative lateral location of the CE. Because CE interacts weakly with graphene, the charge transfer between the CE and graphene is negligibly small. When Li and Li⁺ are incorporated, the adsorption energies significantly increase. Simultaneously, an n-type doping of graphene is introduced by a considerable amount of charge transfer in CE鈥揕i adsorbed system. In all of the investigated systems, the linear dispersion of the p_z band in graphene at the Dirac point is well-preserved; however, the work function of graphene is effectively modulated in the range of 3.69 to 5.09 eV due to the charge transfer and the charge redistribution by the adsorption of CE鈥揕i and CE鈥揕i⁺ (or CE), respectively. These results provide graphene doping and work function modulation without compromising graphene鈥檚 intrinsic electronic property for device applications using CE-based complexes.