Energetics and Electronic Structures of Alkanes and Polyethylene Adsorbed on Graphene
Energetics and Electronic Structures of Alkanes and Polyethylene Adsorbed on Graphene
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DOI：
10.7567/jjap.52.06gd10
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发表时间：
2013-06-01
影响因子：
1.5
通讯作者：
Okada, Susumu
中科院分区：
文献类型：
--
作者：
Kamiya, Katsumasa;Okada, Susumu
我们报告的总能量电子结构计算进行线性烷烃[CnH 2n +2与n = 1至8]和聚乙烯的无限长，这两者都吸附在石墨烯上，密度泛函理论的基础上。我们发现石墨烯对烷烃分子有一个特定的吸附位点，在那里烷烃分子和石墨烯之间发生多个CH/pi相互作用。结合能计算为约67 meV每CH 2单位，接近CH/π相互作用的典型值。烷烃吸附的石墨烯的电子结构主要来源于费米能级附近的石墨烯。然而，当大量烷烃分子吸附在石墨烯上时，烷烃与石墨烯之间的相互作用会影响石墨烯的电子结构，导致能隙打开约6 meV。(c)2013日本应用物理学会
We report on total-energy electronic-structure calculations performed for linear alkanes [CnH2n+2 with n = 1 to 8] and polyethylene of infinite length, both of which are adsorbed on graphene, on the basis of the density functional theory. We find that graphene has a specific adsorption site for the alkane molecules, where multiple CH/pi interactions between the alkane molecule and graphene take place. The binding energy is calculated to be about 67 meV per CH2 unit, being close to the typical value of CH/pi interaction. The electronic structure of the alkane-adsorbed graphene originates primarily from that of graphene near the Fermi level. However, when a large amount of alkane molecules is adsorbed on graphene, the interactions between alkanes and graphene affect the electronic structures of graphene, leading to the opening of the energy gap by about 6 meV. (c) 2013 The Japan Society of Applied Physics