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Helicene adsorption on graphene, hexagonal boron nitride, graphane, and fluorographane
被引：6
作者：
Denis, Pablo A.
[1
]
机构：
[1] UDELAR, Fac Quim, Computat Nanotechnol, DETEMA, CC 1157, Montevideo 11800, Uruguay
关键词：
2D materials;
Graphene;
Helicenes;
Density functional theory;
INVERSION;
CATALYSIS;
CORANNULENE;
MAGNITUDE;
BENZENE;
D O I：
10.1016/j.cplett.2022.139998
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ;
081704 ;
摘要：
Herein, we investigated the adsorption of helicenes over graphene, boron nitride, graphane, and fluorographane utilizing density functional calculations. Our results indicated that helicenes experience significant structural distortions when adsorbed on the title monolayer. The strong interaction with the surfaces can partially overcome the steric repulsions of helicenes. Although the characteristics of the surfaces considered are very different, the adsorption energies computed for graphene, BN, and graphane are comparable. However, over fluorographane, they were slightly weaker. In the case of bilayer graphene, helicene[4], and helicene[5], when intercalated, their height can be reduced up to 0.3 and 0.4 angstrom, respectively.
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页数：8
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