Slippage in stacking of graphene nanofragments induced by spin polarization

Spin polarization and stacking are interesting effects in complex molecular systems and are both presented in graphene-based materials. Their possible combination may provide a new perspective in understanding the intermolecular force. The nanoscale graphene structures with zigzag edges could posses...

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Bibliographic Details
Published in:Scientific reports 2015-06, Vol.5 (1), p.10985-10985, Article 10985
Main Authors: Lei, Yanyu, Jiang, Wanrun, Dai, Xing, Song, Ruixia, Wang, Bo, Gao, Yang, Wang, Zhigang
Format: Article
Language:English
Subjects:
639/301/357/354
639/638/440/94
639/766/36/1122
639/925/918/1052
Conformation
Electrons
Humanities and Social Sciences
multidisciplinary
Nanocrystals
Polarization
Science
Stacking
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Summary:Spin polarization and stacking are interesting effects in complex molecular systems and are both presented in graphene-based materials. Their possible combination may provide a new perspective in understanding the intermolecular force. The nanoscale graphene structures with zigzag edges could possess spin-polarized ground states. However, the mechanical effect of spin polarization in stacking of graphene nanofragments is not clear. Here we demonstrate the displacement between two stacked rhombic graphene nanofragments induced by spin polarization, using first-principles density-functional methods. We found that, in stacking of two rhombic graphene nanofragments, a spin-polarized stacked conformation with zero total spin is energetically more favorable than the closed-shell stacking. The spin-polarized conformation gives a further horizontal interlayer displacement within 1 angstrom compared with the closed-shell structure. This result highlights that, besides the well-known phenomenologically interpreted van der Waals forces, a specific mechanism dependent on the monomeric spin polarization may lead to obvious mechanical effects in some intermolecular interactions.
ISSN:2045-2322
2045-2322
DOI:10.1038/srep10985