Slippage in stacking of graphene nanofragments induced by spin polarization

• DOI: 10.1038/srep10985
• Publication Date: 2015-06-16T10:32:29Z
• Authors: Yanyu Lei; Wanrun Jiang; Xing Dai; Ruixia Song; Bo Wang; Yang Gao; Zhigang Wang
• Keywords: Zigzag

Abstract Spin polarization and stacking are interesting effects in complex molecular systems both presented graphene-based materials. Their possible combination may provide a new perspective understanding the intermolecular force. The nanoscale graphene structures with zigzag edges could possess spin-polarized ground states. However, mechanical effect of spin nanofragments is not clear. Here we demonstrate displacement between two stacked rhombic induced by polarization, using first-principles density-functional methods. We found that, nanofragments, conformation zero total energetically more favorable than closed-shell stacking. gives further horizontal interlayer within 1 angstrom compared structure. This result highlights besides well-known phenomenologically interpreted van der Waals forces, specific mechanism dependent on monomeric lead to obvious some interactions.