Effects of interfacial alignments on the stability of graphene on Ru(0001) substrate

Structure and electronic properties of two-dimensional materials could be tuned by interfacial misfit or orientation angles. However, graphene grown on Ru(0001) substrate usually shows stable moire superlattice with a periodicity of 3.0 nm indicating an aligned geometry. The reason for the absence of misaligned structure is still unknown. We have performed first-principles calculation to investigate the microstructure and morphology of graphene on Ru(0001) substrate in both aligned and misaligned geometries with rotation angles of 0°, 7.6°, and 23.4°, respectively. Our results indicate that both the graphene corrugation and moire superlattice periodicity decrease as the rotation angle increases. Meanwhile the interaction energy between graphene and Ru(0001) substrate also becomes weakened with the rotation angle, as the decrease and discretization of intense charge transfer sites at the graphene/Ru interface, which is closely related to the interface stacking structure. Counterintuitively, the strain ener...

[1]  K. Novoselov,et al.  Commensurate–incommensurate transition in graphene on hexagonal boron nitride , 2014, Nature Physics.

[2]  Min Gao,et al.  Tunability of supramolecular Kagome lattices of magnetic phthalocyanines using graphene-based moire patterns as templates. , 2009, Journal of the American Chemical Society.

[3]  H. Dai,et al.  Room-temperature all-semiconducting sub-10-nm graphene nanoribbon field-effect transistors. , 2008, Physical review letters.

[4]  Yeliang Wang,et al.  Direct imaging of intrinsic molecular orbitals using two-dimensional, epitaxially-grown, nanostructured graphene for study of single molecule and interactions , 2011 .

[5]  J. Flege,et al.  Epitaxial graphene on ruthenium. , 2008, Nature materials.

[6]  T. Björkman.  Testing several recent van der Waals density functionals for layered structures. , 2014, The Journal of chemical physics.

[7]  Lizhi Zhang,et al.  Epitaxial growth and structural property of graphene on Pt(111) , 2011 .

[8]  S. Du,et al.  Epitaxial growth of large-area bilayer graphene on Ru(0001) , 2014, 1406.1094.

[9]  S. Marchini,et al.  Chemical origin of a graphene moiré overlayer on Ru(0001). , 2008, Physical chemistry chemical physics : PCCP.

[10]  L. Meng,et al.  Growth Mechanism of Metal Clusters on a Graphene/Ru(0001) Template , 2014 .

[11]  H. Hu,et al.  Graphene based quantum dots , 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

[12]  First principles study of the graphene/Ru(0001) interface. , 2009, The Journal of chemical physics.

[13]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[14]  Two-dimensional Ir cluster lattice on a graphene moiré on Ir(111). , 2006, Physical review letters.

[15]  潘毅,et al.  Formation of graphene on Ru(0001) surface , 2007 .

[16]  Wei Ji,et al.  Interface Coupling in Twisted Multilayer Graphene by Resonant Raman Spectroscopy of Layer Breathing Modes. , 2015, ACS nano.

[17]  T. Michely,et al.  Structural coherency of graphene on Ir(111). , 2008, Nano letters.

[18]  D. Bowler,et al.  Van der Waals density functionals applied to solids , 2011, 1102.1358.

[19]  S. Du,et al.  Tunable interfacial properties of epitaxial graphene on metal substrates , 2010 .

[20]  C. Berger,et al.  Weak antilocalization in epitaxial graphene: evidence for chiral electrons. , 2006, Physical review letters.

[21]  M. I. Katsnelson,et al.  Chiral tunnelling and the Klein paradox in graphene , 2006 .

[22]  Defects of graphene on Ir(111): Rotational domains and ridges , 2009, 0904.1251.

[23]  D. Bowler,et al.  Chemical accuracy for the van der Waals density functional , 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

[24]  Lizhi Zhang,et al.  Modulation of Fermi velocities of Dirac electrons in single layer graphene by moiré superlattice , 2013 .

[25]  U Zeitler,et al.  Room-Temperature Quantum Hall Effect in Graphene , 2007, Science.

[26]  Feng Liu,et al.  Highly Ordered, Millimeter‐Scale, Continuous, Single‐Crystalline Graphene Monolayer Formed on Ru (0001) , 2009 .

[27]  Andre K. Geim,et al.  The rise of graphene. , 2007, Nature materials.

[28]  V. Vítek,et al.  Atomic Level Stresses in Solids and Liquids , 1987 .

[29]  F. Guinea,et al.  Assembly of iron phthalocyanine and pentacene molecules on a graphene monolayer grown on Ru(0001) , 2011 .

[30]  Andre K. Geim,et al.  Electric Field Effect in Atomically Thin Carbon Films , 2004, Science.