Topological Anisotropy of Stone-Wales Waves in Graphenic Fragments 英文参考文献.docVIP

Int. J. Mol. Sci. 2011, 12, 7934-7949; doi:10.3390/ijmOPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article Topological Anisotropy of Stone-Wales Waves in Graphenic Fragments Ottorino Ori 1,*, Franco Cataldo 1 and Mihai V. Putz 2,3,* 1 Actinium Chemical Research, Via Casilina 1626/A, 00133 Rome, Italy; E-Mail: franco.cataldo@fastwebnet.it 2 Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timi?oara, Pestalozzi Street No.16, Timi?oara, RO-300115, Romania 3 Research Center for Einstein Physics, Institute of Theoretical Physics, Free University Berlin, Arnimallee 14, 14195 Berlin, Germany * Authors to whom correspondence should be addressed; E-Mails: ottorino.ori@alice.it (O.O.); mvputz@cbg.uvt.ro or mv_putz@ (M.V.P.); Tel./Fax: +39-06-2055084 (O.O.); +40-256-592620 (M.V.P.). Received: 31 August 2011; in revised form: 24 October 2011 / Accepted: 7 November 2011 / Published: 15 November 2011 Abstract: Stone-Wales operators interchange four adjacent hexagons with two pentagon-heptagon 5|7 pairs that, graphically, may be iteratively propagated in the graphene layer, originating a new interesting structural defect called here Stone-Wales wave. By minimization, the Wiener index topological invariant evidences a marked anisotropy of the Stone-Wales defects that, topologically, are in fact preferably generated and propagated along the diagonal of the graphenic fragments, including carbon nanotubes and graphene nanoribbons. This peculiar edge-effect is shown in this paper having a predominant topological origin, leaving to future experimental investigations the task of verifying the occurrence in nature of wave-like defects similar to the ones proposed here. Graph-theoretical tools used in this paper for the generation and the propagation of the St