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Bibliography 147[116] For simplicity and consistency we use throughout this chapter the same nomenclatureto label the different defect levels. However, it should be understood that for the noblemetals and Zn the so-called antibonding A p z -d z 2 level presents a sizeable contributionfrom the metal s orbital, while the degenerate E sp-d levels have non-negligiblecontributions from the p orbitals of the metal. .[117] R. Sielemann, Y. Kobayashi, Y. Yoshida, H. P. Gunnlaugsson, and G. Weyer, “Magnetismat Single Isolated Iron Atoms Implanted in Graphite,” Phys. Rev. Lett., vol. 101,no. 13, pp. 137 206–137 208, 2008.[118] J. Barzola-Quiquia, R. Höhne, M. Rothermel, A. Setzer, P. Esquinazi, and V. Heera,“A comparison of the magnetic properties of proton- and iron-implanted graphite,” Eur.Phys. Jour. B, vol. 61, no. 2, pp. 127–130, 2008.[119] S. Malola, H. Häkkinen, and P. Koskinen, “Gold in graphene: In-plane adsorption anddiffusion,” Appl. Phys. Lett., vol. 94, no. 4, pp. 043 106–043 110, 2009.[120] A. K. Geim and A. H. MacDonald, “Graphene: Exploring Carbon Flatland,” Phys.Today, vol. 60, no. 8, pp. 35–41, January 2007.[121] H. Amara, S. Latil, V. Meunier, P. Lambin, and J.-C. Charlier, “Scanning tunnelingmicroscopy fingerprints of point defects in graphene: A theoretical prediction,” Phys.Rev. B, vol. 76, no. 11, pp. 115 423–115 433, 2007.[122] N. M. R. Peres, F. D. Klironomos, S. W. Tsai, J. R. Santos, J. M. B. Lopes dos Santos,and A. H. Castro Neto, “Electron waves in chemically substituted graphene,” EurophysicsLetters, vol. 80, no. 6, pp. 67 007–67 013, 2007.[123] T. O. Wehling, A. V. Balatsky, M. I. Katsnelson, A. I. Lichtenstein, K. Scharnberg, andR. Wiesendanger, “Local electronic signatures of impurity states in graphene,” Phys.Rev. B, vol. 75, no. 12, pp. 125 425–125 430, 2007.[124] E. J. G. Santos, A. Ayuela, and D. Sanchez-Portal, “First-principles study of substitutionalmetal impurities in graphene: structural, electronic and magnetic properties,”New Journal of Physics, vol. 12, no. 5, pp. 053 012–053 044, 2010.[125] T. O. Wehling, M. I. Katsnelson, and A. I. Lichtenstein, “Impurities on graphene:Midgap states and migration barriers,” Phys. Rev. B, vol. 80, no. 8, pp. 085 428–085 435,2009.[126] R. Haggenmueller, H. H. Gommans, A. G. Rinzler, and J. E. Fischer, “Aligned singlewallcarbon nanotubes in composites by melt processing methods,” Chem. Phys. Lett.,vol. 330.[127] P. Singh, J. Kumar, F. Toma, J. Raya, M. Prato, B. Fabre, S. Verma, and A. Bianco,“Synthesis and characterization of nucleobase-carbon nanotube hybrids,” J. Am. Chem.Soc., vol. 131, no. 37, pp. 13 555–13 562, 2009.
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Ph.D ThesisFirst-Principles Study o
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10 Contents3 Substitutional Metalli
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36 Chapter 1. IntroductionA H atom
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60Chapter 3. Substitutional Metalli
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88Chapter 4. Real Systems that Beha
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