Structure, stability, edge states, and aromaticity of graphene ribbons

Physical Review Letters

Volumn 101, Issue 9, 2008, Pages

  Wassmann, Tobias ^a   Seitsonen, Ari P ^a   Saitta, A Marco ^a   Lazzeri, Michele ^a   Mauri, Francesco ^a  

^a UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROMAGNETISM; CHEMISTRY; CONCENTRATION (PROCESS); CRYSTALLOGRAPHY; MAGNETIC STRUCTURE; PROBABILITY DENSITY FUNCTION;

EDGE RECONSTRUCTION; GRAPHENE;

DENSITY FUNCTIONAL THEORY;

EID: 50649120084     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.101.096402     Document Type: Article

References (24)

1. K.S. Novoselov, Science 306, 666 (2004). SCIEAS 0036-8075 10.1126/science.1102896
2. K. Nakada, Phys. Rev. B PRBMDO 0163-1829 54, 17954 (1996). 10.1103/PhysRevB.54.17954
3. M.Y. Han, Phys. Rev. Lett. 98, 206805 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.98.206805
4. Z.H. Chen, Physica E (Amsterdam) 40, 228 (2007). PELNFM 1386-9477 10.1016/j.physe.2007.06.020
5. X. Li, Science 319, 1229 (2008). SCIEAS 0036-8075 10.1126/science.1150878
6. X. Wang, Phys. Rev. Lett. 100, 206803 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.206803
7. A. Yamashiro, Phys. Rev. B PRBMDO 0163-1829 68, 193410 (2003). 10.1103/PhysRevB.68.193410
8. L. Pisani, Phys. Rev. B PRBMDO 0163-1829 75, 064418 (2007). 10.1103/PhysRevB.75.064418
9. Y.W. Son, M.L. Cohen, and S.G. Louie, Nature (London) 444, 347 (2006). NATUAS 0028-0836 10.1038/nature05180
10. E.J. Kan, Appl. Phys. Lett. 91, 243116 (2007). APPLAB 0003-6951 10.1063/1.2821112
11. O.V. Yazyev and M.I. Katsnelson, Phys. Rev. Lett. 100, 047209 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.047209
12. S. Okada, Phys. Rev. B PRBMDO 0163-1829 77, 041408 (2008). 10.1103/PhysRevB.77.041408
13. P. Koskinen, S. Malola, and H. Hakkinen, arXiv:0802.2623v1.
14. B. Huang, Phys. Rev. B PRBMDO 0163-1829 77, 153411 (2008). 10.1103/PhysRevB.77.153411
15. Abinitio calculations are done with the PWSCF code (S. Baroni, www.quantum-espresso.org) within plane-wave or ultrasoft-pseudopotential approach and exchange-correlation from Ref.. We used a wave-function/charge cutoff of 30/300Ry. Edges are simulated within a supercell geometry using a vacuum layer of 9.5 between two edges and of 8.5 between two graphene planes. L is fixed according to the lattice constant of graphene (2.46), and atomic positions are allowed to fully relax. For armchair edges, the width of the ribbons vary from 21.5 for a(56)0 to 24.1 for a11. For zigzag, the widths vary from 28.81 for z(57)00 to 30.72 for z1. Electronic integrations are done using grids (along the periodic direction of the ribbon) of 12 k points for armchair ribbons and 24, 12, 8, 6, 4, 4 k points for the zigzag ones with 1, 2, 3, 4, 5, 6 periodicity.
16. G.X. Qian, R.M. Martin, and D.J. Chadi, Phys. Rev. B PRBMDO 0163-1829 38, 7649 (1988). 10.1103/PhysRevB.38.7649
17. C. Bailey (2007), URL http://epubs.cclrc.ac.uk/work-details?w=40553.
18. M.W. Chase, Jr., J. Phys. Chem. Ref. Data 14, 927 (1985). JPCRBU 0047-2689
19. E. Clar, Polycyclic Hydrogarbons (Academic Press, London, 1964).
20. E. Clar, The Aromatic Sextet (Wiley, New York, 1972).
21. J. Wu, W. Pisula, and K. Mullen, Chem. Rev. 107, 718 (2007). CHREAY 0009-2665 10.1021/cr068010r
22. M. Watson, A. Fechtenkotter, and K. Mullen, Chem. Rev. 101, 1267 (2001). CHREAY 0009-2665 10.1021/cr990322p
23. M. Müller, C. Kübel, and K. Müllen, Chem. Eur. J. 4, 2099 (1998). CEUJED 0947-6539 10.1002/(SICI)1521-3765(19981102)4:11<2099::AID- CHEM2099>3.0.CO;2-T
24. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865