Chemical reactivity and magnetism of graphene

International Journal of Quantum Chemistry

Volumn 110, Issue 10, 2010, Pages 1938-1946

  Sheka, Elena F ^a   Chernozatonskii, Leonid A ^b  

^a PEOPLES FRIENDSHIP UNIVERSITY OF RUSSIA   (Russian Federation)

^b EMANUEL INSTITUTE OF BIOCHEMICAL PHYSICS   (Russian Federation)

Author keywords

Broken spin symmetry approach; Chemical reactivity; Graphene; Magnetism; Quantum chemistry

Indexed keywords

BROKEN SPIN-SYMMETRY APPROACH; COLLECTIVE ACTION; CONTAMINATED SOLUTIONS; ELECTRON BEHAVIOR; GRAPHENE SHEETS; LIMIT VALUES; MAGNETIC COUPLING CONSTANTS; MAGNETIC RESPONSE; OPEN-SHELL; SHEET SIZE; SINGLET STATE; SIZE DEPENDENT; SPIN DENSITIES; SPIN-POLARIZED; UNRESTRICTED HARTREE-FOCK; WEAK INTERACTIONS; ZIGZAG EDGES;

ATOMS; ELECTRONIC PROPERTIES; GRAPHENE; GRAPHITE; MAGNETIC COUPLINGS; MAGNETISM; QUANTUM THEORY; SPIN DYNAMICS;

QUANTUM CHEMISTRY;

EID: 77955137189     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22362     Document Type: Article

References (50)

1. Sheka, E. F. Int J Quant Chem 2007, 107, 2935.
2. Sheka, E. F. Int J Quant Chem 2007, 107, 2803.
3. Sheka, E. F.; Chernozatonskii, L. A. J Phys Chem C 2007, 111, 10771.
4. Sheka, E F. Int J Quant Chem 2004, 100, 388.
5. Sheka, E. F.; Zayets, V. A. Russ J Phys Chem 2005, 79, 2009.
6. Sheka, E. F.; Zayets, V. A.; Ginzburg, I. Y. JETP 2006, 103, 728.
7. Sheka, E. F.; Chernozatonskii, L. A. Int J Quant Chem (in press).
8. Staroverov, V. N.; Davidson, E. R. Chem Phys Lett 2000, 330, 161.
9. Takatsuka, K.; Fueno, T.; Yamaguchi, K. Theor Chim Acta 1978, 48, 175.
10. Kaplan, I. Int J Quant Chem 2007, 107, 2595.
11. Zhogolev, D. A.; Volkov, V. B. Methods, Algorithms and Programs for Quantum-Chemical Calculations of Molecules (in Russian); Naukova Dumka: Kiev, 1976.
12. Zayets, V. A. CLUSTER-Z1: Quantum-Chemical Software for Calculations in the s,p-Basis; Institute of Surface Chemistry, National Academy of Science of Ukraine: Kiev, 1990.
13. Wang, J.; Becke, A. D.; Smith, V. H., Jr. J Chem Phys 1995, 102, 3477.
14. Cohen, A.; Tozer, D. J.; Handy, N. C. J Chem Phys 2007, 126, 214104.
15. Schnack, J. Lect Notes Phys 2004, 645, 155.
16. Adamo, C.; Barone, V.; Bencini, A.; Broer, R.; Filatov, M.; Harrison, N. M.; Illas, F.; Malrieu, J. P.; Moreira, I. de P. R. J Chem Phys 2006, 124, 107101.
17. Noodleman, L. J. Chem Phys 1981, 74, 5737.
18. Noodleman L.; Davidson, E. Chem Phys 1986, 109, 131.
19. Illas, F.; de Moreira, I. P. R.; de Graaf, C.; Barone, V. Theor Chem Acc 2000, 104, 265.
20. Nagao, H.; Nishino, M.; Shigeta, Y.; Soda, T.; Kitagawa, Y.; Onishi, T.; Yoshioka, Y.; Yamaguchi, K. Coord Chem Rev 2000, 198, 265.
21. Dai, D.; Whangbo, M.-H. J Chem Phys 2001, 114, 2887.
22. Seo, D.-K. J Chem Phys 2007, 127, 184103.
23. Han, W.-C.; Noodelman, L. Inorg Chim Acta 2008, 361, 973.
24. Zvezdin, A. K.; Matveev, V. M.; Mukhin, A. A.; Popov, A. I. Redkozemeljnyje iony v magnito-uporjadochennykh kristallakh (Rear Earth Ions in Magnetically Ordered Crystals); Nauka: Moskva, 1985.
25. Kahn, O. Molecular Magnetism; VCH: New York, 1993.
26. Gao, X.; Zhou, Z.; Zhao Y., Nagase, S.; Zhang, S. B.; Chen, Z. J Phys Chem C 2008, 112, 12677.
27. Stein, S. E.; Brown, R. L. J Am Chem Soc 1987, 109, 3721.
28. Fujita, M.; Wakabayashi, K.; Nakada, K.; Kusakabe, K. Phys Soc Jpn 1996, 65, 1920.
29. Nakada, K.; Fujita, M.; Dresselhaus, G.; Dresselhaus, M. S. Phys Rev B 1996, 54, 17954.
30. Miyamoto, Y.; Nakada, K.; Fujita, M. Phys Rev B 1999, 59, 9858.
31. Kobayashi, Y.; Fukui, K.; Enoki, T.; Kusakabe, K.; Kaburagi, Y. Phys Rev B 71:193406, 2005.
32. Niimi, Y.; Matsui, T.; Kambara, H.; Tagami, K.; Tsukada, M.; Fukuyama, H. Phys Rev B 2006, 73, 085421.
33. Jiang, D.; Sumpter, B. G.; Dai, S. J Chem Phys 2007, 126, 134701.
34. Chen, Z.; Jiang, D.; Lu, X.; Bettinger, H. F.; Dai, S.; Schleyer, P. R.; Houk, K. N. Org Lett 2007, 9, 5449.
35. Lee, H.; Son, Y.-W.; Park, N.; Han, S.; Yu, J. Phys Rev B 2005, 72, 174431.
36. Jiang, D.; Sumpter, B. G.; Dai, S. J Chem Phys 2007, 127, 124703.
37. Hod, O.; Barone, V.; Scuseria, G. E. Phys Rev B 2008, 77, 035411.
38. Dutta, S.; Pati, S. K. J Phys Chem B 2008, 112, 1333.
39. Meyer, J. C.; Girit, C. O.; Crommie, N. F.; Zettl, A. Nature 2008, 454, 319.
40. Shemella, Ph.; Nayak, S. K. Appl Phys Lett 2009, 94, 032101.
41. Elias, D. C.; Nair, R. R.; Mohiuddin, T. M. G.; Morozov, S. V.; Blake, P.; Halsall, M. P.; Ferrari, A. C.; Boukhvalov, D. W.; Katsnelson, M. I.; Geim, A. K.; Novoselov, K. S. Science 2009, 323, 610.
42. Hachmann, J.; Dorando, J. J.; Aviles, M.; Chan, G. K. J Chem Phys 2007, 127, 134309.
43. Poater, J.; Bofill, J. M.; Alemany, P.; Sola, M. J Phys Chem 2005, 109 A, 10629.
44. Sheka, E. F.; Chernozatonskii, L. A. arXiv:0901.3624v1.
45. Sheka, E. F.; Chernozatonskii, L. A. JETP Lett 2009, 89, 352.
46. Son, Y.-W.; Cohen, M. L.; Louie, S. G. Nature 2006, 444, 347.
47. Dutta, S.; Lakshmi, S.; Pati, S. K. Phys Rev B 2008, 77, 073412.
48. van Fleck, J. H. The Theory of Electric and Magnetic Susceptibilities; Oxford, 1932.
49. Shibayama, Y.; Sato, H.; Enoki, T.; Endo, M. Phys Rev Lett 2000, 84, 1744.
50. Enoki, T.; Kobayashi, Y. J Mat Chem 2005, 15, 3999.