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Conjugated circuit theory for graphite

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Abstract

Computations for the “conjugated circuits” model which has previously only been treated for finite and quasi-one-dimensional conjugatedπ-networks are here extended to the graphite lattice. Many-body techniques give the resultant resonance energy per site as a function of a physically relevant long-range order parameter.

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References

  1. See, e.g. Klein DJ, Trinajstić N (1988) Valence bond theory and chemical structure. Elsevier, Amsterdam

    Google Scholar 

  2. See, e.g. Pauling L (1939) The nature of the chemical bond. Cornell University Press, Ithaca, New York

    Google Scholar 

  3. Wheland GW (1955) Resonance in organic chemistry. Wiley, New York

    Google Scholar 

  4. Klein DJ, Hite GE, Seitz WA, Schmalz TG (1986) Theor Chim Acta 69:409–423

    Google Scholar 

  5. See a couple dozen references in [3] and also Herndon WC (1973) Tetrahedron 29:3

    Google Scholar 

  6. Ahrens JH (1981) J Comb Theory A31:277

    Google Scholar 

  7. Knop JV, Szymanski K, Trinajstić N, Krivka P (1984) Comp & Math with Appls 10:369

    Google Scholar 

  8. Cyvin SJ, Gutman I (1985) J Serbian Chem Soc 50:443

    Google Scholar 

  9. Stanley RP (1985) Discuss Appl Math 12:81

    Google Scholar 

  10. Cyvin SJ (1985) Monatsh Chem 117:33

    Google Scholar 

  11. Cyvin SJ, Cyvin BN, Gutman I (1985) Z Naturforsch 40a:1253

    Google Scholar 

  12. Cyvin SJ, Gutman I (1986) Z Naturforsch 41a:1079

    Google Scholar 

  13. He W, He W (1986) Theor Chim Acta 70:43

    Google Scholar 

  14. He W, He W (submitted 1987) Theor Chim Acta

  15. Cyvin SJ, Cyvin BN, Chen RS (1987) Match 22:151

    Google Scholar 

  16. See several references in [3] and also Bhattacharjee SM, Nagle JF (1985) Phys Rev A31:3199

    Google Scholar 

  17. Cyvin SJ (1986) Monatsh Chem 117:33

    Google Scholar 

  18. Nagle JF, Yokoi CSO (1987) Phys Rev B 35:5307

    Google Scholar 

  19. Klein DJ, Hite GE, Schmalz TG (1986) J Comput Chem 7:443

    Google Scholar 

  20. Randić M (1980) Int J Quantum Chem 17:549

    Google Scholar 

  21. Randić M, Gimarc BM, Trinajstić N (1986) Croat Chem Acta 59:345

    Google Scholar 

  22. Seitz WA, Hite GE, Schmalz TG, Klein DJ (1987). In: King RB, Rouvray DH (eds) Graph theory and topology in chemistry. Elsevier, Amsterdam, p 458

    Google Scholar 

  23. Seitz WA, Schmalz TG in [1](

    Google Scholar 

  24. Yokoi CSO, Nagle JF, Salinas SR (1986) J Stat Phys 44:729

    Google Scholar 

  25. Herndon WC (1983) J Am Chem Soc 95:2404

    Google Scholar 

  26. Herndon WC, Ellzey Jr ML (1974) J Am Chem Soc 96:6631

    Google Scholar 

  27. Randić M (1976) Chem Phys Lett 38:68

    Google Scholar 

  28. Randić M (1977) J Am Chem Soc 99:444

    Google Scholar 

  29. Randić M, Nikolić S, Trinajstić N (1987). In: King RB, Rouvray DH (ed) Graph theory and topology in chemistry. Elsevier, Amsterdam, p 429

    Google Scholar 

  30. Klein DJ (1979) Int J Quantum Chem 13S:294

    Google Scholar 

  31. Cvetković D, Gutman I, Trinajstić N (1974) J Chem Phys 61:2700

    Google Scholar 

  32. See, e.g. Randić M (1977) Tetrahedron 33:1905

    Google Scholar 

  33. See, e.g. Herndon WC (1981) J Org Chem 46:2119

    Google Scholar 

  34. See, e.g. Herndon WC (1983) J Molec Struct 103:219

    Google Scholar 

  35. See, e.g. Randić M, Trinajstić N (1984) J Am Chem Soc 106:4428

    Google Scholar 

  36. See, e.g. Randić M, Trinajstić N, Knop, JV, Jericević Z (1985) J Am Chem Soc 107:849

    Google Scholar 

  37. Klein DJ, Schmalz TG, Seitz WA, Hite GE (1986) J Am Chem Soc 108:1301

    Google Scholar 

  38. Schmalz TG, Klein DJ, Seitz WA, Hite GE (1986) Chem Phys Lett 130:203

    Google Scholar 

  39. Klein DJ, Schmalz TG, Seitz WA (1986) Nature 323:703

    Google Scholar 

  40. Schmalz TG, Seitz WA, Klein DJ, Hite GE (1988) J Am Chem Soc 110:1113

    Google Scholar 

  41. Kroto HW, Heath JR, O'Brien SC, Curl RF, Smalley RE (1985) Nature 318:162

    Google Scholar 

  42. Heath JR, O'Brien SC, Curl RF, Kroto HW, Smalley RE (1988) Acc Chem Res (in press)

  43. See, e.g. Merz Jr KM, Hoffmann R, Balaban AT (1987) J Am Chem Soc 109:6742

    Google Scholar 

  44. Baughman RH, Eckhardt H, Kertesz M (1987) J Chem Phys 87:6687

    Google Scholar 

  45. See, e.g. Bednorz JG, Müller KA (1986) Z Phys B64:189

    Google Scholar 

  46. Wu MK, Ashburn JR, Torng CT, Hos PH, Meng RL, Gas L, Huang ZJ, Wang YQ, Chu CW (1987) Phys Rev Lett 58:908

    Google Scholar 

  47. Bednorz JG, Müller KA (1987) Science 237:1133

    Google Scholar 

  48. Anderson PW (1987) Science 235:1196

    Google Scholar 

  49. Anderson PW, Baskaran G, Zou Z, Hsu T (1987) Phys Rev Lett 58:2790

    Google Scholar 

  50. Pauling L (1987) Phys Rev Lett 59:225

    Google Scholar 

  51. Hirsch JE (1987) Phys Rev B35:8726

    Google Scholar 

  52. Kivelson SA, Rokshar DS, Sethna JP (1987) Phys Rev B35:8865

    Google Scholar 

  53. Affleck J, Kennedy T, Lieb EH, Tasaki H (1987) Phys Rev Lett 59:799

    Google Scholar 

  54. Messmer RP (1987) Solid State Commun 63:405

    Google Scholar 

  55. Schipper PE (1987) Chem Phys Lett 142:393

    Google Scholar 

  56. Carter PG (1949) Trans Faraday Soc 45:497

    Google Scholar 

  57. Swinborne-Sheldrake R, Herndon WC, Gutman I (1975) Tetrahedron Lett 1975:755

    Google Scholar 

  58. Seitz WA, Klein DJ, Schmalz TG, Garcia-Bach MA (1985) Chem Phys Lett 115:139

    Google Scholar 

  59. Linderberg J, Öhrn Y (1973) Propagators in quantum chemistry. Academic Press, New York, appendix to chap 11

    Google Scholar 

  60. Pauling L (1966) Proc Natl Acad Sci 56:1646

    Google Scholar 

  61. Lukesh JS (1950) Phys Rev 80:226; Lukesh JS (1951) Phys Rev 84:1068

    Google Scholar 

  62. Anno T, Coulson CA (1961) Proc Roy Soc London A254:165

    Google Scholar 

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Research supported by The Welch Foundation of Houston, Texas

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Hite, G.E., Živković, T.P. & Klein, D.J. Conjugated circuit theory for graphite. Theoret. Chim. Acta 74, 349–361 (1988). https://doi.org/10.1007/BF01025838

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  • DOI: https://doi.org/10.1007/BF01025838

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