Local-density-functional study of the fullerenes, graphene and graphite

Journal of Physics B: Atomic, Molecular and Optical Physics

Volumn 29, Issue 21, 1996, Pages 4907-4913

  Dunlap, B I ^a   Boettger, J C ^b  

^a NAVAL RESEARCH LABORATORY   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINDING ENERGY; CALCULATIONS; ELECTRONIC DENSITY OF STATES; GRAPHITE; STABILITY;

FORMATION HEAT;

FULLERENES;

EID: 0343300445     PISSN: 09534075     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-4075/29/21/004     Document Type: Article

References (34)

1. Kroto H W, Allaf A W and Balm S P 1991 Chem. Rev. 91 1213
2. Kroto H W, Heath J R, O'Brien S C, Curl R F and Smalley R E 1985 Nature 318 162
3. Dunlap B I, Brenner D W, Mintmire J W, Mowrey R C and White C T 1991 J. Phys. Chem. 95 8737
4. Dunlap B I 1993 Phys. Rev. B 47 4018
5. Weinert M, Wimmer E and Freeman A J 1982 Phys. Rev. B 26 4571
6. Trickey S B, Müller-Plathe F, Diercksen G H F and Boettger J C 1992 Phys. Rev. B 45 4460
7. Perdew J and Zunger A 1981 Phys. Rev. B 23 5048
8. Hedin L and Lundqvist B I 1971 J. Phys. C: Solid State Phys. 4 2064
9. The spin-polarized extension of the HL LDF was given by Moruzzi V L, Janak J F and Williams A R 1978 Calculated Electronic Properties of Metals (New York: Pergamon)
10. Jansen H J F and Freeman A J 1987 Phys. Rev. B 35 8207
11. Dunlap B I 1996 Int. J. Quantum Chem. 58 123
12. Girifalco L A and Lad R A 1956 J. Chem. Phys. 25 693
13. Diogo H P, Minas da Piedade M E, Dennis T J S, Hare J P, Kroto H W, Taylor R and Walton D R M 1993 J. Chem. Soc. Faraday Trans. 89 3541
14. Raghavachari K and Rohlfing C M 1992 J. Phys. Chem. 96 2463
15. Kikuchi K, Nakahara N, Wakabayashi T, Suzuki S, Saito K, Ikemoto I and Achiba Y 1993 Synth. Met. 56 3208
16. Seminario J M and Politzer P 1995 Density Functional Theory a Tool for Chemistry (Amsterdam: Elsevier)
17. Dunlap B I, Connolly J W D and Sabin J R 1979 J. Chem. Phys. 71 3396
18. Mintmire J W, Sabin J R and Trickey S B 1982 Phys. Rev. B 26 1743 Mintmire J W 1980 PhD Thesis University of Florida, unpublished
19. Mintmire J W, Sabin J R and Trickey S B 1982 Phys. Rev. B 26 1743 Mintmire J W 1980 PhD Thesis University of Florida, unpublished
20. Boettger J C 1993 Int. J. Quant. Chem. Symp. 27 147 See also Boettger J C and Trickey S B 1985 Phys. Rev. B 32 1356
21. Boettger J C 1993 Int. J. Quant. Chem. Symp. 27 147 See also Boettger J C and Trickey S B 1985 Phys. Rev. B 32 1356
22. For recent improvements in FILMS see Birkenheuer U, Boettger J C and Rösch N 1994 J. Chem. Phys. 100 6826 Birkenheuer U 1994 PhD Thesis Technical University of Munich, Munich, Germany
23. For recent improvements in FILMS see Birkenheuer U, Boettger J C and Rösch N 1994 J. Chem. Phys. 100 6826 Birkenheuer U 1994 PhD Thesis Technical University of Munich, Munich, Germany
24. Boettger J C 1995 Int. J. Quant. Chem. Symp. 29 197
25. Eichkorn K, Treutler O, Öhm H, Häser M and Ahlricks R 1995 Chem. Phys. Lett. 240 283
26. Andzelm J and Wimmer E 1992 J. Chem. Phys. 96 1280
27. Salahub D R, Fournier R, Mlynarski P, Papai I, St-Amant A and Ushio J 1991 Density Functional Methods in Chemistry ed J Labanowski and J Andzelm (New York: Springer) p 77
28. Sambe H and Felton R H 1975 J. Chem. Phys. 62 1122
29. van Duijneveldt F B 1971 IBM Research Report RJ945
30. Blöchl P E, Jepsen O and Andersen O K 1994 Phys. Rev. B 49 16223
31. Donohue J 1982 The Structures of the Elements (Malabar, FL: Krieger) p 256
32. Dunlap B I, Connolly J W D and Sabin J R 1979 J. Chem. Phys. 71 4493
33. Kittel C 1976 Introduction to Solid State Physics 5th edn (New York: Wiley) p 74
34. Brenner D W 1990 Phys. Rev. B 42 9458