First-principles calculations of structural, electronic, vibrational, and magnetic properties of C60 and C48N12: A comparative study

Journal of Chemical Physics

Volumn 118, Issue 19, 2003, Pages 8621-8635

  Xie, Rui Hua ^a   Bryant, Garnett W ^a   Jensen, Lasse ^b   Zhao, Jijun ^c   Smith Jr , Vedene H ^d  

^a NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^b UNIVERSITY OF GRONINGEN   (Netherlands)

^c University of North Carolina at Chapel Hill   (United States)

^d QUEEN S UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BINDING ENERGY; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; NONLINEAR OPTICS; OPTIMIZATION; TENSORS; X RAY CRYSTALLOGRAPHY; X RAY POWDER DIFFRACTION;

CONTINUOUS SET OF GAUGE TRANSFORMATIONS; DENSITY FUNCTIONAL THEORY; GAUGE-INCLUDING ATOMIC ORBITAL; HARTREE-FOCK METHOD; HIGHEST OCCUPIED MOLECULAR ORBITAL; HYPERPOLARIZABILITY; LOWEST UNOCCUPIED MOLECULAR ORBITAL; NUCLEAR MAGNETIC SHIELDING TENSORS; STATIC DIPOLE POLARIZABILITY;

FULLERENES;

EID: 0038201471     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1566742     Document Type: Article

References (90)

1. W. Krätschmer, L. D. Lamb, K. Fostiropoulos, and D. R. Huffman, Nature (London) 347, 354 (1990).
2. M. S. Dresselhaus, G. Dresselhaus, and P. C. Eklund, Science of Fullerenes and Carbon Nanotubes (Academic, New York, 1996).
3. R. H. Xie, "Nonlinear optical properties of fullerenes and carbon nanotubes," in Handbook of Advanced Electronic and Photonic Materials and Devices, edited by H. S. Nalwa (Academic, New York, 2000), Vol. 9, pp. 267-307.
4. R. H. Xie, Q. Rao, and L. Jensen, "Nonlinear optics of fullerenes and carbon nanotubes," in Encyclopedia of Nanoscience and Nanotechnology, edited by H. S. Nalwa (American Scientific Publisher, California, 2003).
5. R. H. Xie, J. Zhao, and Q. Rao, "Doped carbon nanotubes," in Encyclopedia of Nanoscience and Nanotechnology, edited by H. S. Nalwa (American Scientific Publisher, California, 2003).
6. T. Guo, C. M. Jin, and R. E. Smalley, J. Phys. Chem. 95, 4948 (1991).
7. J. C. Hummelen, B. Knight, J. Pavlovich, R. González, and F. Wudl, Science 269, 1554 (1995).
8. W. Andreoni, A. Curioni, K. Holczer, K. Prassides, M. Keshavarz-K, J. C. Hummelen, and F. Wudl, J. Am. Chem. Soc. 118, 11335 (1996).
9. L. Hultman, S. Stafström, Z. Czigány, J. Neidhardt, N. Hellgren, I. F. Brunell, K. Suenaga, and C. Colliex, Phys. Rev. Lett. 87, 225503 (2001).
10. S. Stafström, L. Hultman, and N. Hellgren, Chem. Phys. Lett. 340, 227 (2001).
11. R. H. Xie, G. W. Bryant, and V. H. Smith, Jr., Chem. Phys. Lett. 368, 486 (2003).
12. J. Cioslowski, Electronic Structure Calculations on Fullerenes and Their Derivatives (Oxford University Press, New York, 1995).
13. G. E. Scuseria, Science 271, 942 (1996).
14. P. R. Taylor, E. Bylaska, J. H. Weare, and R. Kawai, Chem. Phys. Lett. 235, 558 (1995).
15. R. L. Disch and J. M. Schulmann, Chem. Phys. Lett. 125, 465 (1986).
16. H. P. Lüthi and J. Almlöf, Chem. Phys. Lett. 135, 357 (1987).
17. G. Scuseria, Chem. Phys. Lett. 176, 423 (1991).
18. M. Häser, J. Almlöf, and G. E. Scuseria, Chem. Phys. Lett. 181, 497 (1991).
19. N. Kurita, K. Kobayashi, H. Kumahora, and K. Tago, Phys. Rev. B 48, 4850 (1993).
20. J. Hrusák and H. Schwarz, Chem. Phys. Lett. 205, 187 (1993).
21. D. Bakowies, M. Bühl, and W. Thiel, Chem. Phys. Lett. 247, 491 (1995).
22. W. Kohn and L. J. Sham, Phys. Rev. A 140, A1133 (1965).
23. G. E. Scuseria, Chem. Phys. Lett. 243, 193 (1995).
24. N. B. Colthup, L. H. Daly, and S. E. Wiberley, Introduction to Infrared and Raman Spectroscopy, 3rd ed. (Academic, New York, 1990).
25. K. A. Wang, A. M. Rao, P. C. Eklund, M. S. Dresselhaus, and G. Dresselhaus, Phys. Rev. B 48, 11375 (1993).
26. Z. H. Dong, P. Zhou, J. M. Holden, P. C. Eklund, M. S. Dresselhaus, and G. Dresselhaus, Phys. Rev. B 48, R2862 (1993).
27. I. Ando and G. A. Webb, Theory of NMR Parameters (Academic, New York, 1983).
28. N. S. Ramsey, Phys. Rev. 78, 699 (1950).
29. J. R. Cheeseman, M. J. Frisch, G. W. Trucks, and T. A. Keith, J. Chem. Phys. 104, 5497 (1996).
30. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 98, Revision A.9 Gaussian, Inc., Pittsburgh, PA, 1998.
31. Use of this software does not constitute an endorsement or certification by NIST.
32. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
33. H. B. Bürgi, E. Blanc, D. Schwarzenbach, S. Liu, Y. Lu, M. M. Kappes, and J. A. Ibers, Angew. Chem. Int. Ed. Engl. 41, 640 (1992).
34. K. P. Bohnen, R. Heid, K. M. Ho, and C. T. Chan, Phys. Rev. B 51, 5805 (1995).
35. Q. M. Zhang, J. Y. Yi, and J. Bernholc, Phys. Rev. Lett. 66, 2633 (1991).
36. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Macmillan, New York, 1982).
37. R. H. Xie, G. W. Bryant, J. Zhao, V. H. Smith, Jr., A. Di Carlo, and A. Pecchia (unpublished).
38. W. I. F. David, R. M. Ibberson, J. C. Matthewman, K. Prassides, T. J. S. Dennis, J. P. Hare, H. W. Kroto, R. Taylor, and D. R. M. Walton, Nature (London) 353, 147 (1991).
39. C. S. Yannoni, P. P. Bernier, D. S. Bethune, G. Maijer, and J. R. Salem, J. Am. Chem. Soc. 113, 3190 (1991).
40. R. D. Johnson, G. Meijier, and D. S. Bethune, J. Am. Chem. Soc. 112, 8983 (1990).
41. K. Hedberg, L. Hedberg, D. S. Bethune, C. A. Brown, H. C. Dorn R. D. Johnson, and M. de Vries, Science 254, 410 (1991).
42. R. C. Haddon, L. E. Brus, and K. Raghavachari, Chem. Phys. Lett. 125, 459 (1986).
43. F. Negri, G. Orlandi, and F. Zerbetto, Chem. Phys. Lett. 144, 31 (1988).
44. R. E. Stanton and M. D. Newton, J. Phys. Chem. 92, 2141 (1988).
45. M. Kállay, K. Németh, and P. R. Surján, J. Phys. Chem. 102, 1261 (1998).
46. X. Q. Wang, C. Z. Wang, and K. M. Ho, Phys. Rev. B 48, 1884 (1993).
47. D. A. Dixon, B. E. Chase, G. Fitzgerald, and N. Matsuzawa, J. Phys. Chem. 99, 4486 (1995).
48. T. Hara, J. Onoe, and K. Takeuchi, Phys. Rev. B 63, 115412 (2001).
49. G. Onida, W. Andreoni, J. Kohanoff, and M. Parrinello, Chem. Phys. Lett. 219, 1 (1994).
50. I. V. Hertel, H. Steger, J. DeVries, B. Weisser, C. Menzel, B. Kamke, and W. Kamke, Phys. Rev. Lett. 68, 784 (1992).
51. R. K. Yoo, B. Ruscic, and J. Berkowitz, J. Chem. Phys. 96, 911 (1992).
52. J. DeVries, H. Steger, B. Kamke, C. Menzel, B. Weisser, W. Kamke, and I. V. Hertel, Chem. Phys. Lett. 188, 159 (1992).
53. H. Steger, J. Holzapfel, A. Hielscher, W. Kamke, and I. V. Hertel, Chem. Phys. Lett. 234, 455 (1995).
54. C. Brink, L. H. Andersen, P. Hvelplund, D. Mathur, and J. D. Voldstand, Chem. Phys. Lett. 233, 52 (1995).
55. X. B. Wang, C. F. Ding, and L. S. Wang, J. Chem. Phys. 110, 8217 (1999).
56. R. W. Lof, M. A. van Veenendaal, B. Koopmans, H. T. Jonkman, and G. A. Sawatzky, Phys. Rev. Lett. 68, 3924 (1992).
57. CASTEP, distributed by Accelrys Inc., is a DFT package based on planewave pseudopotential technique: M. C. Payne et al., Rev. Mod. Phys. 64, 1045 (1992).
58. R. M. Fleming, A. P. Ramirez, M. J. Rosseinsky, D. W. Murphy, R. C. Haddon, S. M. Zahurak, and A. V. Makhija, Nature (London) 352, 787 (1991).
59. R. Schwedhelm, L. Kipp, A. Dallmeyer, and M. Skibowski, Phys. Rev. B 58, 13176 (1998).
60. ADF 2002.01, Theoretical Chemistry Vrije Universiteit, Amsterdam, 2002.
61. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 22, 931 (2001).
62. G. D. Zeiss, W. R. Scott, N. Suzuki, and D. P. Chong, Mol. Phys. 37, 1543 (1979).
63. L. Jensen, P. Th. van Duijnen, J. G. Snijders, and D. P. Chong, Chem. Phys. Lett. 359, 524 (2002).
64. P. W. Fowler, P. Lazeretti, and R. Zanasi, Chem. Phys. Lett. 165, 79 (1990).
65. D. J. Tozer and N. C. Handy, J. Chem. Phys. 109, 10180 (1998).
66. M. R. Pederson and A. A. Quong, Phys. Rev. B 46, 13584 (1992).
67. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, Phys. Rev. Lett. 78, 3097 (1997).
68. J.-I. Iwata, K. Yabana, and G. F. Bertsch, J. Chem. Phys. 115, 8773 (2001).
69. R. Antoine, Ph. Dugourd, D. Rayane, E. Bernichou, M. Broyer, F. Chandezon, and C. Guet, J. Chem. Phys. 110, 9771 (1999).
70. A. Ballard, K. Bonin, and J. Louderback, J. Chem. Phys. 113, 5732 (2000).
71. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 109, 10644 (1998).
72. S. J. A. Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 109, 10657 (1998).
73. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, Comput. Phys. Commun. 118, 119 (1999).
74. D. Jonsson, P. Norman, K. Ruud, H. Ågren, and T. Helgaker, J. Chem. Phys. 109, 572 (1998).
75. A. Warshel and M. Karplus, J. Am. Chem. Soc. 94, 5612 (1974).
76. Z. C. Wu, D. A. Jelski, and T. F. George, Chem. Phys. Lett. 137, 291 (1987).
77. S. J. Cyvin, E. Brendsdal, B. N. Cyvin, and J. Brunvoll, Chem. Phys. Lett. 143, 377 (1988).
78. D. E. Weeks and W. G. Harter, J. Chem. Phys. 90, 4744 (1989).
79. R. A. Jishi, R. M. Mirie, and M. S. Dresselhaus, Phys. Rev. B 45, 13685 (1992).
80. C. H. Choi, M. Kertesz, and L. Mihaly, J. Phys. Chem. A 104, 102 (2000).
81. P. Pulay, G. Fogarasi, G. Pongor, J. E. Boggs, and A. Vargha, J. Am. Chem. Soc. 105, 7037 (1983).
82. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations (McGraw-Hill, New York, 1955).
83. J. Onoe and K. Takeuchi, Phys. Rev. B 54, 6167 (1996).
84. R. Ditchfield, Mol. Phys. 27, 789 (1974).
85. A. K. Jameson and C. J. Jameson, Chem. Phys. Lett. 134, 461 (1987).
86. R. Taylor, J. P. Hare, A. K. Abdul-Sada, and H. W. Kroto, J. Chem. Soc. Chem. Commun. 1990, 1423.
87. S. G. Kukolich, J. Am. Chem. Soc. 97, 5704 (1975).
88. C. J. Jameson, A. K. Jameson, D. Oppusungu, S. Wille, and P. M. Burrell, J. Chem. Phys. 74, 81 (1981).
89. J. Gauss and J. F. Stanton, J. Chem. Phys. 103, 3561 (1995).
90. C. Joachim, J. K. Gimzewski, and A. Aviram. Nature (London) 408, 541 (2000).