Non-additivity of polarizabilities and van der Waals C6 coefficients of fullerenes

Journal of Chemical Physics

Volumn 138, Issue 11, 2013, Pages

  Kauczor, Joanna ^a   Norman, Patrick ^a   Saidi, Wissam A ^b  

^a LINKÖPING UNIVERSITY   (Sweden)

^b University of Pittsburgh   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED-CLUSTER SINGLES; DISPERSION COEFFICIENT; EXPERIMENTAL BENCHMARKS; FREQUENCY-DEPENDENT POLARIZABILITIES; LINEAR POLARIZATION; NUMBER OF CARBON ATOMS; STATIC POLARIZABILITIES; TIME-DEPENDENT HARTREE-FOCK;

QUANTUM CHEMISTRY; VAN DER WAALS FORCES;

FULLERENES;

EID: 84875757126     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4795158     Document Type: Article

References (44)

1. M. S. Dresselhaus, G. Dresselhaus, and P. C. Eklund, Science of Fullerenes and Carbon Nanotubes: Their Properties and Applications (Academic, 1995).
2. J. Cioslowski, Electronic Structure Calculations on Fullerenes and Their Derivatives (Oxford University Press, Oxford, 1995).
3. K. Bonin and V. Kresin, Electric-Dipole Polarizabilities of Atoms, Molecules, and Clusters (World Scientific, Singapore, 1997).
4. S. Krystyan and P. Pulay, Chem. Phys. Lett. 229, 175 (1994). 10.1016/0009-2614(94)01027-7
5. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
6. D. C. Langreth, B. I. Lundqvist, S. D. Chakarova-Käck, V. R. Cooper, M. Dion, P. Hyldgaard, A. Kelkkanen, J. Kleis, L. Kong, S. Li, P. G. Moses, E. Murray, A. Puzder, H. Rydberg, E. Schröder, and T. Thonhauser, J. Phys.: Condens. Matter 21, 084203 (2009). 10.1088/0953-8984/21/8/084203
7. K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B 82, 081101(R) (2010). 10.1103/PhysRevB.82.081101
8. S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
9. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). 10.1063/1.3382344
10. O. A. von Lilienfeld, I. Tavernelli, U. Rothlisberger, and D. Sebastiani, Phys. Rev. Lett. 93, 153004 (2004). 10.1103/PhysRevLett.93.153004
11. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009). 10.1103/PhysRevLett.102.073005
12. F. L. Hirshfeld, Theor. Chim. Acta 44, 129 (1977). 10.1007/BF00549096
13. H. B. G. Casimir and D. Polder, Phys. Rev. 73, 360 (1948). 10.1103/PhysRev.73.360
14. P. Norman, D. M. Bishop, H. J. A. Jensen, and J. Oddershede, J. Chem. Phys. 115, 10323 (2001). 10.1063/1.1415081
15. P. Norman, D. M. Bishop, H. J. A. Jensen, and J. Oddershede, J. Chem. Phys. 123, 194103 (2005). 10.1063/1.2107627
16. J. Olsen and P. Jorgensen, J. Chem. Phys. 82, 3235 (1985). 10.1063/1.448223
17. P. Norman, A. Jiemchooroj, and B. E. Sernelius, J. Chem. Phys. 118, 9167 (2003). 10.1063/1.1568082
18. A. Jiemchooroj, P. Norman, and B. E. Sernelius, J. Chem. Phys. 123, 124312 (2005). 10.1063/1.2035589
19. A. Jiemchooroj, P. Norman, and B. E. Sernelius, J. Chem. Phys. 125, 124306 (2006). 10.1063/1.2348882
20. P. Norman, A. Jiemchooroj, and B. E. Sernelius, J. Comput. Methods Sci. Eng. 4, 321 (2004).
21. J. Kauczor, P. Jorgensen, and P. Norman, J. Chem. Theory Comput. 7, 1610 (2011). 10.1021/ct100729t
22. J. Olsen, H. J. A. Jensen, and P. Jorgensen, J. Comput. Phys. 74, 265 (1988). 10.1016/0021-9991(88)90081-2
23. R. D. Amos, N. C. Handy, P. J. Knowles, J. E. Rice, and A. J. Stone, J. Phys. Chem. 89, 2186 (1985). 10.1021/j100257a010
24. M. J. Frisch, G. W. Trucks, and H. B. Schlegel, GAUSSIAN 03, Revision E.01, Gaussian, Inc., Wallingford, CT, 2004.
25. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
26. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
27. DALTON, a molecular electronic structure program, Release Dalton2011, 2011, see http://daltonprogram.org/.
28. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004). 10.1016/j.cplett.2004.06.011
29. A. J. Sadlej, Collect. Czech. Chem. Commun. 53, 1995 (1988). 10.1135/cccc19881995
30. R. Antoine, P. Dugourd, D. Rayane, E. Benichou, M. Broyer, F. Chandezon, and C. Guet, J. Chem. Phys. 110, 9771 (1999). 10.1063/1.478944
31. A. Ballard, K. Bonin, and J. Louderback, J. Chem. Phys. 113, 5732 (2000). 10.1063/1.1290472
32. M. Berninger, A. Stefanov, S. Deachapunya, and M. Arndt, Phys. Rev. A 76, 013607 (2007). 10.1103/PhysRevA.76.013607
33. L. Hackermüller, K. Hornberger, S. Gerlich, M. Gring, H. Ulbricht, and M. Arndt, Appl. Phys. B 89, 469 (2007). 10.1007/s00340-007-2873-6
34. H. Weiss, R. Ahlrichs, and M. Haser, J. Chem. Phys. 99, 1262 (1993). 10.1063/1.465370
35. P. Norman, Y. Luo, D. Jonsson, and H. Agren, J. Chem. Phys. 106, 8788 (1997). 10.1063/1.473961
36. T. B. Pedersen, A. M. J. S. de Meras, and H. Koch, J. Chem. Phys. 120, 8887 (2004). 10.1063/1.1705575
37. K. Kowalski, J. R. Hammond, W. A. de Jong, and A. J. Sadlej, J. Chem. Phys. 129, 226101 (2008). 10.1063/1.3028541
38. A. Kumar and A. J. Thakkar, Chem. Phys. Lett. 516, 208 (2011). 10.1016/j.cplett.2011.09.080
39. D. H. Friese, N. O. C. Winter, P. Balzerowski, R. Schwan, and C. Hattig, J. Chem. Phys. 136, 174106 (2012). 10.1063/1.4704788
40. P. Calaminici, J. Carmona-Espindola, G. Geudtner, and A. M. Köster, Int. J. Quantum Chem. 112, 3252 (2012). 10.1002/qua.24176
41. I. Compagnon, R. Antoine, M. Broyer, P. Dugourd, J. Lermé, and D. Rayane, Phys. Rev. A 64, 025201 (2001). 10.1103/PhysRevA.64.025201
42. A. Ruiz, J. Breton, and J. M. G. Llorente, J. Chem. Phys. 114, 1272 (2001). 10.1063/1.1327266
43. G. K. Gueorguiev, J. M. Pacheco, and D. Tománek, Phys. Rev. Lett. 92, 215501 (2004). 10.1103/PhysRevLett.92.215501
44. A. Ruzsinszky, J. P. Perdew, J. Tao, G. I. Csonka, and J. M. Pitarke, Phys. Rev. Lett. 109, 233203 (2012). 10.1103/PhysRevLett.109.233203