An electrostatic interaction model for frequency-dependent polarizability: Methodology and applications to hydrocarbons and fullerenes

Nanotechnology

Volumn 19, Issue 2, 2008, Pages

  Mayer, A ^a   Lambin, Ph ^a   Astrand P O ^b  

^a UNIVERSITY OF NAMUR   (Belgium)

^b NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

COULOMB INTERACTIONS; DENSITY FUNCTIONAL THEORY; HYDROCARBONS; MATHEMATICAL MODELS; OPTIMIZATION; POLARIZATION;

ATOMIC BONDS; ATOMIC DIPOLES; ELECTRONIC POLARIZABILITY;

FULLERENES;

ALKANE DERIVATIVE; FULLERENE DERIVATIVE; HYDROCARBON;

ARTICLE; DENSITY FUNCTIONAL THEORY; DIPOLE; ELECTRIC FIELD; ELECTRICITY; MATHEMATICAL MODEL; OSCILLATION; POLARIZATION; PRIORITY JOURNAL;

EID: 36849056483     PISSN: 09574484     EISSN: 13616528     Source Type: Journal    
DOI: 10.1088/0957-4484/19/02/025203     Document Type: Article

References (54)

1. Kanis D R, Ratner M A and Marks T J 1994 Chem. Rev. 94 195
2. Brédas J L, Adant C, Tackx P, Persoons A and Pierce B M 1994 Chem. Rev. 94 243
3. Bishop D M and Norman P 2000 Handbook of Advanced Electronic and Photonic Materials (San Diego, CA: Academic)
4. Engkvist O, Åstrand P-O and Karlström G 2000 Chem. Rev. 100 4087
5. Rick S W and Stuart S J 2002 Rev. Comput. Chem. 18 89
6. Moulin F, Devel M and Picaud S 2005 Phys. Rev. B 71 165401
7. Langlet R, Arab M, Picaud F, Devel M and Girardet C 2004 J. Chem. Phys. 121 9655
8. Arab M, Picaud F H, Devel M, Ramseyer C and Girardet C 2004 Phys. Rev. B 69 165401
9. Stern H A, Rittner F, Berne B J and Friesner R A 2001 J. Chem. Phys. 115 2237
10. Jensen L, Åstrand P-O and Mikkelsen K V 2004 J. Phys. Chem. B 108 8226
11. Sundberg K R 1977 J. Chem. Phys. 66 114
12. Jensen L, Sylvester-Hvid K O, Mikkelsen K V and Åstrand P-O 2003 J. Phys. Chem. A 107 2270
13. Bocian D F, Schick G A and Birge R R 1981 J. Chem. Phys. 74 3660
14. Janesko B G and Scuseria G E 2006 J. Chem. Phys. 125 124704
15. Mayer A, Miskovsky N M, Cutler P H and Lambin Ph 2003 Phys. Rev. B 68 235401
16. Kittel C 1998 Physique de l'Etat Solide 7th edn (Paris: Dunod) pp 352-3
17. Jonsson D, Norman P, Ruud K, Agren H and Helgaker T 1998 J. Chem. Phys. 109 572
18. Ruud K, Jonsson D and Taylor P R 2001 J. Chem. Phys. 114 4331
19. Kozinsky B and Marzari N 2006 Phys. Rev. Lett. 96 166801
20. Kaminski G A, Stern H A, Berne B J, Friesner R A, Cao Y X, Murphy R B, Zhou R and Halgren T A 2002 J. Comput. Chem. 23 1515
21. Ponder J W and Case D A 2003 Adv. Protein Chem. 66 27
22. Yu H and van Gunsteren W F 2005 Comput. Phys. Commun. 172 69
23. Silberstein L 1917 Phil. Mag. 33 92
24. Silberstein L 1917 Phil. Mag. 33 215
25. Silberstein L 1917 Phil. Mag. 33 521
26. Birge R R 1980 J. Chem. Phys. 72 5312
27. Thole B T 1981 Chem. Phys. 59 341
28. Birge R R, Schick G A and Bocian D F 1983 J. Chem. Phys. 79 2256
29. Jensen L, Åstrand P-O, Sylvester-Hvid K O and Mikkelsen K V 2000 J. Phys. Chem. A 104 1563
30. Jensen L, Åstrand P-O, Osted A, Kongsted J and Mikkelsen K V 2002 J. Chem. Phys. 116 4001
31. Olson M L and Sundberg K R 1978 J. Chem. Phys. 69 5400
32. Applequist J 1993 J. Phys. Chem. 97 6016
33. Shanker B and Applequist J 1994 J. Phys. Chem. 98 6486
34. Shanker B and Applequist J 1996 J. Chem. Phys. 104 6109
35. Stern H A, Kaminski G A, Banks J L, Zhou R, Berne B J and Friesner R A 1999 J. Phys. Chem. B 103 4730
36. Jensen L, Åstrand P-O and Mikkelsen K V 2001 Int. J. Quantum Chem. 84 513
37. Mayer A 2005 Appl. Phys. Lett. 86 153110
38. Mayer A 2005 Phys. Rev. B 71 235333
39. Mayer A, Lambin Ph and Langlet R 2006 Appl. Phys. Lett. 89 063117
40. Mayer A 2007 Phys. Rev. B 75 045407
41. DeVoe H 1965 J. Chem. Phys. 43 3199
42. Applequist J, Sundberg K R, Olson M L and Weiss L C 1979 J. Chem. Phys. 70 1240
43. Applequist J 2000 J. Phys. Chem. A 104 7133
44. Fonseca Guerra C, Snijders J G, te Velde G and Baerends E J 1998 Theor. Chem. Acc. 99 391
45. te Velde G, Bickelhaupt F M, van Gisbergen S J A, Fonseca Guerra C, Baerends E J, Snijders J G and Ziegler T 2001 J. Comput. Chem. 22 931
46. ADF2006.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands http://www.scm.com
47. van Faassen M, de Boeij P L, van Leeuwen R, Berger J A and Snijders J G 2002 Phys. Rev. Lett. 88 186401
48. van Faassen M, de Boeij P L, van Leeuwen R, Berger J A and Snijders J G 2003 J. Chem. Phys. 118 1044
49. van Faassen M, Jensen L, Berger J A and de Boeij P L 2004 Chem. Phys. Lett. 395 274
50. Weiss H, Ahlrichs R and Häser M 1993 J. Chem. Phys. 99 1262
51. Young H D and Freedman R A 2000 University Physics 10th edn (San Francisco, CA: Addison-Wesley) pp 837-41
52. Press W H, Teukolsky S A, Vetterling W T and Flannery B P 1992 Numerical Recipes in Fortran 2nd edn (Cambridge: Cambridge University Press) pp 406-18, 436-448
53. BenIsrael A and Greville T N E 1980 Generalized Inverses. Theory and Applications (New York: Krieger)
54. Arfken G B and Weber H J 1995 Mathematical Methods for Physicists 4th edn (New York: Academic) chapter 17 pp 952-91