Identifying Tm@C82 isomers with density functional theory calculations

Journal of Physics Condensed Matter

Volumn 22, Issue 23, 2010, Pages

  Zheng, Limin ^a,b   He, Hongqing ^a   Yang, Minghui ^a   Zeng, Qun ^c   Yang, Mingli ^c  

^a Wuhan National Laboratory for Optoelectronics   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^c SICHUAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY CALCULATIONS; ENDOHEDRAL METALLOFULLERENES; ENDOHEDRALS; RELATIVE STABILITIES; STRONG INTERACTION; ULTRAVIOLET PHOTOELECTRON SPECTRA;

DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; NUCLEAR MAGNETIC RESONANCE; PHOTOELECTRON SPECTROSCOPY; RESONANCE;

ISOMERS;

FULLERENE DERIVATIVE; NANOMATERIAL;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ELECTRON; ELECTRONICS; ISOMERISM; METHODOLOGY; NANOTECHNOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; ULTRAVIOLET SPECTROPHOTOMETRY;

COMPUTER SIMULATION; ELECTRONICS; ELECTRONS; FULLERENES; ISOMERISM; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NANOSTRUCTURES; NANOTECHNOLOGY; SPECTROPHOTOMETRY, ULTRAVIOLET;

EID: 77952818296     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/23/235301     Document Type: Article

References (42)

1. Chai Y, Guo T, Jin C, Haufler R E, Chibante L P F, Fure J, Wang L H, Alford J M and Smalley R E 1991 J. Phys. Chem. 95 7564-8
2. Takata M, Umeda B, Nishibori E, Sakata M, Saitot Y, Ohno M and Shinohara H 1995 Nature 377 46-9
3. Funasaka H, Sakurai K, Oda Y, Yamamoto K and Takahashi T 1995 Chem. Phys. Lett. 232 273-7
4. Kirbach U and Dunsch L 1996 Angew. Chem. Int. Edn 35 2380-3
5. Yamamoto E, Tansho M, Tomiyama T, Shinohara H, Kawahara H and Kobayashi Y 1996 J. Am. Chem. Soc. 118 2293-4
6. Ding J and Yang S 1996 J. Am. Chem. Soc. 118 11254-7
7. Akasaka T, Nagase S, Kobayashi K, Walchli M, Yamamoto K, Funasaka H, Kako M, Hoshino T and Erata T 1997 Angew. Chem. Int. Edn 36 1643-5
8. Takata M, Nishibori E, Sakata M, Inakuma M, Yamamoto E and Shinohara H 1999 Phys. Rev. Lett. 83 2214-7
9. Wang C R, Kai T, Tomiyama T, Yoshida T, Kobayashi Y, Nishibori E, Takata M and Shinohara H 2000 Nature 408 426-7
10. Wang C R, Kai T, Tomiyama T, Yoshida T, Kobayashi Y, Nishibori E, Takata M, Sakata M and Shinohara H 2001 Angew. Chem. Int. Edn 40 397-9
11. Sun B Y, Sugai T, Nishibori E, Iwata K, Sakata M, Takata M and Shinohara H 2005 Angew. Chem. Int. Edn 44 4568-71
12. Pichler T, Golden M S, Knupfer M, Fink J, Kirbach U, Kuran P and Dunsch L 1997 Phys. Rev. Lett. 79 3026-9
13. Pichler T, Knupfer M, Golden M S, Böske T, Fink J, Kirbach U, Kuran P, Dunsch L and Jung C 1998 Appl. Phys. A 66 281-5
14. Kodama T, Ozawa N, Miyake Y, Sakaguchi K, Nishikawa H, Ikemoto I, Kikuchi K and Achiba Y 2002 J. Am. Chem. Soc. 124 1452-5
15. Cioslowski J, Rao N and Moncrieff D 2000 J. Am. Chem. Soc. 122 8265-70
16. Sun G Y and Kertesz M 2001 J. Phys. Chem. A 105 5468-72
17. Gao B, Liu L, Wang C R, Wu Z Y and Luo Y 2007 J. Chem. Phys. 127 164314
18. Fowler P W and Manolopoulos D E 1995 An Atlas of Fullerenes (Oxford: Oxford University Press)
19. Hino S, Wanita N, Iwasaki K, Yoshimura D, Ozawa N, Kodama T, Sakaguchi K, Nishikawa H, Ikemoto I and Kikuchi K 2005 Synth. Met. 152 357-60
20. Hino S, Wanita N, Iwasaki K, Yoshimura D, Ozawa N, Kodama T, Sakaguchi K, Nishikawa H, Ikemoto I and Kikuchi K 2005 Chem. Phys. Lett. 402 217-21
21. Kobayashi K and Nagase S 1997 Chem. Phys. Lett. 274 226-30
22. Kobayashi K and Nagase S 1998 Chem. Phys. Lett. 282 325-9
23. Grobis M, Khoo K H, Yamachika R, Lu X, Nagaoka K, Louie S G, Crommie M F, Kato H and Shinohara H 2005 Phys. Rev. Lett. 94 136802
24. Muthukumar K and Larsson J A 2008 J. Phys. Chem. A 112 1071-5
25. Becke A D 1988 Phys. Rev. A 38 3098-100
26. Lee C, Yang W and Parr P G 1988 Phys. Rev. B 37 785-9
27. Becke A D 1993 J. Chem. Phys. 98 5648-52
28. Liu L, Gao B, Chu W S, Chen D L, Hu T D, Wang C R, Dunsch L, Marcelli A, Luo Y and Wu Z Y 2008 Chem. Commun. 4 474-6
29. Cundari T R and Stevens W J 1993 J. Chem. Phys. 98 5555-65
30. Frisch M J et al 2003 Gaussian 03, Revision B.04 (Pittsburgh, PA: Gaussian, Inc.)
31. Sun G and Kertesz M 2000 J. Phys. Chem. A 104 7398-403
32. Sun G and Kertesz M 2000 Chem. Phys. Lett. 328 387-95
33. Camus P 1971 PhD Thesis University Paris, Orsay
34. Sugar J and Reader J 1965 J. Opt. Soc. Am. B 55 1286-90
35. Tang C M, Yuan Y B, Deng K M, Liu Y Z, Li X Y, Yang J L and Wang X 2006 J. Chem. Phys. 125 104307
36. Lu J, Zhang X W, Zhao X G, Nagase S and Kobayashi K 2000 Chem. Phys. Lett. 332 219-24
37. Maeda Y et al 2005 J. Am. Chem. Soc. 127 2143-6
38. Akasaka T et al 2000 J. Am. Chem. Soc. 122 9316-7
39. Matsuoka H et al 2004 J. Phys. Chem. B 108 13972-6
40. Mizorogi N and Nagase S 2006 Chem. Phys. Lett. 431 110-2
41. Hino S, Umishita K, Iwasaki K, Aoki M, Kobayashi K, Nagase S, John T, Dennis S, Nakane T and Shinohara H 2001 Chem. Phys. Lett. 337 65-71
42. Reed A E, Weinstock R B and Weinhold F 1985 J. Chem. Phys. 83 735-46