Properties of He@C60 studied via structure distortions

Chemical Physics

Volumn 331, Issue 2-3, 2007, Pages 309-320

  Wang, Zhiyin ^a   Liu, Daijun ^a   Su, Kehe ^a   Fan, Huiqing ^a   Li, Yulong ^a   Wen, Zhenyi ^b  

^a NORTHWESTERN POLYTECHNICAL UNIVERSITY   (China)

^b NORTHWEST UNIVERSITY   (China)

Author keywords

DFT; Elastic properties; Electronic properties; Endohedral fullerene; Stability

Indexed keywords

EID: 33845608691     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2006.11.001     Document Type: Article

References (86)

1. Kroto H.W., Heath J.R., O'Brien S.C., Curl R.F., and Smalley R.E. Nature 318 (1985) 162
2. Krätschmer W., Lamb L.D., Fostiropoulos K., and Huffman D.R. Nature 347 (1990) 354
3. Osawa E. Philos. Trans. R. Soc. Lond. Ser. A 343 (1993) 1
4. Pope C.J., Marr J.A., and Howard J.B. J. Phys. Chem. 97 (1993) 11001
5. Gromov A., Krawez N., Lassesson A., Ostrovskii D.I., and Campbell E.E.B. Curr. Appl. Phys. 2 (2002) 51
6. Heath J.R., O'Brien S.C., Zhang Q., Liu Y., Curl R.F., Kroto H.W., Tittel F.K., and Smalley R.E. J. Am. Chem. Soc. 107 (1985) 7779
7. Hirsch A. Topics in Current Chemistry vol. 199 (1999), Springer, Berlin
8. Dresselhaus M.S., Dresselhaus G., and Eklund P.C. Science of fullerenes and carbon nanotubes (1996), Academic Press, San Diego
9. Türker L., and Erkoc S. J. Mol. Struct. (Theochem.) 638 (2003) 37
10. Erkoc S., and Türker L. J. Mol. Struct. (Theochem.) 640 (2003) 57
11. Plakhutin B.N., Breslavskaya N.N., Gorelik E.V., and Arbuznikov A.V. J. Mol. Struct. (Theochem.) 727 (2005) 149
12. Weiske T., Bohme D.K., Hrusak J., Krätschmer W., and Schwarz H. Angew. Chem., Int. Ed. Engl. 30 (1991) 884
13. Caldwell K.A., Giblin D.E., Hsu C., Cox D., and Gross M.L. J. Am. Chem. Soc. 113 (1991) 8519
14. Saunders M., Jimenez-Vazquez H.A., Cross R.J., and Poreda R.J. Science 259 (1993) 1428
15. Saunders M., Jimenez-Vazquez H.A., Cross R.J., Mroczkowski S., Gross M.L., Giblin D.E., and Poreda R.J. J. Am. Chem. Soc. 116 (1994) 2193
16. Saunders M., Cross R.J., Jimenez-Vazquez H.A., Shimshi R., and Khong A. Science 271 (1996) 1693
17. DiCamillo B.A., Hettich R.L., Guiochon G., Compton R.N., Saunders M., Jimenez-Vazquez H.A., Khong A., and Cross R.J. J. Phys. Chem. 100 (1996) 9197
18. In: Akasaka T., and Nagase S. (Eds). Endofullerenes: A New Family of Carbon Clusters (2002), Kluwer Academic Publisher, Dordrecht 99
19. Wilson S., Schuster D., Nuber B., Meier M.S., Maggini M., Prato M., and Taylor R. In: Kadish K.M., and Ruoff R.S. (Eds). Fullerenes: Chemistry, Physics, and Technology (2000), Wiley, New York 91 (Chapter 3.3)
20. Brown S., Cao J., Musfeldt J.L., Dragoe N., Cimpoesu F., Ito S., Takagi H., and Cross R.J. Phys. Rev. B 73 (2006) 125446
21. Prassides K., Tanigaki K., and Iwasa Y. Physica C 282 (1997) 307
22. Margadonna S., and Prassides K. J. Solid State Chem. 168 (2002) 639
23. Whetten R.L., and Diederich F. Angew. Chem., Int. Ed. Engl. 30 (1991) 678
24. Kopelevich Y., Esquinazi P., Torres J.H.S., and Moehlecke S. J. Low Temp. Phys. 119 (2000) 691
25. Cioslowski J., and Nanayakkara A. Phys. Rev. Lett. 69 (1992) 2871
26. Tutt L.W., and Krost A. Nature 356 (1992) 225
27. Khong A., Jimenez-Vazquez H.A., Saunders M., Cross R.J., Laskin J., Peres T., Lifshitz C., Strongin R., and Smith A.B. J. Am. Chem. Soc. 120 (1998) 6380
28. Laskin J., Peres T., Lifshitz C., Saunders M., Cross R.J., and Khong A. Chem. Phys. Lett. 285 (1998) 13
29. Son M.S., and Sung Y.K. Chem. Phys. Lett. 245 (1995) 113
30. Shabtai E., Weitz A., Haddon R.C., Hoffman R.E., Rabinovitz M., Khong A., Cross R.J., Saunders M., Cheng P.C., and Scott L.T. J. Am. Chem. Soc. 120 (1998) 6389
31. Zhou P., Wang K., Eclund P.C., Dresselhaus M.S., Dresselhaus G., and Jishi R.A. Phys. Rev. B 46 (1992) 2595
32. Bethune D.S., Meijer G., Tang W.C., Rosen H.J., Golden W.G., Seki H., Brown C.A., and Derries M.S. Chem. Phys. Lett. 179 (1991) 181
33. Hare J.P., Dennis T.J., Kroto H.W., Taylor R., Allaf A.W., Balm S., and Walton D.R.M. J. Chem. Soc., Chem. Commun. (1991) 412
34. Cox D.M., Behal S., Disko M., Gorun S.M., Greaney M., Hsu C.S., Kollin E.B., Millar J., Robbins J., Robbins W., Sherwood R.D., and Tindal P. J. Am. Chem. Soc. 113 (1991) 2940
35. Chase B., Herron N., and Holler E. J. Phys. Chem. 96 (1992) 4262
36. Rao A.M., Eklund P.C., Venkateswarn U.D., Tucker J., Duncan M.A., Bendele G.M., Stephens P.W., Hodeau J.L., Marques L., Nuüez-Regueiro M., Bashkin I.O., Ponyatovsky E.G., and Morovsky A.P. Appl. Phys. A 64 (1997) 231
37. Coulombeau C., Jobic H., Bernier P., Fabre C., Schütz D., and Rassat A. J. Phys. Chem. 96 (1992) 22
38. Yamamoto K., Saunders M., Khong Jr. A., Cross R.J., Grayson M., Gross M.L., Benedetto A.F., and Weismau R.B. J. Am. Chem. Soc. 121 (1999) 1591
39. Bauernschmitt R., Ahlrichs R., Hennrich F.H., and Kappes M.M. J. Am. Chem. Soc. 120 (1998) 5052
40. Reber C., Yee L., McKiernan J., Zink J., Williams R., Tong W., Ohlberg D., Whetten R., and Diederich F. J. Phys. Chem. 95 (1991) 2127
41. Hara T., Nomura Y., Narita S., Ito H., and Shibuya T.I. J. Mol. Struct. (Theochem.) 589-590 (2002) 139
42. Ajie H., Alvarez M.M., Anz S.J., Beck R.D., Diederich F., Fostiropoulos K., Huffman .D.R., Krätschmer W., Rubin Y., Schriver K.E., Sensharma D., and Whetten R.L. J. Phys. Chem. 94 (1990) 8630
43. Hare J.P., Kroto H.W., and Taylor R. Chem. Phys. Lett. 177 (1991) 394
44. Leach S., Vervloet M., Despres A., Breheret E., Hare J., Dennis T., Kroto H.W., Taylor R., and Watton D. Chem. Phys. 160 (1992) 451
45. Bensasson R.V., Hill T., Lambert C., Land E.J., Leach S., and Truscott T.G. Chem. Phys. Lett. 206 (1993) 197
46. Koudoumas E., Ruth A.A., Couris S., and Leach S. Mol. Phys. 88 (1996) 125
47. Bensasson R.V., Bienvenue E., Dellinger M., Leach S., and Seta P. J. Phys. Chem. 98 (1994) 3492
48. Renge I. J. Phys. Chem. 99 (1995) 15955
49. Gallagher S.H., Armstrong R.S., Lay P.A., and Reed C.A. J. Phys. Chem. 99 (1995) 5817
50. Dai S., Toth L.M., Cul G.D.D., and Metcalf D.H. J. Chem. Phys. 101 (1994) 4470
51. Coheur P.F., Carleer M., and Colin R. J. Phys. B 29 (1996) 4987
52. Gong Q., Sun Y., Huang Z., Zhou X., Gu Z., and Qiang D. J. Phys. B 29 (1996) 4981
53. Smith A. J. Phys. B 29 (1996) 4975
54. Close J.D., Federmann F., Hoffmann K., and Quaas N. Chem. Phys. Lett. 276 (1997) 393
55. Onida G., and Benedek G. Eur. Phys. Lett. 18 (1992) 403
56. Jishi R.A., Mirie R.M., and Dresselhaus M.S. Phys. Rev. B 45 (1992) 13685
57. Feldman J.L., Broughton J.Q., Boyer L.L., Reich D.E., and Kluge M.D. Phys. Rev. B 46 (1992) 12731
58. Negri F., Orlandi G., and Zerbetto F. Chem. Phys. Lett. 144 (1988) 31
59. Antropov V.P., Gunnarsson O., and Liechtenstein A.I. Phys. Rev. B 48 (1993) 7651
60. Wang X.Q., Wang C.Z., and Ho K.M. Phys. Rev. B 48 (1993) 1884
61. Quong A.A., Pederson M.R., and Feldman J.L. Solid State Commun. 87 (1993) 535
62. Niehaus T.A., Suhai S., Sala F.D., Lugli P., Elstner M., Seifert G., and Frauenheim T. Phys. Rev. B 63 (2001) 085108
63. Mauser H., Hommes NvE., Clark T., Hirsch A., Pietzak B., Weidinger A., and Dunsch L. Angew. Chem., Int. Ed. Engl. 36 (1997) 2835
64. Greer J.C. Chem. Phys. Lett. 326 (2000) 567
65. Lu J., Zhang X., and Zhao X. Chem. Phys. Lett. 312 (1999) 85
66. Murphy T.A., Pawlik T., Weidinger A., Honne M., Alcala R., and Spaeth J.M. Phys. Rev. Lett. 77 6 (1996) 1075
67. Z.Y. Wang, K.H. Su, L.D. Hu, H.Q. Fan, X. Wang, H.Yue, Y.L. Li, Z.Y. Wen, Comput. Mater. Sci. (submitted for publication).
68. Adams G.B., Page J.B., Sankey O.F., Sinha K., Menendez J., and Huffman D.R. Phys. Rev. B 44 (1991) 4052
69. K.H. Su, Y.L. Li, W.G. Guo, X.L. Hu, H. Yue, Y.B. Wang, Z.Y. Wen, in: Abstracts of the 8th National Conference on Quantum Chemistry, Changchun, 2002, p. 66.
70. Su K.H., Wei J., Hu X.L., Yue H., Lü L., Wang Y.B., and Wen Z.Y. Acta Phys. Chim. Sin. 16 (2000) 643
71. D.R. Lide (Editor in Chief), CRC Handbook of Chemistry and Physics, 77th ed., CRC Press, Boca Raton, New York, London, Tokyo, 1996-1997.
72. Becke A.D. J. Chem. Phys. 98 (1993) 5648
73. Burke K., Perdew J.P., and Wang Y. In: Dobson J.F., Vignale G., and Das M.P. (Eds). Electronic Density Functional Theory: Recent Progress and New Directions (1998), Plenum Press, New York
74. Frisch M.J., et al. Gaussian 03, Revision B.01 (2003), Gaussian, Inc., Pittsburgh, PA
75. Gritsenko O.V., Schipper P.R.T., and Baerends E.J. J. Chem. Phys. 107 (1997) 5007
76. Cremer D. Mol. Phys. 99 (2001) 1899
77. Handy N.C., and Cohen A.J. Mol. Phys. 99 (2001) 403
78. Clementi E., and Hofmann D.W.M. J. Mol. Struct. (Theochem.) 330 (1995) 17
79. Su K.H., Wei J., Hu X.L., Yue H., Lü L., Wang Y.B., and Wen Z.Y. Acta Phys. Chim. Sin. 16 (2000) 912
80. Li Z.L., Su K.H., Wang Y.B., and Wen Z.Y. J. Mol. Sci. 14 (1998) 242
81. Stratmann R.E., Scuseria G.E., and Frisch M.J. J. Chem. Phys. 109 (1998) 8218
82. Bauernschmitt R., and Ahlrichs R. Chem. Phys. Lett. 256 (1996) 454
83. Casida M.E., Jamorski C., Casida K.C., and Salahub D.R. J. Chem. Phys. 108 (1998) 4439
84. From CCCBDB web site at http://srdata.nist.gov/cccbdb/vibscalejust.asp for 2729 frequencies in 483 molecules.
85. Benz M., Fanti M., Fowler P.W., Fuchs D., Kappes M.M., Lehner C., Michel R.J., Orlandi G., and Zerbetto F. J. Phys. Chem. 100 (1996) 13399
86. Becke A. Phys. Rev. B 38 (1988) 3098