A computational study of the endohedral fullerene GeH4@C60

Structural Chemistry

Volumn 20, Issue 5, 2009, Pages 789-794

  Peng, Sheng ^a   Li, Xiao Jun ^b   Zhang, Deng Xin ^a   Zhang, Yan ^a  

^a Soochow University   (China)

^b WEINAN NORMAL UNIVERSITY   (China)

Author keywords

DFT; Electronic property; Endohedral fullerene; Stability; Vibrational frequency

Indexed keywords

EID: 70349854836     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11224-009-9468-2     Document Type: Article

References (45)

1. Heath JR, O'Brien SC, Zhang Q, Liu Y, Curl RF, Kroto HW, Tittle FK, Smalley RE (1985) J Am Chem Soc 107:7779. doi:10.1021/ja00311a102.
2. Gan LH (2006) Chem Phys Lett 429:185. doi:10.1016/j.cplett.2006.08.051.
3. Murphy TA, Pawlik T, Weidinger A, Hohne M, Alcala R, Spaeth JM (1996) Phys Rev Lett 77:1075. doi:10.1103/PhysRevLett.77.1075.
4. Tang C, Fu S, Deng K, Yuan Y, Tan W, Huang D, Wang X (2008) J Mol Struct Theochem 867:111. doi:10.1016/j.theochem.2008.07.032.
5. Ren XY, Jiang CY, Wang J, Liu ZY (2008) J Mol Graph Model 27:558. doi:10.1016/j.jmgm.2008.09.010.
6. Ren XY, Liu ZY (2005) Struct Chem 16:567. doi:10.1007/s11224-005-6022-8.
7. Makurin YN, Sofronov AA, Gusev AI, Ivanovsky AL (2001) Chem Phys 270:293. doi:10.1016/S0301-0104(01)00342-1.
8. Slanina Z, Lee SL, Adamowicz L, Uhlík F, Nagase S (2005) Int J Quantum Chem 104:272. doi:10.1002/qua.20514.
9. Slanina Z, Uhlík F, Lee SL, Adamowicz L, Nagase S (2008) Int J Quantum Chem 108:2636. doi:10.1002/qua.21648.
10. Slanina Z, Uhlík F, Lee SL, Adamowicz L, Nagase S (2007) Int J Quantum Chem 107:2494. doi:10.1002/qua.21344.
11. Sun LL, Chang YF, Hong B, Wang RS (2007) Int J Quantum Chem 107:1241. doi:10.1002/qua.21248.
12. Li XJ (2009) J Mol Struct Theochem 896:25. doi:10.1016/j.theochem.2008.10.036.
13. Turker L, Erkoc S (2003) J Mol Struct Theochem 638:37. doi:10.1016/S0166-1280(03)00421-4.
14. Erkoc S, Turker L (2003) J Mol Struct Theochem 640:57. doi:10.1016/S0166-1280(03)00601-8.
15. Plakhutin BN, Breslavskaya NN, Gorelik EV, Arbuznikov AV (2005) J Mol Struct Theochem 727:149. doi:10.1016/j.theochem.2005.02.031.
16. Wang ZY, Liu DJ, Su KH, Fan HQ, Li YL, Wen ZY (2007) Chem Phys 270:309. doi:10.1016/j.chemphys.2006.11.001.
17. Larssona JA, Greer JC (2002) J Chem Phys 116:7849. doi:10.1063/1.1468643.
18. Ren XY, Liu ZY (2005) J Chem Phys 122:034306. doi:10.1063/1.1830483.
19. Shinohara H (2000) Rep Prog Phys 63:843. doi:10.1088/0034-4885/63/6/201.
20. Saunders M, Cross RJ, Jimenez-Vazquez HA, Shimshi R, Khong A (1996) Science 271:1693. doi: 10.1126/science.271.5256.1693.
21. Piezak B, Waiblinger M, Murphy TA, Weidinger A, Hohne M, Dietel E, Hirsch A (1997) Chem Phys Lett 279:259. doi:10.1016/S0009-2614(97)01100-7.
22. Weiske T, Bohme DK, Hrusak J, Krätschmer W, Schwarz H (1991) Angew Chem Int Ed Engl 30:884. doi:10.1002/anie.199108841.
23. Gromov A, Krawez N, Lassesson A, Ostrovskii DI, Campbell EEB (2002) Curr Appl Phys 2:51. doi:10.1016/S1567-1739(01)00101-8.
24. Mauser H, Hommes Nv E, Clark T, Hirsch A, Pietzak B, Weidinger A, Dunsch L (1997) Angew Chem Int Ed Engl 36:2835. doi:10.1002/anie.199728351.
25. Greer JC (2000) Chem Phys Lett 326:567. doi:10.1016/S0009-2614(00)00839-3.
26. Erkoc S, Turker L (2003) J Mol Struct Theochem 634:195. doi:10.1016/S0166-1280(03)00343-9.
27. Dodziuk H, Dolgonos G, Lukin O (2001) Carbon 39:1907. doi:10.1016/S0008-6223(00)00323-7.
28. Rehaman A, Gagliardi L, Pyykko P (2007) Int J Quantum Chem 107:1162. doi:10.1002/qua.21230.
29. Gagliardi L (2005) J Chem Theory Comput 1:1172. doi:10.1021/ct0501856.
30. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR Montgomery JrJA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski J, Ayala WPY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revision C.02. Gaussian, Inc., Wallingford, CT.
31. Su KH, Wei J, Hu XL, Yue H, Lü L (2000) Acta Phys Chim Sin 16:643.
32. Su KH, Wei J, Hu XL, Yue H, Lü L (2000) Acta Phys Chim Sin 16:718.
33. Becke AD (1993) J Chem Phys 98:5648. doi:10.1063/1.464913.
34. Perdew JP, Wang Y (1992) Phys Rev B 45:13244. doi:10.1103/PhysRevB.45.13244.
35. Hehre WJ, Ditchfield R, Pople JA (1972) J Chem Phys 56:2257. doi:10.1063/1.1677527.
36. Boys SF, Bernardi F (1970) Mol Phys 19:553. doi:10.1080/00268977000101561.
37. Simon S, Duran M, Dannenberg JJ (1996) J Chem Phys 105:11024. doi:10.1063/1.472902.
38. Cramer CJ (2002) Essentials of computational chemistry. Chichester, Wiley.
39. Reed AE, Curtiss LA, Weinhold F (1988) Chem Rev 88:899. doi:10.1021/cr00088a005.
40. Tables of interatomic distances, Special Publication 18 (1965) The Chemical Society, London.
41. Georges T (1990) J Am Chem Soc 112:2130. doi:10.1021/ja00162a014.
42. David WIF, Ibberson RM, Matthewman JC, Prassides K, Dennis TJS, Hare JP, Kroto HW, Taylor R, Walton DRM (1991) Nature 353:147. doi:10.1038/353147a0.
43. Manolopoulos DE, May JC, Down SE (1991) Chem Phys Lett 181:105. doi:10.1016/0009-2614(91)90340-F.
44. Brink C, Andersen LH, Hvelplund P, Mathur D, Volstad JD (1995) Chem Phys Lett 233:52. doi:10.1016/0009-2614(94)01413-P.
45. de Vries J, Steger H, Kamke B, Menzel C, Weisser B, Kamke W, Hertel IV (1992) Chem Phys Lett 188:159. doi:10.1016/0009-2614(92)90001-4.