Citation: BAO Jin-Xiao, WANG Xiao-Xia, WU Tong-Wei, JIA Gui-Xiao, ZHANG Yong-Fan. Stability of Doped C₅₀ and C₇₀ Based on Curvature and Electronic Structures[J]. Acta Physico-Chimica Sinica, ;2015, 31(5): 899-904. doi: 10.3866/PKU.WHXB201503201 shu

Stability of Doped C₅₀ and C₇₀ Based on Curvature and Electronic Structures

1.
1 School of Materials and Metallurgy, Inner Mon lia University of Science and Technology, Baotou 014010, Inner Mong l Autonomous Region, P. R. China;
2 Department of Chemistry, Fuzhou University, Fuzhou 350108, P. R. China

Received Date: 24 November 2014
Available Online: 20 March 2015
Fund Project: 内蒙古科技大学材料与冶金学院青年人才孵化器基金(2014CY012) (2014CY012) 内蒙古自治区高等学校科学技术研究项目基金(NJZZ13128) (NJZZ13128)内蒙古自治区自然科学基金(2014BS0507)资助项目 (2014BS0507)

The doping energies and electronic structures of B, N, Si, P, and Co in C₅₀ and C₇₀ were investigated using the density functional theory (DFT)-B3LYP/6-31G^* method, and the structural stabilities of doped fullerenes were investigated based on curvature theory and the electronic structures. The calculated results showed that the doping energies decreased with increasing curvature, and increased with increasing atomic radius of the doping species. Doping with B, N, P, and Co stabilized the C₅₀ structure. However, doping with B and N was disadvantageous for the structural stability of C₇₀. The doping reactivities were mainly determined by the curvature and related to the percentage of nonequivalent carbon atoms in the highest occupied molecular orbital (HOMO), and a large percentage was beneficial for the doping stability. In addition, whether the doped atoms accepted or lost electrons depended on their electronegativity. This work will be helpful for the stabilization of fullerene structures in experiment.
- Fullerene,
- Doping,
- Curvature theory,
- Stability,
- Electronic structrue
1. [1]
  
  (1) Kroto, H.W. Nature 1987, 329, 529. doi: 10.1038/329529a0
2. [2]
  (2) Albertazzi, E.; Domene, C.; Fowler, P.W.; Heine, T.; Seifert, G.; Van Alsenoy, C.; Zerbetto, F. Phys. Chem. Chem. Phys. 1999, 12, 2913.
3. [3]
  (3) Lu, X.; Chen, Z. F. Chem. Rev. 2005, 105, 3643. doi: 10.1021/cr030093d
4. [4]
  (4) Li, J. Q.; Jia, G. X.; Zhang, Y. F. Chem. Eur. J. 2007, 13, 6430.
5. [5]
  (5) Xie, S. Y.; Gao, F.; Lu, X.; Bin, R. B.; Wang, C. R.; Zhang, X.; Liu, M. L.; Deng, S. L.; Zheng, L. S. Science 2004, 304, 699. doi: 10.1126/science.1095567
6. [6]
  (6) Hummelen, J. C.; Bellavia-Lund, C.; Wudl, F. Top. Curr. Chem. 1999, 199, 93. doi: 10.1007/3-540-68117-5
7. [7]
  (7) Hirsch, A.; Brettreich, M. Heterofullerenes. Fullerenes, Chemistry and Reactions, 2nd ed.; Wiley-VCH:Weinheim, Germany, 2005; p 359.
8. [8]
  (8) Hirsch, A.; Nuber, B. Accounts Chem. Res. 1999, 32, 795. doi: 10.1021/ar980113b
9. [9]
  (9) Vostrowsky, O.; Hirsch, A. Chem. Rev. 2006, 106, 5191. doi: 10.1021/cr050561e
10. [10]
  (10) Clemmer, D. E.; Hunter, J. M.; Shelimov, K. B.; Jarrold, M. F. Nature 1994, 372, 248. doi: 10.1038/372248a0
11. [11]
  (11) Kong, Q.; Shen, Y.; Zhao, L.; Zhuang, J.; Qian, S.; Li, Y.; Lin, Y.; Cai, R. J. Chem. Phys. 2002, 116, 128.
12. [12]
  (12) Ding, C. G.; Yang, J. L.; Han, R. S.; Wang, K. L. Phys. Rev. A 2001, 64, 043201.
13. [13]
  (13) Viani, L.; Dos Santos, M. C. Solid State Commun. 2006, 138, 498. doi: 10.1016/j.ssc.2006.04.027
14. [14]
  (14) Yang, Z. Y.; Xu, X. F.; Wang, G. C.; Shang, Z. F.; Cai, Z. S.; Pan, Y. M.; Zhao, X. Z. J. Mol. Struct.: Theochem 2002, 618, 191. doi: 10.1016/S0166-1280(02)00402-5
15. [15]
  (15) Kurita, N.; Koboyyashi, K.; Kumabora, H.; Ta , K.; Ozawa, K. Chem. Phys. Lett. 1992, 198, 95. doi: 10.1016/0009-2614(92)90054-Q
16. [16]
  (16) Wang, S. H.; Chen, F.; Fann, Y. C.; Kashani, M.; Malaty, M.; Jansen, S. A. J. Phys. Chem. 1995, 99, 6801. doi: 10.1021/j100018a008
17. [17]
  (17) Ewels, C. P. Nano Lett. 2006, 6, 890. doi: 10.1021/nl051421n
18. [18]
  (18) Zuo, T. M.; Xu, L. S.; Beavers, C. M.; Olmstead, M. M.; Fu, W. J.; Crawford, D.; Balch, A. L.; Dorn, H. C. J. Am. Chem. Soc. 2008, 130, 12992. doi: 10.1021/ja802417d
19. [19]
  (19) Stevenson, S.; Ling, Y.; Coumbe, C. E.; Mackey, M. A.; Confait, B. S.; Phillips, J. P.; Dorn, H. C.; Zhang, Y. J. Am. Chem. Soc. 2009, 131, 17780. doi: 10.1021/ja908370t
20. [20]
  (20) Breslavskaya, N. N.; Levin, A. A.; Buchachenko, A. L. Russ. Chem. Bull. 2004, 53, 18. doi: 10.1023/B:RUCB.0000024824.35542.0e
21. [21]
  (21) Chen, Z.; Jiao, H.; Buhl, M.; Hirsch, A.; Thiel, W. Theor. Chem. Acc. 2001, 106, 352. doi: 10.1007/s002140100284
22. [22]
  (22) Hauke, F.; Hirsch, A.; Liu, S. G.; Eche yen, L.; Swartz, A.; Luo, C.; Guldi, D. M. Chem. Phys. Chem. 2002, 3, 195.
23. [23]
  (23) Vougioukalakis, G. C.; Orfanopoulos, M. J. Am. Chem. Soc. 2004, 126, 15956. doi: 10.1021/ja045495x
24. [24]
  (24) Vougioukalakis, G. C.; Hatzimarinaki, M.; Lykakis, I. N.; Orfanopoulos, M. J. Org. Chem. 2006, 71, 829. doi: 10.1021/jo051838d
25. [25]
  (25) Chen, C. B. Synthesis, Isolation and Properties of Titanium- Based Novel Endohedral Fullerenes. Ph. D. Dissertation, University of Science and Technology of China, Hefei, 2011. [陈传宝. 含金属钛的新型内嵌富勒烯的合成, 分离及性质研 [D]. 合肥: 中国科技大学, 2011.]
26. [26]
  (26) Jia, G. X.; Li, X. G.; Song, X.W.; Li, J. Q.; Chen, Y. Surf. Sci. 2013, 608, 122. doi: 10.1016/j.susc.2012.09.025
27. [27]
  (27) Branz, W.; Billas, I. M. L.; Malinowski, N.; Tast, F.; Heinebrodt, M.; Martin, T. P. J. Chem. Phys. 1998, 109, 3425. doi: 10.1063/1.477410
28. [28]
  (28) Jia, G. X. Electronic Structures of Carbon Nanotubes and Fullerenes and Chemical Anisotropies: A Density Functional Theory Study. Ph. D. Dissertation, Fuzhou University, Fuzhou, 2007. [贾桂霄. 碳纳米管和富勒烯的电子结构及其化学各向异性的理论研究[D]. 福州: 福州大学, 2007.]
29. [29]
  (29) Axel, D. B. J. Chem. Phys. 1993, 98, 5648. doi: 10.1063/1.464913
30. [30]
  (30) Lu, X.; Chen, Z. F.; Thiel, W.; Schleyer, P. v. R.; Huang, R. B.; Zheng, L. S. J. Am. Chem. Soc. 2004, 126, 14871. doi: 10.1021/ja046725a
31. [31]
  (31) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03, Revision B.05; Gaussian Inc.: Pittsburgh, PA, 2003.
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Stability of Doped C₅₀ and C₇₀ Based on Curvature and Electronic Structures