Citation: XIE Peng-Yang, ZHUANG Gui-Lin, LÜ Yong-An, WANG Jian-Guo, LI Xiao-Nian. Enhanced Bonding between Noble Metal Adatoms and Graphene with Point Defects[J]. Acta Physico-Chimica Sinica, ;2012, 28(02): 331-337. doi: 10.3866/PKU.WHXB201111021 shu

Enhanced Bonding between Noble Metal Adatoms and Graphene with Point Defects

1.
College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, P. R. China

Corresponding author: LI Xiao-Nian,
Received Date: 22 July 2011
Available Online: 2 November 2011
Fund Project: 国家自然科学基金(20906081)资助项目 (20906081)

The adhesion of Ag, Au, and Pt adatoms on pristine graphene and that containing point defects including N-substitution, B-substitution, and a single vacancy, as well as the interfacial properties of these systems, were investigated using density functional theory. The calculations show that Ag and Au cannot bind to pristine graphene. In contrast, B and N-doping increase the interaction between Ag, Au, or Pt metal adatoms and graphene, while a vacancy defect leads to the strong chemisorption of metal adatoms on graphene. Based on electronic structural analysis, N-doping strengthens the covalent bond between Au or Pt and carbon atoms, while B-doping leads to the formation of a chemical bond between Au or Ag and B. The vacancy defect acts as an anchoring site for metal adatoms and increases the bonding between metal adatoms and carbon atoms. Therefore, three types of point defect can effectively enhance the interaction between noble metal adatoms and graphene in the sequence: vacancy defect>>B-doping>N-doping.
- Density functional theory,
- Graphene,
- Au,
- Pt,
- Ag
1. [1]
  (1) Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Gri rieva, I. V.; Firsov, A. A. Science 2004, 306, 666.
2. [2]
  (2) Li, H.; Ma, X. Y.; Dong, J.; Qian,W. P. Anal. Chem. 2009, 81, 8916.
3. [3]
  (3) Li, Y. F.; Zhou, Z.; Shen, P.W.; Chen, Z. F. Acs Nano 2009, 3, 1952.
4. [4]
  (4) Saha, B.; Shindo, S.; Irle, S.; Morokuma, K. Acs Nano 2009, 3, 2241.
5. [5]
  (5) Xu, X. L.; Zhou, G. L.; Li, H. X.; Liu, Q.; Zhang, S.; Kong, J. L. Talanta 2009, 78, 26.
6. [6]
  (6) Yang, Y. H.; Sun, H. J.; Peng, T. J.; Huang, Q. Acta Phys. -Chim. Sin. 2011, 27, 736. [杨勇辉, 孙红娟, 彭同江, 黄桥. 物理化学学报, 2011, 27, 736.]
7. [7]
  (7) Hu, Y. J.; Jin, J.; Zhang, H.;Wu, P.; Cai, C. X. Acta Phys. -Chim. Sin. 2010, 26, 2073. [胡耀娟, 金娟, 张卉, 吴萍, 蔡称心. 物理化学学报, 2010, 26, 2073.]
8. [8]
  (8) Xu, N.; Kong, F. J.;Wang, Y. Z. Acta Phys. -Chim. Sin. 2011, 27, 559. [徐宁, 孔凡杰, 王延宗. 物理化学学报, 2011, 27, 559.]
9. [9]
  (9) Sun, D. L.; Peng, S. L.; Ouyang, J.; Ouyang, F. P. Acta Phys. -Chim. Sin. 2011, 27, 1103. [孙大立, 彭盛霖, 欧阳俊, 欧阳方平. 物理化学学报, 2011, 27, 1103.]
10. [10]
  (10) Zhang, J.; Sasaki, K.; Sutter, E.; Adzic, R. R. Science 2007, 315, 220.
11. [11]
  (11) Yoon, B.; Hakkinen, H.; Landman, U.;Worz, A. S.; Antonietti, J. M.; Abbet, S.; Judai, K.; Heiz, U. Science 2005, 307, 403.
12. [12]
  (12) Matthey, D.;Wang, J. G.;Wendt, S.; Matthiesen, J.; Schaub, R.; Laegsgaard, E.; Hammer, B.; Besenbacher, F. Science 2007, 315, 1692.
13. [13]
  (13) DeVries, G. A.; Brunnbauer, M.; Hu, Y.; Jackson, A. M.; Long, B.; Neltner, B. T.; Uzun, O.;Wunsch, B. H.; Stellacci, F. Science 2007, 315, 358.
14. [14]
  (14) Park, S.; Lee, K. S.; Bozoklu, G.; Cai,W.; Nguyen, S. T.; Ruoff, R. S. Acs Nano 2008, 2, 572
15. [15]
  (15) Lightcap, I. V.; Kosel, T. H.; Kamat, P. V. Nano Lett. 2010, 10, 577.
16. [16]
  (16) Li, B.; Lu, G.; Zhou, X. Z.; Cao, X. H.; Boey, F.; Zhang, H. Langmuir 2009, 25, 10455.
17. [17]
  (17) Klusek, Z.; Dabrowski, P.; Kowalczyk, P.; Kozlowski,W.; Olejniczak,W.; Blake, P.; Szybowicz, M.; Runka, T. Appl. Phys. Lett. 2009, 95, 113114.
18. [18]
  (18) Li, Y. X.;Wei, Z. D.; Zhao, Q. L.; Ding,W.; Zhang, Q.; Chen, S. G. Acta Phys. -Chim. Sin. 2011, 27, 858. [李云霞, 魏子栋, 赵巧玲, 丁炜, 张骞, 陈四国. 物理化学学报, 2011, 27, 858.]
19. [19]
  (19) Wu, X. Q.; Zong, R. L.; Mu, H. J.; Zhu, Y. F. Acta Phys. -Chim. Sin. 2010, 26, 3002. [吴小琴, 宗瑞隆, 牟豪杰, 朱永法. 物理化学学报, 2010, 26, 3002.]
20. [20]
  (20) Wen, Z. L.; Yang, S. D.; Song, Q. J.; Hao, L.; Zhang, X. G. Acta Phys. -Chim. Sin. 2010, 26, 1570. [温祝亮, 杨苏东, 宋启军, 郝亮, 张校刚. 物理化学学报, 2010, 26, 1570.]
21. [21]
  (21) Sutter, P.; Hybertsen, M. S.; Sadowski, J. T.; Sutter, E. Nano Lett. 2009, 9, 2654.
22. [22]
  (22) Xu, C.;Wang, X.; Zhu, J.W. J. Phys. Chem. C 2008, 112, 19841.
23. [23]
  (23) Jasuja, K.; Berry, V. Acs Nano 2009, 3, 2358.
24. [24]
  (24) Fullam, S.; Cottell, D.; Rensmo, H.; Fitzmaurice, D. Adv. Mater. 2000, 12, 1430.
25. [25]
  (25) Carrillo, A.; Swartz, J. A.; Gamba, J. M.; Kane, R. S.; Chakrapani, N.;Wei, B. Q.; Ajayan, P. M. Nano Lett. 2003, 3, 1437.
26. [26]
  (26) Li, J.; Moskovits, M.; Haslett, T. L. Chem. Mater. 1998, 10, 1963.
27. [27]
  (27) Azamian, B. R.; Coleman, K. S.; Davis, J. J.; Hanson, N.; Green, M. L. H. Chem. Commun. 2002, 366.
28. [28]
  (28) Marsh, D. H.; Rance, G. A.; Whitby, R. J.; Giustiniano, F.; Khlobystov, A. N. J. Mater. Chem. 2008, 18, 2249.
29. [29]
  (29) Liu, L.;Wang, T. X.; Li, J. X.; Guo, Z. X.; Dai, L. M.; Zhang, D. Q.; Zhu, D. B. Chem. Phys. Lett. 2003, 367, 747.
30. [30]
  (30) Li, J.; Liu, C. Y. Eur. J. Inorg. Chem. 2010, 8, 1244.
31. [31]
  (31) Pasricha, R.; Gupta, S.; Srivastava, A. K. Small 2009, 5, 2253.
32. [32]
  (32) Shen, J. F.; Shi, M.; Li, N.; Yan, B.; Ma, H.W.; Hu, Y. Z.; Ye, M. X. Nano Res. 2010, 3, 339.
33. [33]
  (33) Wen, Y. Q.; Xing, F. F.; He, S. J.; Song, S. P.;Wang, L. H.; Long, Y. T.; Li, D.; Fan, C. H. Chem. Commun. 2010, 46, 2596.
34. [34]
  (34) Liu, S.;Wang, J. Q.; Zeng, J.; Ou, J. F.; Li, Z. P.; Liu, X. H.; Yang, S. R. J. Power Sources 2010, 195, 4628.
35. [35]
  (35) Liu,W. C.; Lin, H. K.; Chen, Y. L.; Lee, C. Y.; Chiu, H. T. Acs Nano 2010, 4, 4149.
36. [36]
  (36) Kim, Y. K.; Na, H. K.; Min, D. H. Langmuir 2010, 26, 13065.
37. [37]
  (37) Zhang, Y.; Franklin, N.W.; Chen, R. J.; Dai, H. J. Chem. Phys. Lett. 2000, 331, 35.
38. [38]
  (38) Gingery, D.; Buhlmann, P. Carbon 2008, 46, 1966.
39. [39]
  (39) Bittencourt, C.; Felten, A.; Douhard, B.; Ghijsen, J.; Johnson, R. L.; Drube,W.; Pireaux, J. J. Chem. Phys. 2006, 328, 385.
40. [40]
  (40) Wei, D. C.; Liu, Y. Q.;Wang, Y.; Zhang, H. L.; Huang, L. P.; Yu, G. Nano Lett. 2009, 9, 1752.
41. [41]
  (41) Ghosh, K.; Kumar, M.; Maruyama, T.; Ando, Y. J. Mater. Chem. 2010, 20, 4128.
42. [42]
  (42) Liang, Y. X.; Shui, M.; Li, R. S. Acta Phys. -Chim. Sin. 2007, 23, 1647. [梁云霄, 水淼, 李榕生. 物理化学学报, 2007, 23, 1647.]
43. [43]
  (43) Chi, M.; Zhao Y. P. Comp. Mater. Sci. 2009, 46, 1085.
44. [44]
  (44) Kang, J.; Deng, H. X.; Li, S. S.; Li, J. B. J. Phys.: Condens. Matter 2011, 23, 346001.
45. [45]
  (45) Jung, N.; Kim, B.; Crowther, A. C.; Kim, N.; Nuckolls, C.; Brus, L. Acs Nano 2011, 5, 5708.
46. [46]
  (46) Lv, Y. A.; Zhuang, G. L.;Wang, J. G.; Jia, Y. B.; Xie, Q. Phys. Chem. Chem. Phys. 2011, 13, 12472.
47. [47]
  (47) Geng, D. S.; Yang, S. L.; Zhang, Y.; Yang, J. L.; Liu, J.; Li, R. Y.; Sham, T. K.; Sun, X. L.; Ye, S. Y.; Knights, S. Appl. Surf. Sci. 2011, 257, 9193.
48. [48]
  (48) Carlsson, J. M.; Hanke, F.; Linic, S.; Scheffler, M. Phys. Rev. Lett. 2009, 102, 166104.
49. [49]
  (49) Jack, R.; Sen, D.; Buehler, M. J. J. Comput. Theor. Nanos. 2010, 7, 354.
50. [50]
  (50) Palacios, J. J.; Fernandez-Rossier, J.; Brey, L. Phys. Rev. B 2008, 77, 195428.
51. [51]
  (51) Liu, X. M.; Romero, H. E.; Gutierrez, H. R.; Adu, K.; Eklund, P. C. Nano Lett. 2008, 8, 2613.
52. [52]
  (52) Williams, Q. L.; Liu, X.;Walters,W.; Zhou, J. G.; Edwards, T. Y.; Smith, F. L. Appl. Phys. Lett. 2007, 91, 143116.
53. [53]
  (53) Lv, Y. A.; Cui, Y. H.; Xiang, Y. Z.;Wang, J. G.; Li, X. N. Comp. Mater. Sci. 2010, 48, 621.
54. [54]
  (54) Lee, D. H.; Lee,W. J.; Kim, S. O. Nano Lett. 2009, 9, 1427.
55. [55]
  (55) Late, D. J.; Ghosh, A.; Subrahmanyam, K. S.; Panchakarla, L. S.; Krupanidhi, S. B.; Rao, C. N. R. Solid State Commun. 2010, 150, 734.
56. [56]
  (56) Dai, X. Q.; Li, Y. H.; Zhao, J. H.; Tang, Y. N. Acta Phys. -Chim. Sin. 2011, 27, 369. [戴宪起, 李艳慧, 赵建华, 唐亚楠. 物理化学学报, 2011, 27, 369.]
57. [57]
  (57) Hu, L. B.; Hu, X. R.;Wu, X. B.; Du, C. L.; Dai, Y. C.; Deng, J. B. Phys. B-Condens. Matter 2010, 405, 3337.
58. [58]
  (58) Chan, K. T.; Neaton, J. B.; Cohen, M. L. Phys. Rev. B 2008, 77, 235430.
59. [59]
  (59) Boukhvalov, D.W.; Katsnelson, M. I. Appl. Phys. Lett. 2009, 95, 023109.
60. [60]
  (60) Akturk, O. U.; Tomak, M. Phys. Rev. B 2009, 80, 085417
61. [61]
  (61) Valencia, H.; Gil, A.; Frapper, G. J. Phys. Chem. C 2010, 114, 14141.
62. [62]
  (62) Rodriguez-Manzo, J. A.; Cretu, O.; Banhart, F. Acs Nano 2010, 4, 3422.
63. [63]
  (63) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. B 1996, 77, 3865.
64. [64]
  (64) Giannozzi, P.; Baroni, S.; Bonini, N.; et al . J. Phys.: Condens. Matter 2009, 21, 395502.
65. [65]
  (65) Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
66. [66]
  (66) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
67. [67]
  (67) Huang, B. Phys. Lett. A 2011, 375, 845.
68. [68]
  (68) Wang, J. G.; Lv, Y. A.; Li, X. N.; Dong, M. D. J. Phys. Chem. C 2009, 113, 890.
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