Density functional investigation on the structures and properties of Li atom doped Au20 cluster

Molecular Physics

Volumn 111, Issue 6, 2013, Pages 725-734

  Mondal, Krishnakanta ^a   Ghanty, Tapan K ^b   Banerjee, Arup ^a   Chakrabarti, Aparna ^a   Kamal, C ^a  

^a RAJA RAMANNA CENTRE FOR ADVANCED TECHNOLOGY   (India)

^b BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

binding energy; DFT; gold clusters; HOMO LUMO gap; lithium doping

Indexed keywords

CLUSTER-ASSEMBLED MATERIALS; DFT; GOLD CLUSTERS; HOMO-LUMO GAPS; LITHIUM DOPING; RELATIVISTIC DENSITY FUNCTIONAL THEORY; STRUCTURES AND PROPERTIES; ZEROTH-ORDER REGULAR APPROXIMATIONS;

ATOMS; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; DOPING (ADDITIVES); GOLD COMPOUNDS; IONIZATION POTENTIAL; SURFACES; VIBRATION ANALYSIS;

LITHIUM;

EID: 84877659652     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.742583     Document Type: Article

References (48)

1. Heiz, U, and, Landman, U editors. 2007. Nanocatalysis, Berlin: Springer-Verlag.
2. Sanchez, A, Abbet, S, Heiz, U, Schneider, WD, Häkkinen, H, Barnett, RN, and, Landman, U. 1999. J. Phys. Chem. A, 103: 9573
3. Yoon, B, Häkkinen, H, Landman, U, Wörz, AS, Antonietti, JM, Abbet, S, Judai, K, and, Heiz, U. 2005. Science, 307: 403
4. Yoon, B, Koskinen, P, Huber, B, Kostko, O, van Issendorff, B, Häkkinen, H, Moseler, M, and, Landman, U. 2007. ChemPhysChem, 8: 157
5. Heiz, U, and, Schneider, WD. 2000. J. Phys. D, 33: R85
6. Molina, LM, and, Hammer, B. 2005. J. Catal., 233: 399
7. Haruta, M. 1997. Catal. Today, 36: 153
8. Pyykkö, P, and, Runeberg, N. 2002. Angew. Chem. Int. Ed., 41: 2174
9. Shaw, CF III. 1999. Chem. Rev., 99: 2589
10. Wu, D, Zhang, ZD, Liu, PX, Zhang, LA, and, Fan, FY. 2011. Curr. Nanosci., 7: 110
11. Huang, X, El-Sayed, HI, Quian, W, and, Ei-Sayed, MA. 2005. J. Am. Chem. Soc., 128: 2115
12. Li, J, Li, X, Zhai, H, and, Wang, LS. 2003. Science, 299: 864
13. Wang, XB, Ding, CF, and, Wang, LS. 1999. J. Chem. Phys., 110: 8217
14. Kryachko, ES, and, Remacle, F. 2007. Int. J. Quantum Chem., 107: 2922
15. Gruene, P, Rayner, DM, van der Meer, AFG, Lyon, JT, Meijer, G, and, Fielicke, A. 2008. Science, 321: 674
16. Wu, K, Li, J, and, Lin, C. 2004. Chemical Phys. Lett., 388: 353
17. Aikens, CM, and, Schartz, GC. 2006. J. Phys. Chem. A, 110: 13317
18. Deka, A, and, Deka, RC. 2012. Appl. Nanosci., 2: 359
19. Ghanty, TK, Banerjee, A, and, Chakrabarti, A. 2010. J. Phys. Chem. C, 114: 20
20. Cheng, L, Xiao-Yu, K, Zhi-Wen, L, Ai-Jie, M, and, Yan-Ming, M. 2011. J. Phys. Chem. A, 115: 9273
21. Zhang, M, Zhang, H, Zhao, L, Li, Y, and, Luo, Y. 2012. J. Phys. Chem. A, 116: 1493
22. Wang, SJ, Kung, XY, Lu, C, Li, YF, and, Zhao, YR. 2011. Phys. Chem. Chem. Phys., 13: 10119
23. Rajesh, C, and, Majumder, C. 2009. J. Chem. Phys., 130: 234309
24. Hu, YF, Jiang, G, and, Meng, DQ. 2012. Mol. Phys., 110: 1505
25. Yang, A, Fa, W, and, Dong, J. 2010. J. Phys. Chem. A, 114: 4031
26. Jayasekharan, T, and, Ghanty, TK. 2010. J. Phys. Chem. C, 114: 8787
27. Ghanty, TK, Chandrakumar, KRS, and, Ghosh, SK. 2004. J. Chem. Phys., 120: 11363
28. Yuan, DW, Wang, Y, and, Zeng, Z. 2005. J. Chem. Phys., 122: 114310
29. Zhang, XD, and, Gao, ML. 2010. J. Nanosci. Nanotechnol., 10: 7192
30. Zhang, XD, Gao, ML, Wu, D, Liu, PX, Sun, YM, Zhang, LA, She, Y, Liu, QF, and, Fan, FY. 2011. Int. J. Mol. Sci., 12: 2972
31. Li, X, Kiran, B, Cui, LF, and, Wang, LS. 2005. Phy. Rev. Lett., 95: 253401
32. Banerjee, A, Ghanty, TK, Chakrabarti, A, and, Kamal, C. 2012. J. Phys. Chem. C, 116: 193
33. Gao, Y, Bulusu, S, and, Zeng, XC. 2005. J. Am. Chem. Soc., 127: 15680
34. Zhang, F, and, Fa, W. 2012. Phys. Lett. A, 376: 1612
35. ADF2008.01, SCM. Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands; http://www.scm.com
36. Lenthe, E van, Baerends, EJ, and, Snijders, JG. 1993. J. Chem. Phys., 99: 4597.
37. J. Chem. Phys. 101, 9783 (1994)
38. Perdew, JP, and, Wang, Y. 1992. Phys. Rev. B, 45: 13244
39. Broyden, CG, and, Inst., J. 1970. Math. Appl., 6: 76.
40. R. Fletcher, Comput. J. 13, 317 (1970)
41. D. Golfrab, Math. Comput. 24, 23 (1970)
42. D.F. Shanno, Math. Comput. 24, 647 (1970)
43. Person, WB, and, Zerbi, G. 1982. Vibrational Intensities in Infrared and Raman Spectroscopy, Amsterdam: Elsevier.
44. Overend, AJ. 1963. Infrared Spectroscopy and Molecular Structures, Edited by: Davis, MN. Amsterdam: Elsevier.
45. Herzberg, G. 1986. Infrared and Raman Spectra of Polyatomic Molecules, New York: Van Nostrand.
46. Fan, L, and, Ziegler, T. 1992. J. Chem. Phys., 96: 9005
47. Solovyov, I, Solovyov, A, and, Greiner, W. 2002. Phys. Rev. A, 65: 053203
48. Jmol: The modes of vibrations of the cluster are visualized using Jmol which is an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/