Magnetic properties in transition-metal-doped gold clusters: M@Au 6 (M=Ti,V,Cr)

Physical Review Letters

Volumn 95, Issue 25, 2005, Pages

  Li, Xi ^a   Kiran, Boggavarapu ^a   Cui, Li Feng ^a   Wang, Lai Sheng ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

AU CLUSTERS; IMPURITY ATOMS;

DOPING (ADDITIVES); MAGNETIC MOMENTS; MAGNETIC PROPERTIES; PHOTOELECTRON SPECTROSCOPY; TRANSITION METALS;

GOLD;

EID: 29144500467     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.95.253401     Document Type: Article

References (34)

1. J.B. Staunton, Rep. Prog. Phys. 57, 1289 (1994). RPPHAG 0034-4885 10.1088/0034-4885/57/12/002
2. D. Bagayoko, P. Blaha, and J. Callaway, Phys. Rev. B PRBMDO 0163-1829 34, 3572 (1986). 10.1103/PhysRevB.34.3572
3. D. Guenzburger and D.E. Ellis, Phys. Rev. Lett. 67, 3832 (1991). PRLTAO 0031-9007 10.1103/PhysRevLett.67.3832
4. N. Papanikolaou, N. Stefanou, R. Zeller, and P.H. Dederichs, Phys. Rev. Lett. 71, 629 (1993). PRLTAO 0031-9007 10.1103/PhysRevLett.71.629
5. F. Liu, S.N. Khanna, and P. Jena, Phys. Rev. B PRBMDO 0163-1829 43, 8179 (1991). 10.1103/PhysRevB.43.8179
6. I.M.L. Billas, A. Chatelain, and W.A. de Heer, Science 265, 1682 (1994). SCIEAS 0036-8075
7. S.E. Apsel, J.W. Emmert, J. Deng, and L.A. Bloomfield, Phys. Rev. Lett. 76, 1441 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.76.1441
8. G.M. Pastor, R. Hirsch, and B. Muhlschlegel, Phys. Rev. Lett. 72, 3879 (1994). PRLTAO 0031-9007 10.1103/PhysRevLett.72.3879
9. M.B. Knickelbein, Phys. Rev. Lett. 86, 5255 (2001). PRLTAO 0031-9007 10.1103/PhysRevLett.86.5255
10. Q. Sun, X.G. Gong, Q.Q. Zheng, D.Y. Sun, and G.H. Wang, Phys. Rev. B PRBMDO 0163-1829 54, 10896 (1996). 10.1103/PhysRevB.54.10896
11. Q. Sun, Q. Wang, J.Z. Yu, Z.Q. Li, J.T. Wang, and Y. Kawazoe, J. Phys. I 7, 1233 (1997). JPGCE8 1155-4304 10.1051/jp1:1997120
12. M. Haruta, Catal Today CATTEA 0920-5861 36, 153 (1997). 10.1016/S0920-5861(96)00208-8
13. P. Schwerdtfeger, Angew. Chem., Int. Ed. 42, 1892 (2003). ACIEF5 1433-7851 10.1002/anie.200201610
14. H. Häkkinen, M. Moseler, and U. Landman, Phys. Rev. Lett. 89, 033401 (2002). PRLTAO 0031-9007 10.1103/PhysRevLett.89.033401
15. F. Furche, R. Ahlrichs, P. Weis, C. Jacob, S. Gilb, T. Bierweiler, and M. Kappes, J. Chem. Phys. 117, 6982 (2002). JCPSA6 0021-9606 10.1063/1.1507582
16. H. Häkkinen, B. Yoon, U. Landman, X. Li, H.J. Zhai, and L.S. Wang, J. Phys. Chem. A 107, 6168 (2003). JPCAFH 1089-5639 10.1021/jp035437i
17. J. Li, X. Li, H.J. Zhai, and L.S. Wang, Science 299, 864 (2003). SCIEAS 0036-8075 10.1126/science.1079879
18. M.S. Chen and D.W. Goodman, Science 306, 252 (2004). SCIEAS 0036-8075 10.1126/science.1102420
19. P. Pyykkö and N. Runeberg, Angew. Chem., Int. Ed. ACIEF5 1433-7851 41, 2174 (2002). 10.1002/1521-3773(20020617)41:12<2174::AID- ANIE2174>3.0.CO;2-8
20. X. Li, B. Kiran, J. Li, H.J. Zhai, and L.S. Wang, Angew. Chem., Int. Ed. ACIEF5 1433-7851 41, 4786 (2002). 10.1002/anie.200290048
21. K. Koyasu, M. Mitsui, A. Nakajima, and K. Kaya, Chem. Phys. Lett. 358, 224 (2002). CHPLBC 0009-2614 10.1016/S0009-2614(02)00562-6
22. H. Häkkinen, S. Abbet, A. Sanchez, U. Heiz, and U. Landman, Angew. Chem., Int. Ed. ACIEF5 1433-7851 42, 1297 (2003). 10.1002/anie.200390334
23. H. Tanaka, S. Neukermans, E. Janssens, R.E. Silverans, and P. Lievens, J. Am. Chem. Soc. 125, 2862 (2003). JACSAT 0002-7863 10.1021/ja029157c
24. S. Neukermans, E. Janssens, H. Tanaka, R.E. Silverans, and P. Lievens, Phys. Rev. Lett. 90, 033401 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.90. 033401
25. E. Janssens, H. Tanaka, S. Neukermans, R.E. Silverans, and P. Lievens, Phys. Rev. B PRBMDO 0163-1829 69, 085402 (2004). 10.1103/PhysRevB.69.085402
26. S.Y. Wang, J.Z. Yu, H. Mizuseki, Q. Sun, C.Y. Wang, and Y. Kawazoe, Phys. Rev. B PRBMDO 0163-1829 70, 165413 (2004). 10.1103/PhysRevB.70.165413
27. M.B. Torres, E.M. Fernandez, and L.C. Balbas, Phys. Rev. B PRBMDO 0163-1829 71, 155412 (2005). 10.1103/PhysRevB.71.155412
28. L.S. Wang, H.S. Cheng, and J. Fan, J. Chem. Phys. 102, 9480 (1995). JCPSA6 0021-9606 10.1063/1.468817
29. [J.P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 45, 13244 (1992)]. 10.1103/PhysRevB.45.13244
30. For all atoms energy adjusted Stuttgart effective core potentials were used in order to take into account relativistic effects [D. Andrae, U. Haussermann, M. Dolg, H. Stoll, and H. Preuss, Theor. Chim. Acta TCHAAM 0040-5744 77, 123 (1990)]. 10.1007/BF01114537
31. The number of valance electrons for Ti is 12, 13 for V, 14 for Cr, and 19 for Au. The 6s5p3d valance basis set with one "f-type" polarization function was used for Ti, V, and Cr and two "f" functions (exponents 0.20, 1.19) were used for the Au atoms. The vertical detachment energies were calculated using delta-SCF procedures. All calculations were done with the Gaussian 03 program. All the structures reported here have positive vibrational frequencies towards the nuclear displacements and therefore corresponds to the potential energy minima.
32. L. Gagliardi, J. Am. Chem. Soc. 125, 7504 (2003). JACSAT 0002-7863 10.1021/ja035385a
33. L.S. Wang, J.M. Alford, Y. Chai, M. Diener, G.E. Scuseria, and R.E. Smalley, Chem. Phys. Lett. 207, 354 (1993). CHPLBC 0009-2614 10.1016/0009-2614(93)89013-8
34. M. Saunders, H.A. Jimenez-Vazquez, R.J. Cross, and R.J. Poreda, Science 259, 1428 (1993). SCIEAS 0036-8075