The European Physical Journal D

, Volume 41, Issue 3, pp 513–517 | Cite as

Structures and magnetic properties of AunTi2 + (n \(\leqslant\) 7) clusters

  • M. X. Chen
  • X. H. Yan
  • S. Wei
Clusters and Nanostructures


Base on the density-functional theory, the structural and magnetic properties of AunTi2 + (\(n\leqslant7\)) clusters are investigated. The two titanium atoms form a dimer in the gold clusters. The second-order energy differences and HOMO-LUMO gap provide a clear explanation of the abundance peaks and odd-even staggering observed recently in photofragmentation experiments. The magnetism of AunTi2 + cluster shows an odd-even effect when n increases from 1 to 4 and drops to zero at n=5 and 7. The local magnetic moment and charge partition of Ti 4s, 3d orbitals are discussed. The peculiar magnetic properties are related to the structures and the hybridization between the Au 5d, 6s states and Ti 3d, 4s states.


75.40.Mg Numerical simulation studies 36.40.Cg Electronic and magnetic properties of clusters 61.46.Bc Clusters 


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  1. W.D. Knight, K. Clemenger, W.A. de Heer, W.A. Saunders, M.Y. Chou, M.L. Cohen, Phys. Rev. Lett. 52, 2141 (1984) CrossRefADSMathSciNetGoogle Scholar
  2. W.A. de Heer, Rev. Mod. Phys. 65, 611 (1993) CrossRefADSGoogle Scholar
  3. M. Vogel, K. Hansen, A. Herlert, L. Schweikhard, Eur. Phys. J. D 16, 73 (2001) CrossRefADSGoogle Scholar
  4. M. Sakurai, K. Watanabe, K. Sumiyama, K. Suzuki, J. Chem. Phys. 111, 235 (1999) CrossRefADSGoogle Scholar
  5. P. Pyykkö, N. Runeberg, Angew. Chem., Int. Ed. 41, 2174 (2002) CrossRefGoogle Scholar
  6. X. Li, B. Kiran, J. Li, H.J. Zhai, L.S. Wang, Angew. Chem., Int. Ed. 41, 4786 (2002) CrossRefGoogle Scholar
  7. Y. Gao, S. Bulusu, X.C. Zeng, J. Am. Chem. Soc. 127, 15680 (2005) CrossRefGoogle Scholar
  8. S. Neukermans, E. Janssens, H. Tanaka, R.E. Silverans, P. Lievens, Phys. Rev. Lett. 90, 033401 (2003) CrossRefADSGoogle Scholar
  9. E. Janssens, S. Neukermans, H.M.T. Nguyen, M.T. Nguyen, P. Lievens, Phys. Rev. Lett. 94, 113401 (2005) CrossRefADSGoogle Scholar
  10. E. Janssens, S. Neukermans, X. Wang, N. Veldeman, R.E. Silverans, P. Lievens, Eur. Phys. J. D 34, 23 (2005) CrossRefADSGoogle Scholar
  11. M.B. Torres, E.M. Fernández, L.C. Balbás, Phys. Rev. B 71, 155412 (2005) CrossRefADSGoogle Scholar
  12. E. Janssens, H. Tanaka, S. Neukermans, R.E. Silverans, P. Lievens, Phys. Rev. B 69, 085402 (2004) CrossRefADSGoogle Scholar
  13. B. Delley, J. Chem. Phys. 92, 508 (1990); DMol3 is a DFT-based package with atomic basis, distributed by Accelrys, Inc. as a part of Materials Studio CrossRefADSGoogle Scholar
  14. J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992) CrossRefADSGoogle Scholar
  15. A.V. Walker, J. Chem. Phys. 122, 094310 (2005) CrossRefADSGoogle Scholar
  16. F. Remacle, E.S. Kryachko, J. Chem. Phys. 122, 044304 (2005) CrossRefGoogle Scholar
  17. S. Gilb, P. Weis, F. Furche, R. Ahlrichs, M.M. Kappes, J. Chem. Phys. 116, 4094 (2002) CrossRefADSGoogle Scholar
  18. S.H. Wei, Z. Zeng, J.Q. You, X.H. Yan, X.G. Gong, J. Chem. Phys. 113, 11127 (2000) CrossRefADSGoogle Scholar
  19. T.K. Ghanty, K.R.S. Chandrakumar, S.K. Ghosh, J. Chem. Phys. 120, 11363 (2005) CrossRefADSGoogle Scholar
  20. Y.-K. Han, J. Chem. Phys. 122, 136101 (2005) CrossRefGoogle Scholar
  21. X. Li, B. Kiran, L.-F. Cui, L.-S. Wang, Phys. Rev. Lett. 95, 25340 (2005) Google Scholar
  22. S.Y. Wang, J.Z. Yu, H. Mizuseki, Q. Sun, C.Y. Wang, Y. Kawazoe, Phys. Rev. B 70, 165413 (2004) CrossRefADSGoogle Scholar
  23. Q. Sun, X.G. Gong, Q.Q. Zheng, D.Y. Sun, G.H. Wang, Phys. Rev. B 54, 10896 (1996) CrossRefADSGoogle Scholar
  24. D.W. Yuan, Yang Wang, Z. Zeng, J. Chem. Phys. 122, 114310 (2005) CrossRefGoogle Scholar
  25. J. Wang, G. Wang, X. Chen, W. Lu, J. Zhao, Phys. Rev. B 66, 014419 (2002) CrossRefADSGoogle Scholar

Copyright information

© EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2006

Authors and Affiliations

  1. 1.Key Laboratory for Advanced Materials and Rhelogical Properties of Ministry of Education, Institute of Modern PhysicsXiangtanChina
  2. 2.College of science, Nanjing University of Aeronautics and AstronauticsJiangsuChina
  3. 3.Department of PhysicsFudan UniversityShanghaiChina

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