On the stability of "non-magic" endohedrally doped Si clusters: A first-principles sampling study of MSi16+ (M = Ti,V,Cr)

Journal of Chemical Physics

Volumn 134, Issue 24, 2011, Pages

  Palagin, Dennis ^a   Gramzow, Matthias ^b   Reuter, Karsten ^a,b  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADAPTIVE CAPABILITIES; BASIN HOPPING; CAGE GEOMETRY; CLUSTER-ASSEMBLED MATERIALS; DOPANT ATOMS; ELECTRONIC SHELLS; ENDOHEDRALS; FIRST-PRINCIPLES; GLOBAL GEOMETRY OPTIMIZATION; METAL ATOMS; SHELL CLOSURES; SI CLUSTERS; SPHERICAL POTENTIALS; THREE SYSTEMS;

CHARGE TRANSFER; CHROMIUM; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GEOMETRY; ION EXCHANGE; SILICON;

CRYSTAL ATOMIC STRUCTURE;

EID: 79960197523     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3604565     Document Type: Article

References (35)

1. K. Jackson and B. Nellermoe, Chem. Phys. Lett. 254, 249 (1996). 10.1016/0009-2614(96)00315-6
2. Q. Sun, Q. Wang, T. M. Briere, V. Kumar, Y. Kawazoe, and P. Jena, Phys. Rev. B 65, 235417 (2002). 10.1103/PhysRevB.65.235417
3. H. Hiura, T. Miyazaki, and T. Kanayama, Phys. Rev. Lett. 86, 1733 (2001). 10.1103/PhysRevLett.86.1733
4. V. Kumar and Y. Kawazoe, Phys. Rev. Lett. 87, 045503 (2001). 10.1103/PhysRevLett.87.045503
5. V. Kumar and Y. Kawazoe, Phys. Rev. B 65, 073404 (2002). 10.1103/PhysRevB.65.073404
6. M. F. Jarrold and E. C. Honea, J. Phys. Chem. 95, 9181 (1991). 10.1021/j100176a028
7. K.-M. Ho, A. A. Shvartsburg, B. Pan, Z.-Y. Lu, C.-Z. Wang, J. G. Wacker, J. L. Fye, and M. F. Jarrold, Nature (London) 392, 582 (1998). 10.1038/33369 (Pubitemid 28207710)
8. K. A. Jackson, M. Horoi, I. Chaudhuri, T. Frauenheim, and A. A. Shvartsburg, Phys. Rev. Lett. 93, 013401 (2004). 10.1103/PhysRevLett.93.013401
9. J. Bai, L.-F. Cui, J. Wang, S. Yoo, X. Li, J. Jellinek, C. Koehler, T. Frauenheim, L.-S. Wang, and X. Zeng, J. Phys. Chem. A 110, 908 (2006). 10.1021/jp055874s
10. V. Kumar, Comput. Mater. Sci. 36, 1 (2006). 10.1016/j.commatsci.2005.06. 004
11. J. Ulises Reveles and S. N. Khanna, Phys. Rev. B 72, 165413 (2005). 10.1103/PhysRevB.72.165413 (Pubitemid 43022102)
12. J. Ulises Reveles and S. N. Khanna, Phys. Rev. B 74, 035435 (2006). 10.1103/PhysRevB.74.035435 (Pubitemid 44141408)
13. M. B. Torres, E. M. Fernandez, and L. C. Balbs, Phys. Rev. B 75, 205425 (2007); 10.1103/PhysRevB.75.205425
14. M. B. Torres, E. M. Fernandez, and L. C. Balbas, J. Phys. Chem. C 115, 335 (2011). 10.1021/jp1066742
15. T. Rachi, K. Tanigaki, R. Kumashiro, J. Winter, and H. Kuzmany, Chem. Phys. Lett. 409, 48 (2005). 10.1016/j.cplett.2005.04.076 (Pubitemid 40762499)
16. K. A. Jackson, E. Kaxiras, and M. R. Pederson, J. Phys. Chem. 98, 7805 (1994). 10.1021/j100083a010
17. F. C. Frank and J. S. Kasper, Acta Crystallogr. 11, 184 (1958). 10.1107/S0365110X58000487
18. F. C. Frank and J. S. Kasper, Acta Crystallogr. 12, 483 (1959). 10.1107/S0365110X59001499
19. K. Koyasu, M. Akutsu, M. Mitsui, and A. Nakajima, J. Am. Chem. Soc. 127, 4998 (2005). 10.1021/ja045380t (Pubitemid 40523441)
20. K. Koyasu, J. Atobe, M. Akutsu, M. Mitsui, and A. Nakajima, J. Phys. Chem. A 111, 42 (2007). 10.1021/jp066757f (Pubitemid 46296710)
21. J. T. Lau, K. Hirsch, Ph. Klar, A. Langenberg, F. Lofink, R. Richter, J. Rittmann, M. Vogel, V. Zamudio-Bayer, T. Mller, and B. v. Issendorff, Phys. Rev. A 79, 053201 (2009). 10.1103/PhysRevA.79.053201
22. V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler, Comput. Phys. Commun. 180, 2175 (2009). 10.1016/j.cpc.2009.06.022
23. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1997). 10.1103/PhysRevLett.77.3865
24. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 10.1139/p80-159
25. C. Adamo and V. Barone. J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
26. G. Frenking, I. Antes, M. Bohme, S. Dapprich, A. W. Ehlers, V. Jonas, A. Neuhaus, M. Otto, R. Stegmann, A. Veldkamp, and S. F. Vyboishchikov, in Reviews in Computational Chemistry, edited by, K. B. Lipkowitz, and, D. B. Boyd, (VCH, New York, 1996), pp. 63-144.
27. T. R. Cundari, B. T. Benson, M. L. Lutz, and S. O. Sommerer, in Reviews in Computational Chemistry, edited by, K. B. Lipkowitz, and, D. B. Boyd, (VCH, New York, 1996), pp. 145202.
28. C. S. Garoufalis, A. D. Zdetsis, and S. Grimme, Phys. Rev. Lett. 87, 276402 (2001). 10.1103/PhysRevLett.87.276402
29. W. K. Press, S. A. Teukolsky, W. T. Vetterlin, and B. T. Flannery, Numerical Recipes, 3rd ed. (Cambridge University Press, Cambridge, England, 2007).
30. D. J. Wales and J. P. K. Doye, J. Phys. Chem. A 101, 5111 (1997). 10.1063/1.473994
31. D. J. Wales, J. P. K. Doye, M. A. Miller, P. N. Mortenson and T. R. Walsh, Adv. Chem. Phys. 115, 1 (2000). 10.1002/SERIES2007
32. R. Gehrke and K. Reuter, Phys. Rev. B 79, 085412 (2009). 10.1103/PhysRevB.79.085412
33. J. J. Thomson, Philos. Mag. 6, 237 (1904).
34. See supplementary material at http://dx.doi.org/10.1063/1.3604565 E-JCPSA6-134-030125 for detailed information about the structures of identified lowest-lying isomers.
35. A. Willand, M. Gramzow, S. A. Ghasemi, L. Genovese, Th. Deutsch, K. Reuter, and S. Goedecker, Phys. Rev. B 81, 201405(R) (2010). 10.1103/PhysRevB.81.201405