Shellwise Mackay transformation in iron nanoclusters

Physical Review Letters

Volumn 99, Issue 8, 2007, Pages

  Rollmann, Georg ^a   Gruner, Markus E ^a   Hucht, Alfred ^a   Meyer, Ralf ^a   Entel, Peter ^a   Tiago, Murilo L ^b   Chelikowsky, James R ^b  

^a UNIVERSITY OF DUISBURG ESSEN   (Germany)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; DENSITY FUNCTIONAL THEORY; GROUND STATE; IRON; ISOMERS; MAGNETISM; THERMAL ENERGY;

BODY-CENTERED CUBIC ISOMERS; CUBOCTAHEDRAL GEOMETRY; ICOSAHEDRAL SURFACE; SHELLWISE MACKAY TRANSFORMATION;

NANOCLUSTERS;

IRON;

CHEMICAL STRUCTURE; CONFORMATION;

IRON; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE;

EID: 34548285828     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.99.083402     Document Type: Article

References (24)

1. I.M.L. Billas, Phys. Rev. Lett. 71, 4067 (1993). PRLTAO 0031-9007 10.1103/PhysRevLett.71.4067
2. I.M.L. Billas, J.A. Becker, and W.A. de Heer, Science 265, 1682 (1994). SCIEAS 0036-8075 10.1126/science.265.5179.1682
3. S. Sun, Science 287, 1989 (2000). SCIEAS 0036-8075 10.1126/science.287. 5460.1989
4. M. Pellarin, Chem. Phys. Lett. 217, 349 (1994). CHPLBC 0009-2614 10.1016/0009-2614(93)E1474-U
5. M. Sakurai, J. Chem. Phys. 111, 235 (1999). JCPSA6 0021-9606 10.1063/1.479268
6. T. Vystavel, Appl. Phys. Lett. 82, 197 (2003). APPLAB 0003-6951 10.1063/1.1536716
7. M. Baletto and R. Ferrando, Rev. Mod. Phys. 77, 371 (2005). RMPHAT 0034-6861 10.1103/RevModPhys.77.371
8. C. Barreteau, Eur. Phys. J. D 11, 395 (2000). EPJDF6 1434-6060 10.1007/s100530070068
9. M. Tiago, Phys. Rev. Lett. 97, 147201 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.97.147201
10. E.C. Bain, Trans. Am. Inst. Min. Metall. Pet. Eng. TAIMAF 0096-4778 70, 25 (1924).
11. A.L. Mackay, Acta Crystallogr. ACCRA9 0365-110X 15, 916 (1962). 10.1107/S0365110X6200239X
12. P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 136, B864 (1964). 10.1103/PhysRev.136.B864
13. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 54, 11169 (1996). 10.1103/PhysRevB.54.11169
14. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 59, 1758 (1999). 10.1103/PhysRevB.59.1758
15. J.P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 54, 16533 (1996). 10.1103/PhysRevB.54.16533
16. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
17. P.E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 50, 17953 (1994). 10.1103/PhysRevB.50.17953
18. H.C. Herper, E. Hoffmann, and P. Entel, Phys. Rev. B PRBMDO 0163-1829 60, 3839 (1999). 10.1103/PhysRevB.60.3839
19. P. Bobadova-Parvanova, Phys. Rev. B PRBMDO 0163-1829 66, 195402 (2002). 10.1103/PhysRevB.66.195402
20. R.F. Sabiryanov, S.K. Bose, and O.N. Mryasov, Phys. Rev. B PRBMDO 0163-1829 51, 8958 (1995). 10.1103/PhysRevB.51.8958
21. V.I. Anisimov, J. Zaanen, and O.K. Andersen, Phys. Rev. B PRBMDO 0163-1829 44, 943 (1991). 10.1103/PhysRevB.44.943
22. H. Jónsson and H.C. Andersen, Phys. Rev. Lett. 60, 2295 (1988). PRLTAO 0031-9007 10.1103/PhysRevLett.60.2295
23. D. Faken and H. Jónsson, Comput. Mater. Sci. CMMSEM 0927-0256 2, 279 (1994). 10.1016/0927-0256(94)90109-0
24. R. Meyer and P. Entel, Phys. Rev. B PRBMDO 0163-1829 57, 5140 (1998). 10.1103/PhysRevB.57.5140