Quantum chemical treatments of metal clusters

Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences

Volumn 368, Issue 1915, 2010, Pages 1245-1263

  Weigend, Florian ^a   Ahlrichs, Reinhart ^a  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

Density functional theory; Genetic algorithms; Metal clusters; Perturbation theory

Indexed keywords

ALKALINE EARTH METALS; APPROXIMATION THEORY; ATOMIC BEAMS; ATOMS; DENSITY FUNCTIONAL THEORY; GENETIC ALGORITHMS; IRIDIUM; ISOMERS; LIGHT METALS; PALLADIUM; PERTURBATION TECHNIQUES; PLATINUM; PLATINUM COMPOUNDS; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; SIMULATED ANNEALING; TIN; TRANSITION METALS;

APRIORI; ATOMIC CLUSTERS; BULK VALUE; EXPERIMENTAL DATA; MAIN-GROUP ELEMENTS; METAL CLUSTER; METALLIC CLUSTERS; MULTI REFERENCE; PERTURBATION THEORY; POTENTIAL SURFACES; QUANTUM CHEMICAL TREATMENT; QUANTUM-CHEMICAL METHODS; SIMULATED ANNEALING TECHNIQUES; WORK FOCUS;

CLUSTERING ALGORITHMS;

EID: 77950259563     PISSN: 1364503X     EISSN: None     Source Type: Journal    
DOI: 10.1098/rsta.2009.0268     Document Type: Article

References (50)

1. n (n = 13-34) clusters. J. Chem. Phys. 130, 064704. (doi:10.1063/1.3075834)
2. Ahlrichs, R. & Elliott, S. D. 1999 Clusters of aluminium, a density functional study. Phys. Chem. Chem. Phys. 1, 13-21. (doi:10.1039/a807713d)
3. 4. Chem. Phys. Lett. 300, 364-368. (doi:10.1016/S0009-2614 (98) 01381-5)
4. Becke, A. D. 1988 Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 138, 3098-3100. (doi:10.1103/PhysRevA. 38.3098)
5. Bonacic-Koutecky, V., Fantucci, P. & Koutecky, J. 1991 Quantum chemistry of small clusters of elements of groups Ia, Ib, and IIa: fundamental concepts, predictions, and interpretation of experiments. Chem. Rev. 191, 1035-1039. (doi:10.1021/cr00005a016)
6. Clemenger, K. 1985 Ellipsoidal shell structure in free-electron metal-clusters. 1Phys. Rev. B 132, 1359-1362. (doi:10.1103/PhysRevB.32.1359)
7. 12: stannaspherene. J. Am. Chem. Soc. 128, 8390-8391. (doi:10.1021/ja062052f)
8. Deaven, D. M. & Ho, K. M. 1995 Molecular geometry optimization with a genetic algorithm. Phys. Rev. Lett. 175, 288-291. (doi:10.1103/PhysRevLett.75. 288)
9. de Heer, W. A., Knight, W. D., Chou, M. Y. & Cohen, M. L. 1987 Electronic shell structure and metal clusters. In Solid state physics, vol. 40 (eds F. Seitz & D. Turnbull), pp. 93-182. New York, NY: Academic Press.
10. n, its anions and cations up to n = 34. A theoretical investigation.
11. Furche, F. & Perdew, J. 2006 The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry. J. Chem. Phys. 1124, 044103. (doi:10.1063/1.2162161)
12. 2 has a quintuple bond. 1Nature 433, 848-851. (doi:10.1038/nature03249)
13. Hartke, B. 1993 Global geometry optimization of clusters using genetic algorithms. J. Phys. Chem. 197, 9973-9976. (doi:10.1021/j100141a013)
14. Johansson, M. P., Lechtken, A., Schooss, D., Kappes, M. M. & Furche, F. 2008 2D-3D transition of gold cluster anions resolved. Phys. Rev. A 77, 053202. (doi:10.1103/PhysRevA.77.053202)
15. n. J. Chem. Phys. 99, 1194-1206. (doi:10.1063/1.465363)
16. Kirkpatrick, S., Gelatt Jr, C. D. & Vecchi, M. P. 1983 Optimization by simulated annealing. Science 220, 671-680. (doi:10.1126/science.220.4598.671)
17. Köhn, A., Weigend, F. & Ahlrichs, R. 2001 Theoretical study on clusters of magnesium. Phys. Chem. Chem. Phys. 3, 711-719. (doi:10.1039/ b007869g)
18. 77 cluster. Inorg. Chem. 40, 4830-4838. (doi:10.1021/ic0104297)
19. n, n = 4-309: a density-functional case study on the scaling of cluster properties. J. Chem. Phys. 115, 2082-2087. (doi:10.1063/1.1383985)
20. n, n = 18, 20, 23 and 25) comprise dimers of stable subunits.
21. Majumder, C., Kumar, V., Mizuseki, H. & Kawazoe, Y. 2001 Small clusters of tin: atomic structures, energetics, and fragmentation behavior. Phys. Rev. B 64, 233405. (doi:10.1103/PhysRevB.64.233405)
22. Martin, T. P. 1996 Shells of atoms. Phys. Rep. 273, 199-241. (doi:10.1016/0370-1573 (95) 00083-6)
23. Martin, T. P., Bergman, T., Göhlich, H. & Lange, T. 1991 Evidence for icosahedral shell structure in large magnesium clusters. Chem. Phys. Lett. 176, 343-347. (doi:10.1016/0009-2614 (91) 90041-7)
24. Martin, T. P., Näher, U. & Schaber, H. 1992 Evidence for octahedral shell structure in aluminum clusters. Chem. Phys. Lett. 199, 470-474. (doi:10.1016/0009-2614 (92) 87029-O)
25. Mednikov, E. G. & Dahl, L. F. 2010 Syntheses, structures and properties of primarily nanosized homo/heterometallic palladium CO/PR3-ligated clusters. Phil. Trans. R. Soc. A 368, 1301-1332. (doi:10.1098/rsta.2009.0272)
26. 4 clusters and comparison with corresponding boron and aluminum clusters. Z. Phys. D-Atoms Mol. Clusters 17, 209-224. (doi:10.1007/BF01437901)
27. Metz, B., Stoll, H. & Dolg, M. 2000 Small-core multiconfiguration- Dirac-Hartree-Fock-adjusted pseudopotentials for post-d main group elements: application to PbH and PbO. J. Chem. Phys. 113, 2563-2569. (doi:10.1063/1. 1305880)
28. Nava, P., Sierka, M. & Ahlrichs, R. 2003 Density functional study of palladium clusters. Phys. Chem. Chem. Phys. 5, 3372-3381. (doi:10.1039/b303347c)
29. Nava, P., Sierka, M. & Ahlrichs, R. 2004 Effects of ligand coverage on properties of palladium clusters. A density functional theory study. Phys. Chem. Chem. Phys. 6, 5338-5346. (doi:10.1039/b413110j)
30. Oger, E., Kelting, R., Weis, P., Lechtken, A., Schooss, D., Crawford, N. R. M., Ahlrichs, R. & Kappes, M. M. 2009 Small tin cluster anions: transition from quasispherical to prolate structures. J. Chem. Phys. 1130, 124305. (doi:10.1063/1.3094320)
31. Perdew, J. P. 1986 Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys. Rev. B 133, 8822-8224. (doi:10.1103/PhysRevB. 33.8822)
32. Pettersson, L. G. M., Bauschlicher Jr, C. W. & Halicioglu, T. 1987 Small Al clusters. II. Structure and binding in Al (n) n = 2-6, 13. J. Chem. Phys. 87, 2205-2213. (doi:10.1063/1.453147)
33. Schäfer, A., Horn, H. & Ahlrichs, R. 1992 Fully optimized contracted Gaussian basis sets for atoms Li to Kr. J. Chem. Phys. 97, 2571-2577. (doi:10.1063/1.463096)
34. Schäfer, S., Assadollahzadeh, B., Mehring, M., Schwerdtfeger, P. & Schäfer, R. 2008 Structure and electric properties of SnN clusters (N = 6-20) from combined electric deflection experiments and quantum theoretical studies. J. Phys. Chem. A 1112, 12312-12319. (doi:10.1021/jp8030754)
35. 55: trapped ion electron diffraction and density functional theory. Nano Lett. 5, 1972-1977. (doi:10.1021/nl0513434)
36. Shvartsburg, A. A. & Jarrold, M. F. 1999 Tin clusters adopt prolate geometries. Phys. Rev. A 60, 1235-1239. (doi:10.1103/PhysRevA.60.1235)
37. Sierka, M., Döbler, J., Sauer, J., Santambrogio, G., Brümmer, M., Wöste, L., Jansen, E., Meijer, G. & Asmis, K. R. 2007 Unexpected structures of aluminum oxide clusters in the gas phase. Angew. Chem. Int. Edn. 46, 3372-3375. (doi:10.1002/anie.200604823)
38. Starace, A. K., Neal, C. M., Cao, B., Jarrold, M. F., Aguado, A. & Lopez, J. M. 2009 Electronic effects on melting: comparison of aluminum cluster anions and cations. J. Chem. Phys. 1131, 044307. (doi:10.1063/1.3157263)
39. Sun, J., Lu, W. C., Li, Z.-S., Wang, C. Z. & Ho, K. M. 2008 Appearance of the bulk motif in Al clusters J. Chem. Phys. 29, 014707. (doi:10.1063/1.2946695)
40. Tao, J., Perdew, J. P., Staroverov, V. N. & Scuseria, G. E. 2003 Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids. Phys. Rev. Lett. 91, 146401. (doi:10.1103/PhysRevLett.91.146401)
41. 30 containing a capped threeshell 145-atom metal-core geometry of pseudo icosahedral symmetry. Angew. Chem. Int. Edn. 39, 4121-4125. (doi:10.1002/1521-3773 (20001117) 39:22<4121::AID-ANIE4121>3.0. CO;2-A)
42. Tran, N. T., Kawano, M. & Dahl, L. 2001 High-nuclearity palladium carbonyl trimethylphosphine clusters containing unprecedented face-condensed icosahedral-based transition-metal core geometries: proposed growth patterns from a centered Pd13 icosahedron. J. Chem. Soc., Dalton Trans. 2001, 2731-2748. (doi:10.1039/b103547a)
43. van Leeuwen, D. A., van Ruitenbeek, J. M., de Jong, L. J., Ceriotti, A., Paccioni, G., Häberlen, O. D. & Rösch, N. 1994 Quenching of magnetic moments by ligand-metal interactions in nanosized magnetic metal clusters. Phys. Rev. Lett. 73, 1432-1436. (doi:10.1103/PhysRevLett.73.1432)
44. 2 organic substances in SI units. J. Phys. Chem. Ref. Data 11 (Suppl. 2), pp. 116, 127, 183, 260.
45. Wales, D. J. & Doye, J. P. K. 1997 Global optimization by basin-hopping and the lowest energy structures of Lennard-Jones clusters containing up to 110 atoms. J. Phys. Chem. A 101, 5111-5116. (doi:10.1021/jp970984n)
46. Wang, B., Molina, L. M., Lopez, M. J., Rubio, A. & Alonso, J. A. 1998 Comparative ab initio studies of small tin and lead clusters. Ann. Phys. Leipz. 7, 107-119.
47. Warren, R. W. & Dunlap, B. I. 1996 Fractional occupation numbers and density functional energy gradients within the linear combination of Gaussian-type orbitals approach. Chem. Phys. Lett. 262, 384-392. (doi:10.1016/0009-2614 (96) 01107-4)
48. Weigend, F. & Ahlrichs, R. 2005 Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy. Phys. Chem. Chem. Phys. 17, 3297-3305. (doi:10.1039/b508541a)
49. Weigend, F., Schrodt, C. & Ahlrichs, R. 2004 Atom distributions in binary atom clusters: a perturbational approach and its validation in a case study. J. Chem. Phys. 121, 10380-10384. (doi:10.1063/1.1811079)
50. Weis, P., Gilb, S., Gerhardt, P. & Kappes, M. M. 2002 A time-of-flight, drift cell, quadrupole apparatus for ion mobility measurements. Int. J. Mass Spectrom. 216, 59-73. (doi:10.1016/S1387-3806 (02) 00554-7)