Structural determination of (Al 2O 3) n (n=1-7) clusters based on density functional calculation

Computational and Theoretical Chemistry

Volumn 996, Issue , 2012, Pages 125-131

  Li, Rong ^a   Cheng, Longjiu ^a  

^a ANHUI UNIVERSITY   (China)

Author keywords

Alumina clusters; Density functional theory; Gas phase clusters; Genetic algorithm; Global optimization

Indexed keywords

EID: 84865438072     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.07.027     Document Type: Article

References (35)

1. n and Al3On- (n=1-3) clusters: structures, photoelectron spectra, harmonic vibrational frequencies, and atomic charges. J. Phys. Chem. A 2002, 106:10630-10635.
2. Turco R.P., Toon O.B., Whitten R.C., Cicerone R.J. Space shuttle ice nuclei. Nature 1982, 298:830-832.
3. Magg N., Giorgi J.B., Schroeder T., Baumer M., Freund H.-J. Model catalyst studies on vanadia particles deposited onto a thin-film alumina support. 1. Structural characterization. J. Phys. Chem. B 2002, 106:8756-8761.
4. 3(0001). Inorg. Chem. 2000, 39:5232-5237.
5. Fernandez E.M., Eglitis R., Borstel G., Balbas L.C. Adsorption and dissociation of water on relaxed alumina clusters: a first principles study. Phys. Status Solidi B 2005, 242:807-809.
6. Gianotto A.K., Rawlinson J.W., Cossel K.C., Olson J.E., Appelhans A.D., Groenewold G.S. Hydration of alumina cluster anions in the gas phase. J. Am. Chem. Soc. 2004, 126:8275-8283.
7. Sawilowsky E.F., Meroueh O., Schlegel H.B., Hase W.L. Structures, energies, and electrostatics for methane complexed with alumina clusters. J. Phys. Chem. A 2000, 104:4920-4927.
8. Wittbrodt J.M., Hase W.L., Schlegel H.B. Ab initio study of the interaction of water with cluster models of the aluminum terminated (0001) α-aluminum oxide surface. J. Phys. Chem. B 1998, 102:6539-6548.
9. Sierka M., Dobler J., Sauer J., Santambrogio G., Brummer M., Woste L., Janssens E., Meijer G., Asmis K.R. Unexpected structures of aluminum oxide clusters in the gas phase. Angew. Chem. Int. Ed. 2007, 46:3372-3375.
10. van Heijnsbergen D., Demyk K., Duncan M.A., Meijer G., von Helden G. Structure determination of gas phase aluminum oxide clusters. Phys. Chem. Chem. Phys. 2003, 5:2515-2519.
11. y (x, y=1-4) clusters and their thermodynamic properties. Eur. Phys. J. D. 2005, 32:329-337.
12. Zhong M.-M., Kuanga X.-Y., Wanga H.-Q., Li H.-F., Zhao Y.-R. Density functional study of the structural and electronic properties of tetra-aluminum oxide Al4Onλ (3≤n≤8, λ=0, -1) clusters. Mol. Phys. 2011, 109:603-612.
13. - anion cluster: electron localization-delocalization isomerism. Chem. Phys. Chem. 2009, 10:2410-2413.
14. 4 and AlO4-Chem. Phys. Lett. 2009, 481:169-172.
15. 2 adsorption properties. Inorg. Chem. 2008, 47:2274-2279.
16. n nanoclusters; n=1-5, X=B, Al, Ga, In and Tl. Proc. R. Soc. A 2011, 467:2020-2042.
17. n clusters with n=1-10 from first principles calculations. J. Phys. Chem. C 2011, 115:18111-18121.
18. Hartke B. Global geometry optimization of clusters using genetic algorithms. J. Phys. Chem. 1993, 97:9973-9976.
19. Deaven D.M., Ho K.M. Molecular geometry optimization with a genetic algorithm. Phys. Rev. Lett. 1995, 75:288-291.
20. Roberts C., Johnston R.L. Investigation of the structures of MgO clusters using a genetic algorithm. Phys. Chem. Chem. Phys. 2001, 3:5024-5034.
21. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G.Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09, revision B.01; Gaussian, Inc., Wallingford CT 2009.
22. Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98:5648-5652.
23. Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 37:785-789.
24. Miehlich B., Savin A., Stoll H., Preuss H. Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr. Phys. Rev. Lett. 1989, 157:200-206.
25. Cheng L.J., Cai W.S., Shao X.G. A connectivity table for cluster similarity checking in the evolutionary optimization method. Chem. Phys. Lett. 2004, 389:309-314.
26. Tao J., Perdew J.P., Staroverov V.N., Scuseria G.E. Climbing the density functional ladder: nonempirical meta-generalized generalized gradient approximation designed for molecules and solids. Phys. Rev. Lett. 2003, 91:146401.
27. Adamo C., Barone V. Toward reliable density functional methods without adjustable parameters: the PBE0 model. J. Chem. Phys. 1999, 110:6158-6170.
28. Becke A.D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 1988, 38:3098-3100.
29. Perdew J.P. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys. Rev. B 1986, 33:8822-8824.
30. Zhao Y., Truhlar D.G. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions. J. Chem. Phys. 2006, 125:194101.
31. Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Erratum: atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 1993, 48:4978.
32. 2 and FeO2-Chem. Phys. Lett. 1997, 274:567-575.
33. 3 molecule. Eur. Phys. J. D 1998, 2:57-62.
34. n clusters. J. Chem. Phys. 2009, 130:014303.
35. Schleyer P.v.R., Maerker C., Dransfeld A., Jiao H., Hommes N.J.R.v.E. Nucleus-independent chemical shifts: a simple and efficient aromaticity probe. J. Am. Chem. Soc. 1996, 118:6317-6318.