Competing pathways for MgO, CaO, SrO, and BaO nanocluster growth
作者： Fathi Bawa , Itai Panas
DOI: 10.1039/B108191H
关键词:
摘要: A comparative structure and stability study is performed on a sequence of (MgO)n, (CaO)n, (SrO)n (BaO)n clusters, 4 ⩽ n ⩽ 12. The B3LYP functional employed to seek preferred cluster growth pathways. Similar stabilities are found for two strategies, one producing rock-salt-like structures, second which employs stacks hexagonal (MO)3 rings. Structures based rings slightly in the case MgO BaO, while CaO SrO rock salt structural analogue prevails. shift isomer order discussed terms packing spheres. small magnitude atomic size difference oxygen corresponding metal atoms implies preference structure. Larger |ΔRA| result ring-based structures.
rsc.org
chalmers.se
harvard.edu
sci-hub.se 参考文章(12)
Sunder Veliah, Ravindra Pandey, Y.S. Li, John M. Newsam, Behnam Vessal, Density functional study of structural and electronic properties of cube-like MgO clusters Chemical Physics Letters. ,vol. 235, pp. 53- 57 ,(1995) , 10.1016/0009-2614(95)00095-L
Itai Panas, Josef Schüle, Per Siegbahn, Ulf Wahlgren, On the cluster convergence of chemisorption energies Chemical Physics Letters. ,vol. 149, pp. 265- 272 ,(1988) , 10.1016/0009-2614(88)85024-3
M. D. Morse, M. E. Geusic, J. R. Heath, R. E. Smalley, Surface reactions of metal clusters. II. Reactivity surveys with D2, N2, and CO Journal of Chemical Physics. ,vol. 83, pp. 2293- 2304 ,(1985) , 10.1063/1.449321
M. E. Geusic, M. D. Morse, R. E. Smalley, Hydrogen chemisorption on transition metal clusters Journal of Chemical Physics. ,vol. 82, pp. 590- 591 ,(1985) , 10.1063/1.448732
Paul J. Ziemann, A. W. Castleman, Stabilities and structures of gas phase MgO clusters The Journal of Chemical Physics. ,vol. 94, pp. 718- 728 ,(1991) , 10.1063/1.460340
Paul J. Ziemann, A. W. Castleman, Mass-spectrometric study of the formation, evaporation, and structural properties of doubly charged MgO clusters Physical Review B. ,vol. 44, pp. 6488- 6499 ,(1991) , 10.1103/PHYSREVB.44.6488
Chengteh Lee, Weitao Yang, Robert G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Physical Review B. ,vol. 37, pp. 785- 789 ,(1988) , 10.1103/PHYSREVB.37.785
Thierry Leininger, Andreas Nicklass, Hermann Stoll, Michael Dolg, Peter Schwerdtfeger, The accuracy of the pseudopotential approximation. II. A comparison of various core sizes for indium pseudopotentials in calculations for spectroscopic constants of InH, InF, and InCl Journal of Chemical Physics. ,vol. 105, pp. 1052- 1059 ,(1996) , 10.1063/1.471950
S. H. Vosko, L. Wilk, M. Nusair, Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis Canadian Journal of Physics. ,vol. 58, pp. 1200- 1211 ,(1980) , 10.1139/P80-159
M.-J. Malliavin, C. Coudray, Ab initio calculations on (MgO)n, (CaO)n, and (NaCl)n clusters (n=1–6) Journal of Chemical Physics. ,vol. 106, pp. 2323- 2330 ,(1997) , 10.1063/1.474110