Access the full text.
Sign up today, get DeepDyve free for 14 days.
Loading next page...
/lp/springer_journal/a-density-functional-study-on-the-aggregation-of-alumina-clusters-NA0jONsB3m
References (23)
-
M. Zhong, X. Kuang, Huai-Qian Wang, Hui-Fang Li, Ya-Ru Zhao (2011)
Density functional study of the structural and electronic properties of tetra-aluminum oxide (3 ≤ n ≤ 8, λ = 0, −1) clustersMolecular Physics, 109
-
Ying, Benziger, Gleiter (1993)
Photoacoustic infrared spectroscopy of nanoclusters Al2O3 clusters and cluster-assembled solids.Physical review. B, Condensed matter, 48 3
-
S. Woodley (2011)
Atomistic and electronic structure of (X2O3)n nanoclusters; n=1–5, X=B, Al, Ga, In and TlProceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 467
-
Rong Li, Longjiu Cheng (2012)
Structural determination of (Al2O3)n (n = 1-7) clusters based on density functional calculationComputational and Theoretical Chemistry, 996
-
P. Vekilov (2005)
Two-step mechanism for the nucleation of crystals from solutionJournal of Crystal Growth, 275
-
M. Sierka, J. Döbler, J. Sauer, G. Santambrogio, M. Bruemmer, L. Wöste, E. Janssens, G. Meijer, K. Asmis (2007)
Unexpected structures of aluminum oxide clusters in the gas phase.Angewandte Chemie, 46 18
-
A. Rahane, M. Deshpande, Vijay Kumar (2011)
Structural and Electronic Properties of (Al2O3)n Clusters with n = 1–10 from First Principles CalculationsJournal of Physical Chemistry C, 115
-
A. Reber, S. Khanna, P. Roach, W. Woodward, A. Castleman (2007)
Spin accommodation and reactivity of aluminum based clusters with O2.Journal of the American Chemical Society, 129 51
-
J. Reveles, S. Khanna, P. Roach, A. Castleman (2006)
Multiple valence superatomsProceedings of the National Academy of Sciences, 103
-
O. Galkin, P. Vekilov (2001)
Nucleation of Protein Crystals: Critical Nuclei, Phase Behavior, and Control PathwaysJournal of Crystal Growth, 232
-
P. Vekilov (2010)
The two-step mechanism of nucleation of crystals in solution.Nanoscale, 2 11
-
P. Roach, W. Woodward, A. Castleman, A. Reber, S. Khanna (2009)
Complementary Active Sites Cause Size-Selective Reactivity of Aluminum Cluster Anions with WaterScience, 323
-
P. Roach, A. Reber, W. Woodward, S. Khanna, A. Castleman (2007)
Al4H7− is a resilient building block for aluminum hydrogen cluster materialsProceedings of the National Academy of Sciences, 104
-
Jiao-Nan Sun, Wencai Lu, Wei Zhang, Li-zhen Zhao, Zesheng Li, Chia-Chung Sun (2008)
Theoretical study on (Al2O3)n (n = 1-10 and 30) fullerenes and H2 adsorption properties.Inorganic chemistry, 47 7
-
J. Perdew, K. Burke, M. Ernzerhof (1996)
Generalized Gradient Approximation Made Simple.Physical review letters, 77 18
-
Guocheng Wang, Guocheng Wang, Qi Wang, S. Li, X. Ai, C. Fan (2014)
Evidence of Multi-step Nucleation Leading to Various Crystallization Pathways from an Fe-O-Al MeltScientific Reports, 4
-
G. Meloni, Michael Ferguson, D. Neumark (2003)
Negative ion photodetachment spectroscopy of the Al3O2, Al3O3, Al4Ox, Al5Ox(x = 3–5), Al6O5, and Al7O5 clustersPhysical Chemistry Chemical Physics, 5
-
(2007)
Cambridge, 3nd edn -
M. Sierka, J. Döbler, J. Sauer, Hua‐Jin Zhai, Lai‐Sheng Wang (2009)
The [(AL2O3)2]- anion cluster: electron localization-delocalization isomerism.Chemphyschem : a European journal of chemical physics and physical chemistry, 10 14
-
N. Jones, J. Reveles, S. Khanna, D. Bergeron, P. Roach, A. Castleman (2006)
Structural, electronic, and chemical properties of multiply iodized aluminum clusters.The Journal of chemical physics, 124 15
-
S. Desai, Hongbin Wu, C. Rohlfing, Lai‐Sheng Wang (1997)
A study of the structure and bonding of small aluminum oxide clusters by photoelectron spectroscopy: AlxOy− (x=1–2, y=1–5)Journal of Chemical Physics, 106
-
W. Press, S. Teukolsky (1990)
Numerical recipesComputers in Physics, 4
-
Grant Johnson, E. Tyo, A. Castleman (2008)
Oxidation of CO by aluminum oxide cluster ions in the gas phase.The journal of physical chemistry. A, 112 21
- Publisher
- Springer Journals
- Copyright
- Copyright © 2016 by Springer Science+Business Media Dordrecht
- Subject
- Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
- ISSN
- 0922-6168
- eISSN
- 1568-5675
- DOI
- 10.1007/s11164-016-2708-3
- Publisher site
- See Article on Publisher Site
Abstract
A calculation has been performed to explore the mechanism of aggregation reaction between two small molecular clusters [(Al2O3) n1 and (Al2O3) n2] by the density functional theory method. Five pathways of aggregation reactions between two different (Al2O3)1 clusters isomers were identified. The detailed process of (Al2O3)1 interaction with (Al2O3)2 were also obtained. All the products of the aggregation reactions between two cage structures are cage-dimer structures. We calculated the thermodynamic properties of all the aggregate clusters. The Gibbs free energy changes of aggregation reactions in 0–1000 K were negative and increased with the temperature increase. The energy changes of enthalpy and entropy were also obtained.
Journal
Research on Chemical Intermediates – Springer Journals
Published: Sep 3, 2016