Density functional study of the structural and electronic properties of tetra-aluminum oxide (3 ≤ n ≤ 8, λ = 0, −1) clusters
The geometric structures, relative stabilities, and electronic properties of a series of tetra-aluminum oxide clusters, ( , ), were systematically investigated using density functional theory calculations at the B3LYP level. The optimized geometries reveal a structural transition from a two-dimensio...
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| Published in | Molecular physics Vol. 109; no. 4; pp. 603 - 612 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
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Taylor & Francis Group
20.02.2011
Taylor & Francis Ltd |
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| Abstract | The geometric structures, relative stabilities, and electronic properties of a series of tetra-aluminum oxide clusters,
(
,
), were systematically investigated using density functional theory calculations at the B3LYP level. The optimized geometries reveal a structural transition from a two-dimensional to a three-dimensional structure for n ≤5 for the neutral species, but the three-dimensional structures are preferable for all negative clusters with the exception of
. The dissociation energy, the second difference energy and the highest occupied-lowest unoccupied molecular orbital gaps as a function of the cluster size exhibit a significant even-odd alternation phenomenon. It is found that the neutral
cluster is relatively stable and exhibits strong chemical stability. Furthermore, the calculated (vertical and adiabatic) electron detachment energies are also compared with previous experimental data obtained from photoelectron spectra. |
|---|---|
| AbstractList | The geometric structures, relative stabilities, and electronic properties of a series of tetra-aluminum oxide clusters,
(
,
), were systematically investigated using density functional theory calculations at the B3LYP level. The optimized geometries reveal a structural transition from a two-dimensional to a three-dimensional structure for n ≤5 for the neutral species, but the three-dimensional structures are preferable for all negative clusters with the exception of
. The dissociation energy, the second difference energy and the highest occupied-lowest unoccupied molecular orbital gaps as a function of the cluster size exhibit a significant even-odd alternation phenomenon. It is found that the neutral
cluster is relatively stable and exhibits strong chemical stability. Furthermore, the calculated (vertical and adiabatic) electron detachment energies are also compared with previous experimental data obtained from photoelectron spectra. The geometric structures, relative stabilities, and electronic properties of a series of tetra-aluminum oxide clusters, [image omitted] ([image omitted], [image omitted]), were systematically investigated using density functional theory calculations at the B3LYP level. The optimized geometries reveal a structural transition from a two-dimensional to a three-dimensional structure for n less than or equal to 5 for the neutral species, but the three-dimensional structures are preferable for all negative clusters with the exception of [image omitted]. The dissociation energy, the second difference energy and the highest occupied-lowest unoccupied molecular orbital gaps as a function of the cluster size exhibit a significant even-odd alternation phenomenon. It is found that the neutral [image omitted] cluster is relatively stable and exhibits strong chemical stability. Furthermore, the calculated (vertical and adiabatic) electron detachment energies are also compared with previous experimental data obtained from photoelectron spectra. The geometric structures, relative stabilities, and electronic properties of a series of tetra-aluminum oxide clusters, [image omitted] ( [image omitted], [image omitted]), were systematically investigated using density functional theory calculations at the B3LYP level. The optimized geometries reveal a structural transition from a two-dimensional to a three-dimensional structure for n ≤5 for the neutral species, but the three-dimensional structures are preferable for all negative clusters with the exception of [image omitted]. The dissociation energy, the second difference energy and the highest occupied-lowest unoccupied molecular orbital gaps as a function of the cluster size exhibit a significant even-odd alternation phenomenon. It is found that the neutral [image omitted] cluster is relatively stable and exhibits strong chemical stability. Furthermore, the calculated (vertical and adiabatic) electron detachment energies are also compared with previous experimental data obtained from photoelectron spectra. |
| Author | Zhong, Ming-Min Li, Hui-Fang Zhao, Ya-Ru Kuang, Xiao-Yu Wang, Huai-Qian |
| Author_xml | – sequence: 1 givenname: Ming-Min surname: Zhong fullname: Zhong, Ming-Min organization: Institute of Atomic and Molecular Physics, Sichuan University – sequence: 2 givenname: Xiao-Yu surname: Kuang fullname: Kuang, Xiao-Yu email: scu_kxy@163.com organization: International Centre for Materials Physics, Academia Sinica – sequence: 3 givenname: Huai-Qian surname: Wang fullname: Wang, Huai-Qian organization: Institute of Atomic and Molecular Physics, Sichuan University – sequence: 4 givenname: Hui-Fang surname: Li fullname: Li, Hui-Fang organization: Institute of Atomic and Molecular Physics, Sichuan University – sequence: 5 givenname: Ya-Ru surname: Zhao fullname: Zhao, Ya-Ru organization: Institute of Atomic and Molecular Physics, Sichuan University |
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| CitedBy_id | crossref_primary_10_1021_acs_jpca_9b01729 crossref_primary_10_1021_acs_jpcc_9b09682 crossref_primary_10_1016_j_comptc_2012_07_027 crossref_primary_10_1016_j_comptc_2015_03_027 crossref_primary_10_1051_0004_6361_202141976 crossref_primary_10_1134_S0022476621070027 crossref_primary_10_1021_jp2050614 crossref_primary_10_1021_acs_jpca_0c06269 crossref_primary_10_1007_s11164_016_2708_3 |
| Cites_doi | 10.1140/epjd/e2005-00026-8 10.1021/jp0127364 10.1007/s00266-004-0013-9 10.1016/0009-2614(89)87234-3 10.1063/1.476583 10.1063/1.474085 10.1021/jp0213102 10.1021/jp051033+ 10.1039/b308119b 10.1063/1.2806845 10.1134/1.2150901 10.1016/S0168-1176(96)04443-6 10.1023/A:1013643305260 10.1021/jp011763r 10.1103/PhysRevB.37.785 10.1016/j.cplett.2009.09.078 10.1016/S0009-2614(00)00579-0 10.1021/jp0224970 10.1063/1.447079 10.1063/1.464913 10.1063/1.443852 10.1016/j.molcata.2006.04.045 10.1021/jp038040n 10.1063/1.438955 |
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| Snippet | The geometric structures, relative stabilities, and electronic properties of a series of tetra-aluminum oxide clusters,
(
,
), were systematically investigated... The geometric structures, relative stabilities, and electronic properties of a series of tetra-aluminum oxide clusters, [image omitted] ( [image omitted],... The geometric structures, relative stabilities, and electronic properties of a series of tetra-aluminum oxide clusters, [image omitted] ([image omitted],... |
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| SubjectTerms | Aluminum aluminum oxide clusters Clusters Density Electronic properties electronic property geometric structure Mathematical analysis Molecular structure Oxides relative stability Three dimensional |
| Title | Density functional study of the structural and electronic properties of tetra-aluminum oxide (3 ≤ n ≤ 8, λ = 0, −1) clusters |
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