A density functional study of small AlxOy (x,y=1-4) clusters and their thermodynamic properties

Patzer, A. B. C.; Chang, Ch.; Sedlmayr, E.; Sülzle, Detlev

doi:10.1140/epjd/e2005-00026-8

Cited by 44 publications

(42 citation statements)

References 36 publications

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“…22 Detailed structural information on gas phase clusters can be obtained from infrared photodissociation (IRPD) spectroscopy, but until now IRPD spectra have only been reported for the aluminum oxide cations [(Al 2 O 3 ) 1-4 (AlO)] + . 23 Electronic structure studies on smaller aluminum oxides containing up to two Al atoms have focused mainly on neutral [24][25][26][27][28][29][30][31][32][33][34] and to a lesser extent on anionic 7,26,27,[35][36][37] clusters. For AlO − , AlO 2 − , and AlO 4 − , closed-shell electronic ground states of 1 Σ + (C ∞v ), 1 Σ g (D ∞h ), and 1 A 1 (D 2d ) symmetry, respectively, have been predicted.…”

Section: Introductionmentioning

confidence: 99%

Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

Song

Fagiani

Gewinner

et al. 2016

The Journal of Chemical Physics

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We use cryogenic ion trap vibrational spectroscopy in combination with quantum chemical calculations to study the structure of mono-and dialuminum oxide anions. The infrared photodissociation spectra of D 2 -tagged AlO 1-4 − and Al 2 O 3-6 − are measured in the region from 400 to 1200 cm −1 . Structures are assigned based on a comparison to simulated harmonic and anharmonic IR spectra derived from electronic structure calculations. The monoaluminum anions contain an even number of electrons and exhibit an electronic closed-shell ground state. The Al 2 O 3-6 − anions are oxygen-centered radicals. As a result of a delicate balance between localization and delocalization of the unpaired electron, only the BHLYP functional is able to qualitatively describe the observed IR spectra of all species with the exception of AlO 3 − . Terminal Al-O stretching modes are found between 1140 and 960 cm −1 . Superoxo and peroxo stretching modes are found at higher (1120-1010 cm −1 ) and lower energies (850-570 cm −1 ), respectively. Four modes in-between 910 and 530 cm −1 represent the IR fingerprint of the common structural motif of dialuminum oxide anions, an asymmetric four-member Al-(O) 2 -Al ring. Published by AIP Publishing. [http://dx

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Section: Introductionmentioning

confidence: 99%

Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

Song

Fagiani

Gewinner

et al. 2016

The Journal of Chemical Physics

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“…Low-energy atomic structures of (X 2 O 3 ) n nanoclusters are therefore investigated for n = 1-5 and X = B, Al, Ga, In and Tl. There is already a number of published papers on clusters of alumina (Ying et al 1993;Fernandez et al 2003;Van Heijnsbergen et al 2003;Demyk et al 2004;Karasev et al 2004;Song et al 2004;Fernandez et al 2005;Patzer et al 2005;Neukermans et al 2007;Sierka et al 2007;Feyel et al 2008;Santambrogio et al 2008;Sun et al 2008;Sierka 2010), gallia (Deshpande et al 2006) and for india . The atomic structure of small india clusters was predicted by refining plausible low-energy structures that were generated by an evolutionary algorithm (EA) search over the energy landscape.…”

Section: Introductionmentioning

confidence: 99%

Atomistic and electronic structure of (X ₂ O ₃ ) _n nanoclusters; n =1–5, X=B, Al, Ga, In and Tl

Woodley

2011

Proc. R. Soc. A.

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The stable and metastable, as measured using an all-electron density functional theory approach, stoichiometric clusters of boron, aluminium, gallium, indium and thallium oxide are reported. Initial candidate structures were found using an evolutionary algorithm to search the energy landscape, defined using classical interatomic potentials, for alumina and india followed by data mining or rescaling. Characterization of the refined structures was performed by electronic structure techniques at the hybrid density functional and many-body GW levels of theory. We make accurate predictions of the spectroscopic properties represented by mean ionization potentials of 11.4, 9.9, 9.8, 8.8 and 8.4 eV and electron affinities of 0.05, 1.1, 1.6, 1.9 and 2.5 eV for boria, alumina, gallia, india and thallia, respectively. The changes in the global minima, atomistic and electronic properties with respect to the cluster and cation size are discussed.

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“…Because no structural data was available, a model was used that produced the best agreement with experimental spectra. It was demonstrated that some ambiguity exists regarding the exact structure of the gas phase cluster, and on the basis of NBO analysis, it was concluded that both cation [Al 8 4 ] clusters respectively. Frontier orbital and spin density analysis revealed that the C 1 neutral system, [Al 8 O 12 ], has a di-radical nature arising from a near degeneracy of the triplet and unrestricted singlet states.…”

Section: Discussionmentioning

confidence: 99%

“…Aluminium oxide molecules have been the subject of many experimental and theoretical investigations [1][2][3][4][5]. They are important materials in high temperature applications, translucent ceramics, corrosion resistance ceramics, electronic packaging, and catalysis.…”

Section: Introductionmentioning

confidence: 99%

Structural and electronic properties of an [(Al2O3)4]+ cluster

et al. 2015

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Density functional theory (DFT) has been applied to investigate the structural and electronic properties of an [(Al2O3)4](+) cluster. Since there is no structural data available from experiment, the geometry of the cluster was obtained based on a model which produced the best agreement with vibrational IR-MPD data. A range of different exchange-correlation functionals were tested, and it was concluded that the best spectral agreement was produced using the CAM-B3LYP and B3LYP functionals, respectively. To further characterize the properties of the cluster, natural bond order analysis was performed, and it was concluded that an appropriate description for the system is [Al8O12](+). The frontier orbitals and spin densities of both cation and neutral systems were considered, and it was concluded that the unrestricted singlet and triplet spin densities of the neutral [Al8O12] system were nearly degenerate, representing a di-radical, with the triplet state being lower in energy.

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A density functional study of small AlxOy (x,y=1-4) clusters and their thermodynamic properties

Cited by 44 publications

References 36 publications

Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

Atomistic and electronic structure of (X ₂ O ₃ ) _n nanoclusters; n =1–5, X=B, Al, Ga, In and Tl

Structural and electronic properties of an [(Al2O3)4]+ cluster

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A density functional study of small AlxOy (x,y=1-4) clusters and their thermodynamic properties

Cited by 44 publications

References 36 publications

Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

Atomistic and electronic structure of (X 2 O 3 ) n nanoclusters; n =1–5, X=B, Al, Ga, In and Tl

Structural and electronic properties of an [(Al2O3)4]+ cluster

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Atomistic and electronic structure of (X ₂ O ₃ ) _n nanoclusters; n =1–5, X=B, Al, Ga, In and Tl