Characterization of cluster ions produced by the sputtering or direct laser vaporization of group 13 metal (Al, Ga, and In) oxides

King, Fred L.; Dunlap, Brett I.; Parent, Denise C.

doi:10.1063/1.459834

Cited by 34 publications

(18 citation statements)

References 41 publications

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“…9 Small clusters of gallium oxide can be considered a prototype model to understand the physics and chemistry of nanostructures. A few scattered studies have been reported on gallium oxide at the cluster level including monomer, 10,11 triatomic, 12,13 and dimer [14][15][16][17] clusters. Recently, we initiated a systematic study of the evolution of the physical and chemical properties of small gallium oxide clusters to determine their convergence to the corresponding bulk values.…”

Section: Introductionmentioning

confidence: 99%

Structural and Electronic Properties of Neutral and Ionic Ga_nO_n Clusters with n = 4−7

2006

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We report the results of a theoretical study of neutral, anionic, and cationic Ga n O n clusters (n ) 4-7), focusing on their ground-state configurations, stability, and electronic properties. The structural motif of these small gallium oxide clusters appears to be a rhombus or a hexagonal ring with alternate gallium and oxygen atoms. With the increase in the cluster size from Ga 4 O 4 to Ga 7 O 7 , the ground-state configurations show a transition from planar to quasi-planar to three-dimensional structure that maximizes the number of ionic metal-oxygen bonds in the cluster. The ionization-induced distortions in the ground state of the respective neutral clusters are small. However, the nature of the LUMO orbital of the neutral isomers is found to be a key factor in determining the ordering of the low-lying isomers of the corresponding anionic clusters. A sequential addition of a GaO unit to the GaO monomer initially increases the binding energy, though values of the ionization potential and the electron affinity do not show any systematic variation in these clusters.

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Section: Introductionmentioning

confidence: 99%

Structural and Electronic Properties of Neutral and Ionic Ga_nO_n Clusters with n = 4−7

2006

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“…First, the formation of Al 2 O + from Al 2 + was examined. Figure 3 shows mass spectra of product ions upon reaction of Al 40 and cationic 29,41 Al 2 O x H y clusters. The rhombic structure is also found in bulk α-Al 2 O 3 .…”

Section: Methodsmentioning

confidence: 99%

Reaction of Aluminum Cluster Cations with a Mixture of O₂ and H₂O Gases: Formation of Hydrated-Alumina Clusters

2014

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We present reactions of size-selected free aluminum cluster cations, Al N + (N = 1−14), exposed to a mixture of water and oxygen gases. It is featured that chemical species assignable to Al 2 O 6 H 7 + and Al 2 O 7 H 9 + were commonly produced as prominent reaction products from all of the sizes, except N = 1. These product ions were found to be produced via the formation of Al 2 O 3 + in the initial stage of reactions with O 2 and H 2 O, which was followed by successive hydrogenation and hydration. This reaction pathway was identified by examining reactivity of each intermediate product step by step. Structures of the product ions were analyzed by collision-induced dissociation experiments and DFT calculations; for example, coexistence of isomers, Al 2 O 5 H 5 (H 2 O) + and Al 2 O 4 H 3 (H 2 O) 2 + , with one and two intact H 2 O molecules, respectively, was suggested for Al 2 O 6 H 7 + . The chemical compositions of the ions produced in the present reactions are expressed nominally as Al 2 O 3 (H 2 O) n H + , which is similar, except for the proton, to that of hydrated alumina, that is, forms of bulk aluminum abundant naturally. The present finding gives molecular-level insights into formation processes of aluminum minerals in a natural environment.

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“…Al 2 O 2 has been detected mass spectrometrically in the vapor over alumina [41,42]. It is a product of the reactions of pulsed-laser evaporated aluminum atoms with molecular oxygen [36].…”

Section: Aluminum Oxidesmentioning

confidence: 99%

Thermochemistry of aluminum species for combustion modeling from Ab Initio molecular orbital calculations

Swihart

Catoire

2000

Combustion and Flame

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High accuracy ab initio methods for computational thermochemistry have been applied to aluminum compounds expected to be present during combustion of aluminum particles. The computed enthalpies of formation at 298.15 K agree well with experimental values from the literature for AlCl, AlCl 3 , AlO, AlOAl, linear OAlO, planar Al 2 O 2 , AlOH, AlH, and AlN. The agreement is fair for AlCl 2 . Major revisions to the recommended thermochemistry must be considered for OAlCl, OAlH, OAlOH, and AlC. This is not surprising since the thermodynamic data for OAlCl, OAlH, OAlOH, and AlC are given in the literature as rough estimates. Calculated thermochemical data are also presented for several species never studied experimentally, including AlH 2 , AlH 3 , AlOO, cyclic-AlO 2 , linear AlOAlO, AlHCl, AlHCl 2 , and others. Based on the performance of the CBS-Q and G2 methods observed in other systems, the calculated enthalpies of formation would be expected to be accurate to within Ϯ1 to 2 kcal mol Ϫ1 . However, relatively large differences between the results from the CBS-Q and G2 methods for the aluminum oxides indicate that the uncertainties are slightly larger for these compounds. The thermochemistry proposed here is shown to predict substantially different equilibrium composition from the thermochemistry previously available in the literature.

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Characterization of cluster ions produced by the sputtering or direct laser vaporization of group 13 metal (Al, Ga, and In) oxides

Cited by 34 publications

References 41 publications

Structural and Electronic Properties of Neutral and Ionic Ga_nO_n Clusters with n = 4−7

Structural and Electronic Properties of Neutral and Ionic Ga_nO_n Clusters with n = 4−7

Reaction of Aluminum Cluster Cations with a Mixture of O₂ and H₂O Gases: Formation of Hydrated-Alumina Clusters

Thermochemistry of aluminum species for combustion modeling from Ab Initio molecular orbital calculations

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Characterization of cluster ions produced by the sputtering or direct laser vaporization of group 13 metal (Al, Ga, and In) oxides

Cited by 34 publications

References 41 publications

Structural and Electronic Properties of Neutral and Ionic GanOn Clusters with n = 4−7

Structural and Electronic Properties of Neutral and Ionic GanOn Clusters with n = 4−7

Reaction of Aluminum Cluster Cations with a Mixture of O2 and H2O Gases: Formation of Hydrated-Alumina Clusters

Thermochemistry of aluminum species for combustion modeling from Ab Initio molecular orbital calculations

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Structural and Electronic Properties of Neutral and Ionic Ga_nO_n Clusters with n = 4−7

Structural and Electronic Properties of Neutral and Ionic Ga_nO_n Clusters with n = 4−7

Reaction of Aluminum Cluster Cations with a Mixture of O₂ and H₂O Gases: Formation of Hydrated-Alumina Clusters