Al3On and Al3On- (n = 1−3) Clusters:  Structures, Photoelectron Spectra, Harmonic Vibrational Frequencies, and Atomic Charges

Martı́nez, Ana; Sansores, Luis Enrique; Salcedo, and Roberto; Tenorio, Francisco J.; Ortiz, J. V.

doi:10.1021/jp0213102

Cited by 50 publications

(51 citation statements)

References 27 publications

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“…In the book isomer, the two lowest electron detachment energies correspond to metal-centered Dyson orbitals, in accord with the Aufbau rules [18] that usually govern the electronic structure of aluminum oxide clusters. According to these guidelines for counting electrons, each O center is considered to be a dianion.…”

Section: Al 3 Osupporting

confidence: 60%

An efficient, renormalized self‐energy for calculating the electron binding energies of closed‐shell molecules and anions

Ortiz

2005

Int J of Quantum Chemistry

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ABSTRACT:The energy-dependent, nonlocal correlation potential known as the selfenergy that appears in the Dyson equation has a pole and residue structure that enables renormalizations of its low-order, perturbative contributions to be estimated. The partial third-order (P3) approximation has been extensively applied to the ionization energies of closed-shell, organic molecules and is the most successful example of a low-order, self-energy method. A renormalization based on the P3 self-energy estimates higherorder contributions by scaling low-order terms that chiefly describe final-state relaxation. The resulting P3ϩ self-energy retains the accuracy and efficiency of the P3 approximation, but also improves the latter method's performance with respect to the calculation of anion electron detachment energies without the introduction of adjustable parameters. An application to an anion that previously has yielded only to more intricate treatments of electron correlation demonstrates the power of this simple, new approximation.

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Section: Al 3 Osupporting

confidence: 60%

An efficient, renormalized self‐energy for calculating the electron binding energies of closed‐shell molecules and anions

Ortiz

2005

Int J of Quantum Chemistry

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“…Calculations with the BD-T1 approximation of the electron propagator have been carried out with a 6-311ϩG(2df) basis on the two most stable isomers of Al 3 O 3 Ϫ [9]. The kite isomer is slightly less stable than the book isomer; the isomerization energy is approximately 0.2 eV.…”

Section: Assignment Of Al 3 O 3 ؊ Photoelectron Spectrummentioning

confidence: 99%

Brueckner orbitals, Dyson orbitals, and correlation potentials

Ortiz

2004

Int J of Quantum Chemistry

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ABSTRACT:One-electron, correlation potentials are closely related to the concepts of Brueckner orbitals and Dyson orbitals. Brueckner orbitals arise from fulfillment of a maximum-overlap condition between a reference, Slater determinant and the manyelectron wavefunction. This condition may be used to define an energy-independent, correlation potential for a given state. Dyson orbitals, in contrast, are associated with electron binding energies and are obtained from a pseudoeigenvalue problem with an energy-dependent, correlation potential. The Brueckner doubles (BD)-T1 approximation of the electron propagator employs an approximate Brueckner determinant in its reference state. Dyson orbitals generated with this approximation are expressed in the Brueckner orbital basis. An application of this approximation to the photoelectron spectrum of Al 3 O 3 Ϫ enables the assignment of peaks to distinct isomers. Dyson orbitals for the lowest electron detachment energies have high overlaps with occupied Brueckner orbitals that diagonalize the corresponding Fock operator.

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“…The TiAl 2 O 2 neutral has a V-shape structure arranged in the order of Al-O-Ti-O-Al, which is similar to the V-shape structure of Al 3 O 2 . 42,47,51 Our calculations show that the kite structure of TiAl 2 O 2 is less stable than the V-shape structure by 2.05 eV. No trans isomer has been found for TiAl 2 O 2 neutral.…”

Section: B Tialo 2 −mentioning

confidence: 72%

“…Theoretically, a number of methods were employed to explore the structures and bonding of the clusters of titanium [22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37] and aluminum oxides. [38][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53] Although the clusters of titanium oxide and aluminum oxide were intensively investigated, the study of hybrid titanium-aluminum oxides is quite rare. In the past few years, it has been proposed that hybrid titanium-aluminum oxides might have potential applications as a high-dielectric ͑high-K͒ material for the next generation of complementary metal-oxide-semiconductor ͑CMOS͒ gates.…”

Section: Introductionmentioning

confidence: 99%

Photoelectron spectroscopy and density functional theory study of TiAlOy− (y=1–3) and TiAl2Oy− (y=2–3) clusters

Zhang

Zhao

et al. 2010

The Journal of Chemical Physics

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Small titanium-aluminum oxide clusters, TiAlO(y) (-) (y=1-3) and TiAl(2)O(y) (-) (y=2-3), were studied by using anion photoelectron spectroscopy. The adiabatic detachment energies of TiAlO(y) (-) (y=1-3) were estimated to be 1.11±0.05, 1.70±0.08, and 2.47±0.08eV based on their photoelectron spectra; those of TiAl(2)O(2) (-) and TiAl(2)O(3) (-) were estimated to be 1.17±0.08 and 2.2±0.1eV, respectively. The structures of these clusters were determined by comparison of density functional calculations with the experimental results. The structure of TiAlO(-) is nearly linear with the O atom in the middle. That of TiAlO(2) (-) is a kite-shaped structure. TiAlO(3) (-) has a kite-shaped TiAlO(2) unit with the third O atom attaching to the Ti atom. TiAl(2)O(2) (-) has two nearly degenerate Al-O-Ti-O-Al chain structures that can be considered as cis and trans forms. TiAl(2)O(3) (-) has two low-lying isomers, kite structure and book structure. The structures of these clusters indicate that the Ti atom tends to bind to more O atoms.

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Al₃O_n and Al₃O_n^- (n = 1−3) Clusters: Structures, Photoelectron Spectra, Harmonic Vibrational Frequencies, and Atomic Charges

Cited by 50 publications

References 27 publications

An efficient, renormalized self‐energy for calculating the electron binding energies of closed‐shell molecules and anions

An efficient, renormalized self‐energy for calculating the electron binding energies of closed‐shell molecules and anions

Brueckner orbitals, Dyson orbitals, and correlation potentials

Photoelectron spectroscopy and density functional theory study of TiAlOy− (y=1–3) and TiAl2Oy− (y=2–3) clusters

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