Mass-analyzed threshold ionization and structural isomers of M 3O 4 (M = Sc, Y, and La)

Lu Wu; Changhua Zhang; Serge A. Krasnokutski; Dong Sheng Yang

doi:10.1063/1.4747530

Mass-analyzed threshold ionization and structural isomers of M ₃O ₄ (M = Sc, Y, and La)

Lu Wu, Changhua Zhang, Serge A. Krasnokutski, Dong Sheng Yang

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

M ₃O ₄ (M Sc, Y, and La) were produced in a pulsed laser-vaporization molecular beam source and studied by mass-analyzed threshold ionization (MATI) spectroscopy and electronic structure calculations. Adiabatic ionization energies (AIEs) of the neutral clusters and vibrational frequencies of the cations were measured accurately for the first time from the MATI spectra. Five possible structural isomers of M ₃O ₄ were considered in the calculations and spectral analysis. A cage-like structure in C _3v point group was identified as the most stable one. The structure is formed by fusing three M ₂O ₂ fragments together, each sharing two O-M bonds with others. The ground electronic state of the neutral clusters is ²A ₁ with the unpaired electron being largely a metal-based s character. Ionization of the ²A ₁ state yields a ¹A ₁ ion state in a similar geometry to the neutral cluster. The AIEs of the clusters are 4.4556 (6), 4.0586(6), and 3.4750(6) eV for M Sc, Y, and La, respectively. The observed vibrational modes of the cations include metal-oxygen stretching, metal triangle breathing, and oxygen-metal-oxygen rocking in the frequency range of 200-800 cm ^-1.

Original language	English
Article number	084312
Journal	Journal of Chemical Physics
Volume	137
Issue number	8
DOIs	https://doi.org/10.1063/1.4747530
State	Published - Aug 28 2012

Bibliographical note

Funding Information:
We are grateful for the financial support from the National Science Foundation Division of Chemistry (Chemical Structure, Dynamics and Mechanisms, CHE-1012351). We also acknowledge additional support from the donors of the Petroleum Research Fund of the American Chemical Society and the Kentucky Science and Engineering Foundation.

Funding

We are grateful for the financial support from the National Science Foundation Division of Chemistry (Chemical Structure, Dynamics and Mechanisms, CHE-1012351). We also acknowledge additional support from the donors of the Petroleum Research Fund of the American Chemical Society and the Kentucky Science and Engineering Foundation.

Funders	Funder number
Kentucky Science and Engineering Foundation
American Chemical Society Petroleum Research Fund
National Science Foundation Division of Chemistry	CHE-1012351

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1063/1.4747530

Cite this

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title = "Mass-analyzed threshold ionization and structural isomers of M 3O 4 (M = Sc, Y, and La)",

abstract = "M 3O 4 (M Sc, Y, and La) were produced in a pulsed laser-vaporization molecular beam source and studied by mass-analyzed threshold ionization (MATI) spectroscopy and electronic structure calculations. Adiabatic ionization energies (AIEs) of the neutral clusters and vibrational frequencies of the cations were measured accurately for the first time from the MATI spectra. Five possible structural isomers of M 3O 4 were considered in the calculations and spectral analysis. A cage-like structure in C 3v point group was identified as the most stable one. The structure is formed by fusing three M 2O 2 fragments together, each sharing two O-M bonds with others. The ground electronic state of the neutral clusters is 2A 1 with the unpaired electron being largely a metal-based s character. Ionization of the 2A 1 state yields a 1A 1 ion state in a similar geometry to the neutral cluster. The AIEs of the clusters are 4.4556 (6), 4.0586(6), and 3.4750(6) eV for M Sc, Y, and La, respectively. The observed vibrational modes of the cations include metal-oxygen stretching, metal triangle breathing, and oxygen-metal-oxygen rocking in the frequency range of 200-800 cm -1.",

author = "Lu Wu and Changhua Zhang and Krasnokutski, {Serge A.} and Yang, {Dong Sheng}",

note = "Funding Information: We are grateful for the financial support from the National Science Foundation Division of Chemistry (Chemical Structure, Dynamics and Mechanisms, CHE-1012351). We also acknowledge additional support from the donors of the Petroleum Research Fund of the American Chemical Society and the Kentucky Science and Engineering Foundation.",

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T1 - Mass-analyzed threshold ionization and structural isomers of M 3O 4 (M = Sc, Y, and La)

AU - Wu, Lu

AU - Zhang, Changhua

AU - Krasnokutski, Serge A.

AU - Yang, Dong Sheng

N1 - Funding Information: We are grateful for the financial support from the National Science Foundation Division of Chemistry (Chemical Structure, Dynamics and Mechanisms, CHE-1012351). We also acknowledge additional support from the donors of the Petroleum Research Fund of the American Chemical Society and the Kentucky Science and Engineering Foundation.

PY - 2012/8/28

Y1 - 2012/8/28

N2 - M 3O 4 (M Sc, Y, and La) were produced in a pulsed laser-vaporization molecular beam source and studied by mass-analyzed threshold ionization (MATI) spectroscopy and electronic structure calculations. Adiabatic ionization energies (AIEs) of the neutral clusters and vibrational frequencies of the cations were measured accurately for the first time from the MATI spectra. Five possible structural isomers of M 3O 4 were considered in the calculations and spectral analysis. A cage-like structure in C 3v point group was identified as the most stable one. The structure is formed by fusing three M 2O 2 fragments together, each sharing two O-M bonds with others. The ground electronic state of the neutral clusters is 2A 1 with the unpaired electron being largely a metal-based s character. Ionization of the 2A 1 state yields a 1A 1 ion state in a similar geometry to the neutral cluster. The AIEs of the clusters are 4.4556 (6), 4.0586(6), and 3.4750(6) eV for M Sc, Y, and La, respectively. The observed vibrational modes of the cations include metal-oxygen stretching, metal triangle breathing, and oxygen-metal-oxygen rocking in the frequency range of 200-800 cm -1.

AB - M 3O 4 (M Sc, Y, and La) were produced in a pulsed laser-vaporization molecular beam source and studied by mass-analyzed threshold ionization (MATI) spectroscopy and electronic structure calculations. Adiabatic ionization energies (AIEs) of the neutral clusters and vibrational frequencies of the cations were measured accurately for the first time from the MATI spectra. Five possible structural isomers of M 3O 4 were considered in the calculations and spectral analysis. A cage-like structure in C 3v point group was identified as the most stable one. The structure is formed by fusing three M 2O 2 fragments together, each sharing two O-M bonds with others. The ground electronic state of the neutral clusters is 2A 1 with the unpaired electron being largely a metal-based s character. Ionization of the 2A 1 state yields a 1A 1 ion state in a similar geometry to the neutral cluster. The AIEs of the clusters are 4.4556 (6), 4.0586(6), and 3.4750(6) eV for M Sc, Y, and La, respectively. The observed vibrational modes of the cations include metal-oxygen stretching, metal triangle breathing, and oxygen-metal-oxygen rocking in the frequency range of 200-800 cm -1.

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