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Aluminum hydride cluster cations : a mass spectrometric and computational study

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2016

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Fontenot, Victoria
Kiran, Boggavarapu
Zhang, Xinxing
Wang, Haopeng
Bowen, Kit

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International Journal of Mass Spectrometry. 2016, 408, pp. 56-61. ISSN 1387-3806. eISSN 1873-2798. Available under: doi: 10.1016/j.ijms.2016.08.004

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A combined study using mass spectrometry and density functional theory (DFT) was conducted to investigate aluminum hydride cluster cations, AlnHm+ (1 ≤ n ≤ 5, 0 ≤ m ≤ 12). The mass spectra revealed about 20 previously-unknown aluminum hydride cluster cations. Among these species, several showed high mass spectral intensities, suggesting that they had unusual stabilities. Density functional theory calculations were conducted to investigate the geometric structures of these clusters. Many of these clusters can be viewed as being composed of smaller, stable units, such as Al+, AlH3, Al2+/0, H+ and H2.

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ISO 690FONTENOT, Victoria, Boggavarapu KIRAN, Xinxing ZHANG, Haopeng WANG, Gerd GANTEFÖR, Kit BOWEN, 2016. Aluminum hydride cluster cations : a mass spectrometric and computational study. In: International Journal of Mass Spectrometry. 2016, 408, pp. 56-61. ISSN 1387-3806. eISSN 1873-2798. Available under: doi: 10.1016/j.ijms.2016.08.004
BibTex
@article{Fontenot2016-09Alumi-35397,
  year={2016},
  doi={10.1016/j.ijms.2016.08.004},
  title={Aluminum hydride cluster cations : a mass spectrometric and computational study},
  volume={408},
  issn={1387-3806},
  journal={International Journal of Mass Spectrometry},
  pages={56--61},
  author={Fontenot, Victoria and Kiran, Boggavarapu and Zhang, Xinxing and Wang, Haopeng and Ganteför, Gerd and Bowen, Kit}
}
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    <dcterms:abstract xml:lang="eng">A combined study using mass spectrometry and density functional theory (DFT) was conducted to investigate aluminum hydride cluster cations, Al&lt;sub&gt;n&lt;/sub&gt;H&lt;sub&gt;m&lt;/sub&gt;&lt;sup&gt;+&lt;/sup&gt; (1 ≤ n ≤ 5, 0 ≤ m ≤ 12). The mass spectra revealed about 20 previously-unknown aluminum hydride cluster cations. Among these species, several showed high mass spectral intensities, suggesting that they had unusual stabilities. Density functional theory calculations were conducted to investigate the geometric structures of these clusters. Many of these clusters can be viewed as being composed of smaller, stable units, such as Al&lt;sup&gt;+&lt;/sup&gt;, AlH&lt;sub&gt;3&lt;/sub&gt;, Al&lt;sub&gt;2&lt;/sub&gt;&lt;sup&gt;+/0&lt;/sup&gt;, H&lt;sup&gt;+&lt;/sup&gt; and H&lt;sub&gt;2&lt;/sub&gt;.</dcterms:abstract>
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