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Electronic structure and properties of isoelectronic magic clusters : Al13X (X = H,Au,Li,Na,K,Rb,Cs)

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2010

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Ko, Yeon Jae
Shakya, Anisha
Wang, Haopeng
Grubisic, Andrej
Zheng, Weijun
Bowen, Kit H.
Jena, Puru
Kiran, Boggavarapu

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http://nbn-resolving.de/urn:nbn:de:bsz:352-124785
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https://doi.org/10.1063/1.3490401
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The Journal of Chemical Physics. 2010, 133(12), 124308. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.3490401

Zusammenfassung

The equilibrium structure, stability, and electronic properties of the Al13X (X = H,Au,Li,Na,K,Rb,Cs) clusters have been studied using a combination of photoelectron spectroscopy experiment and density functional theory. All these clusters constitute 40 electron systems with 39 electrons contributed by the 13 Al atoms and 1 electron contributed by each of the X (X = H,Au,Li,Na,K,Rb,Cs) atom. A systematic study allows us to investigate whether all electrons contributed by the X atoms are alike and whether the structure, stability, and properties of all the magic clusters are similar. Furthermore, quantitative agreement between the calculated and the measured electron affinities and vertical detachment energies enable us to identify the ground state geometries of these clusters both in neutral and anionic configurations.

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530 Physik

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aluminium compounds, density functional theory, ground states, isoelectronic series, molecular clusters, molecular electronic states, negative ions, photoelectron spectra

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ISO 690KO, Yeon Jae, Anisha SHAKYA, Haopeng WANG, Andrej GRUBISIC, Weijun ZHENG, Matthias GÖTZ, Gerd GANTEFÖR, Kit H. BOWEN, Puru JENA, Boggavarapu KIRAN, 2010. Electronic structure and properties of isoelectronic magic clusters : Al13X (X = H,Au,Li,Na,K,Rb,Cs). In: The Journal of Chemical Physics. 2010, 133(12), 124308. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.3490401
BibTex
@article{Ko2010-09-28Elect-12478,
  year={2010},
  doi={10.1063/1.3490401},
  title={Electronic structure and properties of isoelectronic magic clusters : Al13X (X = H,Au,Li,Na,K,Rb,Cs)},
  number={12},
  volume={133},
  issn={0021-9606},
  journal={The Journal of Chemical Physics},
  author={Ko, Yeon Jae and Shakya, Anisha and Wang, Haopeng and Grubisic, Andrej and Zheng, Weijun and Götz, Matthias and Ganteför, Gerd and Bowen, Kit H. and Jena, Puru and Kiran, Boggavarapu},
  note={Article Number: 124308}
}
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