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Low ionization potentials of binuclear superalkali B2Li11

J. Chem. Phys. 131, 164307 (2009); doi:10.1063/1.3254835

Published 30 October 2009

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Jing Tong, Ying Li, Di Wu, Zhi-Ru Li, and Xu-Ri Huang
Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, People's Republic of China
A new type of binuclear superalkali B2Li11 and its corresponding cation B2Li<sub>11</sub><sup>+</sup> were theoretically predicted based on the density functional theory calculations. B2Li11 was found to have six minimum energy structures corresponding to five cation states exhibiting superalkali nature. The global minima of B2Li11 and B2Li<sub>11</sub><sup>+</sup> are similar to each other in structure, where two central boron atoms directly link each other and the whole geometry resembles a capsule with an additional Li atom localized on its side. The vertical electron affinities for the B2Li<sub>11</sub><sup>+</sup> cations at the OVGF/6-311+G(3df) level are in the range of 3.40–3.73 eV, which are lower than the ionization potential (IP) of Cs atom, and even lower than the IP=3.75  eV of the mononuclear superalkali BLi6. Hence, the studied B2Li<sub>11</sub><sup>+</sup> species should be classified as superalkali cations, and the B2Li11 species can be regarded as superalkalies. Such binuclear superalkalies added candidates to the research on superatoms and offered potential building blocks for the assembly of new materials in which strong electron donors are involved. Note that the electronic shell structure of B2Li11 is not consistent with the prediction of the cluster electronic shell model. It demonstrates that the doped nonmetal atoms make the molecular orbital-level distribution of heteronuclear species much more complex than that of homonuclear metal clusters. ©2009 American Institute of Physics
History: Received 5 August 2009; accepted 7 October 2009; published 30 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164307/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.E-
    Density-functional theory (atoms and molecules)
  • 33.15.Ry
    Molecular ionization potentials, electron affinities, molecular core binding energy
  • 36.40.Cg
    Electronic and magnetic properties of atomic and molecular clusters
  • 36.40.Mr
    Spectroscopy and geometrical structure of atomic and molecular clusters
  • YEAR: 2009

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ISSN:
0021-9606 (print)   1089-7690 (online)
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