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The electron affinity of gallium nitride (GaN) and digallium nitride (GaNGa): The importance of the basis set superposition error in strongly bound systems

J. Chem. Phys. 128, 144103 (2008); DOI:10.1063/1.2883997

Published 8 April 2008
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Demeter Tzeli1 and Athanassios A. Tsekouras2
1Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Av., GR-11635 Athens, Greece
2Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, GR-15771 Zografou, Athens, Greece
The electron affinity of GaN and Ga2N as well as the geometries and the dissociation energies of the ground states of gallium nitrides GaN, GaN−, Ga2N, and Ga2N− were systematically studied by employing the coupled cluster method, RCCSD(T), in conjunction with a series of basis sets, (aug-)cc-pVxZ(-PP), x=D, T, Q, and 5 and cc-pwCVxZ(-PP), x=D, T, and Q. The calculated dissociation energy and the electron affinity of GaN are 2.12 and 1.84  eV, respectively, and those of Ga2N are 6.31 and 2.53  eV. The last value is in excellent agreement with a recent experimental value for the electron affinity of Ga2N of 2.506±0.008  eV. For such quality in the results to be achieved, the Ga 3d electrons had to be included in the correlation space. Moreover, when a basis set is used, which has not been developed for the number of the electrons which are correlated in a calculation, the quantities calculated need to be corrected for the basis set superposition error. ©2008 American Institute of Physics
History: Received 3 December 2007; accepted 28 January 2008; published 8 April 2008
Permalink: http://link.aip.org/link/?JCPSA6/128/144103/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.15.Ry
    Molecular ionization potentials, electron affinities, molecular core binding energy
  • 33.15.Bh
    General molecular conformation and symmetry; stereochemistry
  • 31.15.bw
    Coupled-cluster theory
  • YEAR: 2008

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