Chemical bonding interactions in Zr2Al |
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| Authors: | R. J. Kematick H. F. Franzen D. K. Misemer |
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| Affiliation: | 1. Ames Laboratory-DOE, Iowa State University, Ames, Iowa 50011 USA;2. Department of Chemistry, Iowa State University, Ames, Iowa 50011 USA;3. Ames Laboratory-DOE, Iowa State University, Ames, Iowa 50011 USA;4. Department of Chemistry, Iowa State University, Ames, Iowa 50011 USA |
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| Abstract: | The electronic structure of Zr2Al with the Ni2In-type structure has been calculated by the method of W. Kohn and N. Rostoker (Phys. Rev. 91, 1111 (1954)). The results include densities of states, both total and partial, and resolved according to the angular momentum quantum number, and calculated electron densities presented so as to display directional bonding characteristics of electrons in the valence and conduction regions of energy. It is concluded that: (1) the principal bonding involves aluminum s-type orbitals; (2) the aluminum p-type orbitals are principally nonbonding; and (3) the metallic interactions are principally between zirconium atoms. |
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| Keywords: | To whom correspondence should be addressed. |
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