Paper Title:
Electronic Structure and Bonding Characteristic of LaMgNi4H4
  Abstract

We performed first-principles calculations to the electronic structure and bonding characteristic of LaMgNi4H4. The calculation results show that the H—Ni units are formed by the covalent H—Ni bonds, the surrounding Mg and La atoms provide electrons to the H—Ni units, and the Ni-Ni bonds between the different H—Ni units are covalent, making the H—Ni units not isolated. These bonding characteristics show that LaMgNi4H4 is similar with interstitial metal hydride in some aspects, and similar with complex metal hydrides in other aspects, indicating LaMgNi4H4 is the intermediate between interstitial metal hydrides and complex metal hydrides.

  Info
Periodical
Advanced Materials Research (Volumes 160-162)
Edited by
Guojun Zhang and Jessica Xu
Pages
876-879
DOI
10.4028/www.scientific.net/AMR.160-162.876
Citation
B. J. Wang, L. J. Zhu, "Electronic Structure and Bonding Characteristic of LaMgNi4H4", Advanced Materials Research, Vols. 160-162, pp. 876-879, 2011
Online since
November 2010
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Price
$32.00
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