Electronic Structure and Bonding Characteristic of NdMgNi4H4

Abstract:

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We performed first-principles calculations to the electronic structure and bonding characteristic of NdMgNi4H4. The calculation results show that the H—Ni units are formed by the covalent H—Ni bonds, the surrounding Mg and Nd 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 NdMgNi4H4 is similar with interstitial metal hydride in some aspects, and similar with complex metal hydrides in other aspects, indicating NdMgNi4H4 is the intermediate between interstitial metal hydrides and complex metal hydrides.

Info:

Periodical:

Advanced Materials Research (Volumes 152-153)

Edited by:

Zhengyi Jiang, Jingtao Han and Xianghua Liu

Pages:

1422-1425

DOI:

10.4028/www.scientific.net/AMR.152-153.1422

Citation:

B. J. Wang et al., "Electronic Structure and Bonding Characteristic of NdMgNi4H4", Advanced Materials Research, Vols. 152-153, pp. 1422-1425, 2011

Online since:

October 2010

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Price:

$35.00

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