Ab Initio Study of H_2 Desorption from Magnesium Hydride MgH_2 Cluster(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)

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概要

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• In the present study, we investigate H_2 desorption from a magnesium hydride MgH_2 cluster by performing total energy calculations based on the density functional theory (DFT). We calculate the potential energy surface (PES) for the H_2 desorption from a (MgH_2)_5 cluster. According to the total atomic charges of the Mg and H atoms at the initial (MgH_2)_5 cluster, the Mg-H bond is ionic-like. Because of this, the activation barrier for the H_2 desorption is considerably high (3.30eV). Moreover, the structural relaxation for the system, allowing for only the two Mg atoms closest to the two desorbing H atoms, does not largely affect the potential energy of the system. The results indicate that the ionic-like Mg-H interaction is related to the thermodynamical stability of MgH_2.

• 社団法人日本物理学会の論文
• 2004-10-15

著者

• Dino W

  Osaka Univ. Osaka

• NAKANISHI Hiroshi

  Department of Precision Science and Technology and Applied Physics, Osaka University

• Dino W

  Department Of Physics Osaka University

• Dino Wilson

  Department Of Applied Physics Osaka University

• Kasai Hideaki

  Department Of Applied Physics Osaka University

• Tsuda Minoru

  Department Of Physics Tokyo Institute Of Technology

• Dino W

  Department Of Applied Physics Osaka University

• TSUDA Muneyuki

  Department of Applied Physics, Osaka University

• Kasai Hideaki

  Department Of Applied Physics Faculty Of Engineering Osaka University

• Kasai Haruo

  Department Of Electronics Chiba University

• Tsuda M

  Graduate School Of Engineering. Osaka University

• Tsuda Muneyuki

  Department Of Applied Physics Osaka University

• Nakanishi Hiroshi

  Department Of Precision Science & Technology And Applied Physics Osaka University

• Nakanishi Hiroshi

  Department Of Electronic Engineering Faculty Of Engineering Yamanashi University:(present Address) Sanken Electric Co. Ltd.

• Dino Wilson

  Department of Applied Physics, Osaka University

• Nakanishi Hiroshi

  Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

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