Boron-doped hydrogenated Al3 clusters: A material for hydrogen storage
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- 作者：İskender Muza ; iskender.muz@nevsehir.edu.tr" class="auth_mail" title="E-mail the corresponding author ; Murat Atişb
- 关键词：Aluminoborane clusters ; Stochastic search ; AdNDP ; Chemical bonding ; Hydrogen storage
- 刊名：Journal of Alloys and Compounds
- 出版年：2016
- 出版时间：15 May 2016
- 年：2016
- 卷：667
- 期：Complete
- 页码：275-281
- 全文大小：1213 K
文摘
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The boron-doped hydrogenated Al3 clusters are generated using stochastic search method.
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The energetic and structural stabilities are investigated in detail.
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The chemical bonding analysis is performed by using AdNDP analysis.
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The doping by boron allows development of better aluminum-based metal hydrides.