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AlmNin (m+n=2–4)二元合金团簇结构和稳定性的密度泛函研究
Structure and stabilities of AlmNin (m+n=2–4) clusters wtith density functional theory
摘要点击 157  全文点击 54  投稿时间:2016-01-13  修订日期:2016-02-26
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DOI编号  
中文关键词   密度泛函  基态结构  团簇  稳定性
英文关键词   DFT  Ground state  Cluster  Stability
基金项目   哈尔滨学院青年基金
作者单位E-mail
苏春艳 哈尔滨学院理学院物理系 scyhfy123@126.com 
梁红 哈尔滨学院理学院物理系  
蒿凤有 东北林业大学物理系  
中文摘要
    在密度泛函理论的B3PW91水平上, 优化计算了AlmNin (m+n=2–4)团簇的几何结构、团簇基态的结合能、最高占据轨道与最低空轨道之间的能级间隙和可能的分离能. 结果表明, 随着团簇尺寸的增加, 能级间隙呈现奇偶振荡规律; Al2Ni2团簇具有最高的结合能, 易分离成Ni原子和Al2Ni团簇; 含Al的合金团簇最易先分离出一个Al原子, 而含Ni的合金团簇没有这种趋势.
英文摘要
    All possible geometrical structures of AlmNin (m+n=2–4) alloying clusters were optimized at B3PW91 level in density functional theory (DFT). For the lowest energy structures of AlmNin (m+n=2–4) clusters, the binding energies, the highest occupied molecular orbital energy levels, the lowest unoccupied molecular orbital energy levels and energy gaps have been calculated. The possible dissociation channels and the corresponding dissociation energies are also analyzed. The results show that the energy gap follows the odd-even oscillate pattern with increasing size; Al2Ni2 has the largest binding energies, which dissociates to Ni and Al2Ni cluster easily; Al–contained clusters prefer to fragment to give one Al atom first, while Ni–contained species have no priority for either Ni to dissociation first.

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