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首页> 外文期刊>Physical review. B, Condensed Matter And Materials Physics >Electronic and vibrational properties of γ-AlH_3
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Electronic and vibrational properties of γ-AlH_3

机译：γ-AlH_3的电子和振动性质

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摘要

Aluminum hydride (alane) A1H_3 is an important material in hydrogen storage applications. It is known that A1H_3 exists in multiply forms of polymorphs, where α-AlH_3 is found to be the most stable with a hexagonal structure. Recent experimental studies on γ-AlH_3 reported an orthorhombic structure with a unique double-bridge bond between certain Al and H atoms. This was not found in α-AlH_3 or other polymorphs. Using density functional theory, we have investigated the energetics, and the structural, electronic, and phonon vibrational properties for the newly reported γ-AlH_3 structure. The current calculation concludes that γ-AlH_3 is less stable than α-AlH_3 by 1.2 KJ/mol, with the zero-point energy included. Interesting binding features associated with the unique geometry of γ-AlH_3 are discussed from the calculated electronic properties and phonon vibrational modes. The binding of H-s with higher energy Al-p,d orbitals is enhanced within the double-bridge arrangement, giving rise to a higher electronic energy for the system. Distinguishable new features in the vibrational spectrum of γ-AlH_3 were attributed to the double-bridge and hexagonal-ring structures.
机译：氢化铝（烷烃）AlH_3是储氢应用中的重要材料。已知A1H_3以多晶型物的多种形式存在，其中发现α-AlH_3具有六边形结构最稳定。最近对γ-AlH_3的实验研究报告了一种正交晶结构，在某些Al和H原子之间具有独特的双桥键。在α-AlH_3或其他多晶型物中未发现此现象。使用密度泛函理论，我们研究了新报道的γ-AlH_3结构的能量，结构，电子和声子的振动性质。当前的计算得出结论，包括零点能量在内，γ-AlH_3的稳定性比α-AlH_3低1.2 KJ / mol。从计算出的电子性质和声子振动模式讨论了与γ-AlH_3的独特几何结构相关的有趣的结合特征。 H-s与更高能量的Al-p，d轨道的结合在双桥结构中得到增强，从而为系统带来了更高的电子能量。 γ-AlH_3振动光谱中的新特征可归因于双桥和六角环结构。

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