Vibrational spectroscopy and periodic DFT studies of LaMg2PdH7: A material with two types of hydride
Vibrational spectroscopy and periodic DFT studies of LaMg2PdH7: A material with two types of hydride
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LaMg2PdH7 的振动光谱和周期性 DFT 研究：具有两种氢化物的材料
DOI：
10.1016/j.jallcom.2008.02.050
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发表时间：
2009
影响因子：
6.2
通讯作者：
K. Yvon
中科院分区：
文献类型：
--
作者：
S. Parker;Jon W. Taylor;H. Herman;J. Rapin;N. Penin;K. Yvon
对一种安全、可靠和廉价的氢运输方法的需求促使人们在合成新型氢氧化物方面进行了大量的努力。为了指导寻找更好的材料，必须了解这些系统中存在的键合。新合成的材料是LaMg 2 PdH 7，其最佳配方为{La 3 +}{Mg 2 +}2{[PdH 4]4-}{H-}3。因此，氢在形式上既作为游离的氢化物离子也作为共价结合的配体存在。非弹性中子散射（INS），红外和拉曼光谱和周期密度泛函理论（DFT）的组合已被用来模拟的材料。我们发现该材料的离子性低于Ba 2 [PdH 4]，后者也含有[PdH 4]4−。由配位和自由的双金属离子携带的电荷是相似的，这暗示了间隙双金属离子与镧和镁离子之间的相互作用中的共价程度。
The need for a safe, reliable and cheap method for hydrogen transportation has prompted an intense effort in the synthesis of novel hydrides. To direct the search for better materials, it is essential to understand the bonding present in these systems. A newly synthesized material is LaMg2PdH7which is best formulated as {La3+}{Mg2+}2{[PdH4]4−}{H−}3. Thus hydrogen is formally present both as a free hydride ion and also as a covalently bound ligand. The combination of inelastic neutron scattering (INS), infrared and Raman spectroscopies and periodic density functional theory (DFT) has been used to characterise the material. We find that the material is less ionic than Ba2[PdH4], which also contains [PdH4]4−. The charges carried by both the coordinating and free hydrides are similar which hints at a degree of covalency in the interactions between the interstitial hydrides and the lanthanum and magnesium ions.