Pressure-Induced Metallization of Li+-Doped Hydrogen Clusters

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• 作者：Ruben Santamaria ; Xim Bokhimi ; Jacques Soullard ; Julius Jellinek
• 刊名：The Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：July 11, 2013
• 年：2013
• 卷：117
• 期：27
• 页码：5642-5649
• 全文大小：452K
• 年卷期：v.117,no.27(July 11, 2013)
• ISSN：1520-5215

文摘

Endohedrally encapsulated hydrogen clusters doped with inert helium (H₂₄He) and ionic lithium (H₂₄Li⁺) are investigated. The confinement model is a nanoscopic analogue of the experimental compression of solid hydrogen. The structural and electronic properties of the doped hydrogen clusters are determined under the effects of pressure. The results are compared with these of the isoelectronic (pure) hydrogen counterpart H₂₆ under similar physical conditions. Pressure increase rates with respect to H₂₆ of approximately 1.1 are observed with the insertion of helium or lithium. The changes of geometrical structures and HOMO鈥揕UMO gap energies with the pressure point out the pressure-induced metallization of the Li⁺-doped cluster. The computations are done using density functional theory in the form implemented for molecules; they include zero-point energy effects and, to our best knowledge, are the first of their kind.