期刊
PHYSICAL REVIEW LETTERS
卷 105, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.105.045901
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资金
- MICINN [FIS2008-02238]
- Generalitat de Catalunya [2009SGR1041]
- XRQTC
- ICREA Funding Source: Custom
Multicenter bonding is shown to be able to dramatically reduce atomic transport barriers in solids. Theoretical analysis of H atoms in a nanoporous polymorph of ZnO (SOD-ZnO) shows intercage hopping to be aided by four-center bonds which: (i) radically reduce the sterically hindered H-transport barrier to be close to that found in Pd membranes, and (ii) induce p doping. SOD-ZnO is also shown to be thermodynamically favored under triaxial tension and selective for encapsulating weakly perturbed H atoms. Such materials have potential use in atomic transport, control, and purification.
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