期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 22, 期 3, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/22/3/035501
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资金
- FCT-Portugal
We investigate the feasibility of assembling the exceptionally stable isovalent X@Si(16) (X = Ti, Zr and Hf) nanoparticles to form new bulk materials. We use first-principles density functional theory. Our results predict the formation of stable, wide band-gap materials crystallizing in HCP structures in which the cages bind weakly, similar to fullerite. This study suggests new pathways through which endohedral cage clusters may constitute a viable means toward the production of synthetic materials with pre-defined physical and chemical properties.
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