Fe encapsulation by silicon clusters: Ab initio electronic structure calculations
نویسندگان
چکیده
Ab initio electronic structure calculations based on density functional theory are performed for SinFe clusters to determine stable structures. Our results show that these clusters can form the building block for Feencapsulated Si-nanotubes. The Si10Fe and Si12Fe clusters are found to be very stable, exhibiting large charge transfer, and can lead to Si-based nanotubes of the types Si5nFen21 and Si6nFen21, respectively. The effect of Si encapsulation on the magnetic properties of the Fe atom is also investigated.
منابع مشابه
Physics of the Earth and Planetary Interiors Ab Initio Lattice Dynamics Calculations on the Combined Effect of Temperature and Silicon on the Stability of Different Iron Phases in the Earth's Inner Core
The Earth’s solid inner core consists mainly of iron (Fe), alloyed with lighter elements, such as silicon (Si). Interpretation of seismic anisotropy and layering requires knowledge of the stable crystal structure in the inner core. We report ab initio density functional theory calculations on the free energy and vibrational stability of pure iron and Fe–Si alloys at conditions representative of...
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