【摘 要】
：
Similar to the carbon cage fullerenes, nanoscale spherical space in the medium-sized boron-mtride fullerene cage should be able to form embedded compound wi
【出 处】
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2012 Postdoctoral Symposium of China on Materials Science &a
论文部分内容阅读
Similar to the carbon cage fullerenes, nanoscale spherical space in the medium-sized boron-mtride fullerene cage should be able to form embedded compound within the embedded atom.The studies of this field are still in a fledging period both theoretical and applied research.Employed the the first principles method, we investigated serials of embedded compounds M@BnNn (n =12, 16, 20, 24, 28) constructed with medium-sized boron-nitride fullerene cage and each M atom in the first, second, third and fourth periods of the Periodic Table..We constructed and optimized the structure of M@BnNn (n =12, 16, 20, 24, 28) embedded compounds.We found that the embedded compound consisted of an electronegative embedded atom and electropositive boron-nitride fullerene cage is relatively stable, on the contrary, when embedded atom is positive and boron-nitride fullerene cage is negative, the embedded compound is relatively unstable.
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