Stable highly doped C60-mSim heterofullerenes: a first principles study of C40Si20, C36Si24, and C30Si30.
Stable highly doped C60-mSim heterofullerenes: a first principles study of C40Si20, C36Si24, and C30Si30.
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DOI：
10.1021/jp058094s
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发表时间：
2005-05
期刊：
影响因子：
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通讯作者：
M. Matsubara;C. Massobrio
中科院分区：
文献类型：
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作者：
M. Matsubara;C. Massobrio
密度泛函理论框架内的几何优化提供了C（40）Si（20）、C（36）Si（24）和C（30）Si（30）稳定的类富勒烯笼状结构的明确证据。在C（40）Si（20）的情况下，广泛的异构体搜索表明，最稳定的排列是Si原子和C原子形成两个不同的均匀子网的排列。对应于空间分离的Si原子组的任何其他配置导致结合能的降低。由于电荷从Si转移到C原子，在相邻的Si和C位置中发现相反的电荷。通过两种物质主要发生3重键合来确保结构稳定性。
Geometry optimization within the framework of density functional theory provides clear evidence of stable fullerene-like cage structures for C(40)Si(20), C(36)Si(24), and C(30)Si(30). In the case of C(40)Si(20), an extensive isomer search shows that the most stable arrangements are those in which the Si atoms and the C atoms form two distinct homogeneous subnetworks. Any other configuration corresponding to spatially separated sets of Si atoms leads to a decrease of the binding energy. Due to charge transfer from Si to C atoms, opposite charges are found in neighboring Si and C sites. Structural stability is ensured via the predominant occurrence of 3-fold bonding for both species.