Clusters Encapsulated in Endohedral Metallofullerenes: How Strained Are They?
Clusters Encapsulated in Endohedral Metallofullerenes: How Strained Are They?
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DOI：
10.1021/ja4122582
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发表时间：
2014-03-19
影响因子：
15
通讯作者：
Popov, Alexey A.
中科院分区：
文献类型：
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作者：
Deng, Qingming;Popov, Alexey A.
金属富勒烯中的内嵌簇可以根据主体碳笼的尺寸和形状在广泛的几何参数范围内变化。显然，团簇的扭曲可能会增加其能量，甚至破坏整个团簇富勒烯分子的稳定性。然而，由于缺乏合适的计算方案，无法对团簇应变能的大小进行直接评估，该方案可以使团簇和富勒烯畸变解耦，从而估计各个成分。在这项工作中，我们提供了一种简单而有效的方案来计算内嵌金属富勒烯（EME）中的簇畸变能量。使用该方案，我们分析了具有氮化物、硫化物和碳化物簇以及不同金属原子（Sc、Y、Ti）的三类 EMF 的畸变。
Endohedral clusters in metallofullerenes can vary in a broad range of geometrical parameters following the size and shape of the host carbon cage. Obviously, distortions of the cluster may increase its energy and even destabilize the whole clusterfullerene molecule. However, direct evaluation of the magnitude of cluster strain energies has not been done because of the lack of a suitable computational scheme that would allow one to decouple cluster and fullerene distortions and hence estimate individual components. In this work we offer a simple and efficient scheme to calculate cluster distortion energies in endohedral metallofullerenes (EMEs). Using this scheme, we analyze distortions in three classes of EMFs with nitride, sulfide, and carbide clusters and different metal atoms (Sc, Y, Ti).