Stability issues in computational screening of carbon nanostructures: illustrations on La endohedrals
Stability issues in computational screening of carbon nanostructures: illustrations on La endohedrals
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碳纳米结构计算筛选中的稳定性问题：La 内面体的说明
DOI：
10.1080/08927022.2017.1321752
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发表时间：
2017
影响因子：
2.1
通讯作者：
Lu Xing
中科院分区：
文献类型：
--
作者：
Slanina Zden?k;Uhl?k Filip;Adamowicz Ludwik;Akasaka Takeshi;Nagase Shigeru;Lu Xing
概述了碳纳米结构计算中经常遇到的三个重要的稳定性问题。三个相对稳定性问题涉及：同分异构体碳簇，非同分异构体金属富勒烯被包裹的金属原子数量不同，但仍被放置在同分异构体碳笼中，以及不同金属被包裹在一个选定的碳笼中的单金属富勒烯。相关的计算方法用基于La及其同系物的内腔体来说明，这些内腔体位于笼中，包括IPR（隔离五边形规则）和非IPR规则，并使用各种DFT处理进行评估。在La同系物中，Ac的包封能仅次于La，位居第二。
Three important stability problems frequently met in calculations of carbon nanostructures are outlined. The three relative-stability issues concern: isomeric carbon clusters, non-isomeric metallofullerenes differing in the number of the encapsulated metal atom yet placed in still isomeric carbon cages, and monometallofullerenes with different metals encapsulated in one selected carbon cage. The related computational approaches are illustrated with endohedrals based on La and its congeners located in, and cages, both IPR (isolated-pentagon rule) and non-IPR ones, evaluated using various DFT treatments. It is also concluded that among the La congeners, Ac can produce the second best encapsulation energy, just after La.