Theoretical study of endohedral C36 and its dimers.
Theoretical study of endohedral C36 and its dimers.
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DOI：
10.1021/jp055850l
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发表时间：
2006-03
期刊：
影响因子：
--
通讯作者：
H. Kang
中科院分区：
文献类型：
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作者：
H. Kang
用密度泛函理论计算了C（36）对锂和碳原子的包裹能，发现它们可以被包裹在C（36）中。具体地说，尽管C（36）的空腔尺寸较小（70%），但它们可以比C（60）更好地封装在C（36）中。在C@C（36）中，包封的碳原子与笼的碳原子形成共价键，这与N@C（60）的情况相反。预计两种异构体处于涉及自旋淬灭和生成的平衡。Li@C（36）和C@C（36）预期以具有非内嵌富勒烯的二聚体的形式存在，即，作为Li@C（36）-C（36）和C@C（36）-C（36）。发现前者有三种稳定的异构体（A、B和C）。A与C之间以及B与C之间的平衡伴随着两个富勒烯单元之间的自旋转移，而A与B之间的平衡不伴随。C@C（36）-C（36）中的两种稳定异构体形成伴随自旋猝灭和生成的平衡，使得二聚体潜在地可用于分子器件。
It is found that atoms of lithium and carbon can be encapsulated in C(36) on the basis of the calculation of their encapsulation energies using density functional theory. Specifically, they can be encapsulated in C(36) better than in C(60) despite the smaller (70%) cavity size of the former. In C@C(36), the encapsulated carbon atom forms covalent bonds with the carbon atoms of the cage, which is in contrast with the case of N@C(60.) Two isomers are expected to be in an equilibrium which involves spin quenching and generation. Li@C(36) and C@C(36) are expected to exist in the form of dimers with nonendohedral fullerenes, i.e., as Li@C(36)-C(36) and C@C(36)-C(36). Three stable isomers were found for the former (A, B, and C). Equilibrium between A and C as well as that between B and C is accompanied by spin transfer between two fullerene units, while that between A and B is not. The two stable isomers in C@C(36)-C(36) form an equilibrium accompanied by spin quenching and generation, allowing the dimer to be potentially useful for molecular devices.