Structure and stability of endohedral fullerene Sc3N@C80:: A Raman, infrared, and theoretical analysis
Structure and stability of endohedral fullerene Sc3N@C80:: A Raman, infrared, and theoretical analysis
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DOI：
10.1063/1.1399298
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发表时间：
2001-10-08
影响因子：
4.4
通讯作者：
Seifert, G
中科院分区：
文献类型：
--
作者：
Krause, M;Kuzmany, H;Seifert, G
利用温度依赖拉曼光谱和红外光谱以及量子化学[基于密度功能的紧密结合]计算研究了内嵌富勒烯Sc3N@C-80的结构和稳定性。该材料在高达650 K的温度下表现出显著的热稳定性。通过理论和实验均发现了平移和旋转Sc3N模式。这些模式为Sc3N-C-80键的形成提供了直接证据，该键导致理想的I-h-C-80对称性显著降低。根据它们的分裂模式，提出了在单晶胞中具有一个以上分子的晶体结构。根据我们的研究结果：(i)从Sc3N簇到C-80笼的显著电荷转移；（ii）三个Sc-N键的强度；（iii）氮化三钪簇与C-80笼之间的化学键；（iv）较大的HOMO-LUMO间隙是Sc3N@C-80具有高稳定性和丰度的原因。(C) 2001年美国物理研究所。
Structure and stability of endohedral fullerene Sc3N@C-80 were studied by temperature-dependent Raman and infrared spectroscopy as well as by quantum-chemical [density-functional-based tight-binding] calculations. The material showed a remarkable thermal stability up to 650 K. By both theory and experiment, translational and rotational Sc3N modes were found. These modes give a direct evidence for the formation of a Sc3N-C-80 bond which induces a significant reduction of the ideal I-h-C-80 symmetry. From their splitting pattern a crystal structure with more than one molecule in the unit cell is proposed. According to our results: (i) a significant charge transfer from the Sc3N cluster to the C-80 cage; (ii) the strength of three Sc-N bonds; (iii) the chemical bond between triscandium nitride cluster and C-80 cage; and (iv) a large HOMO-LUMO gap are responsible for the high stability and abundance of Sc3N@C-80. (C) 2001 American Institute of Physics.