Diversity in electronic structure and vibrational properties of fullerene isomers correlates with cage curvature
Diversity in electronic structure and vibrational properties of fullerene isomers correlates with cage curvature
复制标题
DOI：
10.1016/j.carbon.2016.01.015
复制
发表时间：
2016-04
期刊：
影响因子：
10.9
通讯作者：
H. Witek;S. Irle
中科院分区：
文献类型：
--
作者：
H. Witek;S. Irle
对C32和C86富勒烯的五边形/六边形异构体的理论研究表明，富勒烯笼的表面曲率决定了电子结构和振动性质的多样性，而不是由整体键网络拓扑结构决定的.后者在小的、高度受限的富勒烯笼中起着更大的作用，而在较大的异构体中可以安全地忽略。红外和拉曼光谱的选择规则是例外的起源，从这个模式对应于高点群对称的富勒烯笼的键拓扑结构。所提供的数据符合常识，即区分较大富勒烯的各种异构体可能构成困难的实验任务。
A theoretical study of pentagon/hexagon-bearing isomers of the C32and C86fullerenes suggests that the diversity in electronic structure and vibrational properties is determined by the surface curvature of the fullerene cage rather than by the global bond network topology. The latter plays a greater role in small, highly constrained fullerene cages, while it can be safely ignored in the case of larger isomers. Selection rules of infrared and Raman spectroscopy are the origin for exceptions from this pattern for bond topologies corresponding to high point-group symmetries of the fullerene cage. The presented data conforms to the common knowledge that discriminating between various isomers of larger fullerenes can constitute a difficult experimental task.