空间探测C24的理论研究
A Theoretical Investigation of the Possible Detection of C24 in Space
摘要：
天文红外光谱特征在~6.6，9.8和20微米最近被认为是由于平面石墨烯形式的C24碳簇。在这里，我们报告密度泛函理论和耦合簇计算波函数的稳定性，相对能量，和四种不同类型的C24异构体，包括石墨烯和富勒烯形式的红外光谱。本文还讨论了这些带下的振动类型。在这四种异构体中，我们发现C24的石墨烯形式最接近天文数据。
英文摘要：
Astronomical infrared spectral features at ~6.6, 9.8 and 20 micronm have recently been suggested as being due to the planar graphene form of C24 carbon cluster. Here we report density functional theory and coupled cluster calculations on wavefunctions stability, relative energies, and infrared spectra of four different types of C24 isomers, including the graphene and fullerene forms. The types of vibrational motions under these bands are also discussed. Among the four isomers, we find that the astronomical data are best approximated by the graphene form of C24.
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