论文标题
对在空间中可能检测C24的理论研究
A Theoretical Investigation of the Possible Detection of C24 in Space
论文作者
论文摘要
最近有人建议在〜6.6、9.8和20 micronm处的天文红外光谱特征是由于C24碳簇的平面石墨烯形式所致。在这里，我们报告了在波形稳定性，相对能量和红外光谱中的密度功能理论和耦合群集计算，包括四种不同类型的C24异构体，包括石墨烯和富勒烯形式。还讨论了这些频段下振动运动的类型。在四个异构体中，我们发现天文数据最好通过C24的石墨烯形式近似。
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.
