Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-02-17 , DOI: 10.1016/j.cplett.2018.02.028 Magnus W.D. Hanson-Heine , Michael W. George , Nicholas A. Besley
The non-resonant X-ray emission spectroscopy of fullerenes and carbon nanotubes is studied with density functional theory in conjunction with short-range corrected functionals. For C60 and C70 the X-ray emission spectra are insensitive to modest structural changes, and absorption onto the fullerene cage has the greatest effect with a broader less structured band observed with the high energy π band reduced in intensity. For carbon nanotubes the X-ray emission spectra are shown to be weakly dependent on the length and chirality of the nanotube. However, some variation with the diameter of the tube is observed in both resonant and non-resonant spectra.
中文翻译:
碳富勒烯和纳米管的非共振和共振X射线发射光谱的密度泛函理论计算
富勒烯和碳纳米管的非共振X射线发射光谱学是结合密度泛函理论和短程校正函数进行研究的。对于C 60和C 70X射线发射光谱对适度的结构变化不敏感,并且在富勒烯笼中的吸收具有最大的效果,在较高的能量π下观察到的结构带更宽,结构更窄带强度降低。对于碳纳米管,X射线发射光谱显示出与纳米管的长度和手性之间的弱相关性。然而,在共振和非共振光谱中都观察到管直径的某些变化。