Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes.

摘要: The lack of good understanding on the electronic structure individual carbon nanotubes severely limited applications nanotubes. By employing density functional theory in combination with equivalent core hole approximation, we are able to provide near edge x-ray absorption fine (NEXAFS) spectra all possible single walled (SWCNTs) diameters below 1.45 nm. It is shown that π∗ edges NEXAFS SWCNTs converged already at length 3 nm, while a description full can only be obtained after 7 A recent high resolution experimental spectrum bundle 1.37±0.08 nm has been successfully assigned by calculations. Noticeable chirality and diameter dependence have identified for simulated spectra. collection calculated serves as useful reference identification