Theoretical studies on structures and spectral properties for two C₈₆ isomers and their chlorinated derivatives

Theoretical Studies on the Structural and Spectral Properties of Several Classical and Nonclassical C78 Isomers and Its Novel Chlorinated Derivative C78Cl24

“…Therefore, the results show that the influence of different basis sets can be reasonable ignored. According to the previous studies, the BP86 functional and the IGLO-III basis set are suitable for calculating the spectra of carbon-based materials, such as C 40 , 53 C 56 , 54 C 66 , 55 C 84 , 56 C 86 , 57 DNA, nanotubes, etc. The simulated X-ray spectra of these materials were consistent with the experimental results.…”

“…Therefore, the results show that the influence of different basis sets can be reasonable ignored. According to the previous studies, the BP86 functional and the IGLO-III basis set are suitable for calculating the spectra of carbon-based materials, such as C 40 , C 56 , C 66 , C 84 , C 86 , DNA, nanotubes, etc. The simulated X-ray spectra of these materials were consistent with the experimental results. ,, On the basis of the earlier discussion, we used the BP86 functional and the IGLO-III basis set and mainly focused on the spectral differences caused by the difference of isomers.…”

Theoretical characterization of the adsorption configuration of pyrrole on Si(100) surface by x-ray spectroscopy

“…[16][17][18][19] In soft x-ray spectroscopies, x-ray photoelectron spectroscopy (XPS) and the nearedge x-ray absorption fine structure (NEXAFS) spectrum are often used to study the interfacial structure of organic molecular surfaces. [20,21] The XPS involves the ionization of electrons in the nuclear orbit, which can be used to detect the surface chemical composition and the chemical state of elements contained therein, [22,23] and to provide information about the nuclear orbit. NEXAFS involves that the nuclear orbital electrons are excited to the unoccupied orbit, which can offer unoccupied orbital information, and conduct the quantitative and qualitative analysis of the elements through the spectrum generated by the electron transition in the inner layer of the element.…”

Geometric and electronic structures of pyrazine molecule chemisorbed on Si(100) surface by XPS and NEXAFS spectroscopy

“…A series of spectroscopic techniques, such as Raman spectroscopy, infrared(IR) spectroscopy and X-ray spectroscopy [17][18][19] are applied to research the surface of organic functional semiconductors. X-ray spectroscopy corresponding to the excitation or de-excitation process of nuclear orbital electrons of the molecular system is efficient in determining the elemental composition of the material and the chemical state of the elements contained [20][21][22], so it is a useful means to probe the interfacial structure between pyrazine molecule and the silicon surface. Previous studies have demonstrated that the NEXAFS spectra are commonly used to probe electronic structures, which can provide information about the geometric orientation and chemical bonding of adsorbate [23][24][25], and the XPS spectra related to the ionization of nuclear electrons are advisable to detect the composition and chemical state of the involved element.…”