The core-hole excitation spectra-near-edge x-ray absorption spectroscopy (NEXAFS), x-ray emission spectroscopy (XES), and x-ray photoelectron spectroscopy (XPS) shake-up satellites have been simulated at the level of density functional theory for the azafullerene C59N and its derivatives (C59N)(+), C59HN, (C59N)2, and C59N-C60, in which the XPS shake-up satellites were simulated using our developed equivalent core hole Kohn-Sham (ECH-KS) density functional theory approach [B. Gao, Z. Wu, and Y. Luo, J. Chem. Phys. 128, 234704 (2008)] which aims for the study of XPS shake-up satellites of large-scale molecules. Our calculated spectra are generally in good agreement with available experimental results that validates the use of the ECH-KS method in the present work. The nitrogen K-edge NEXAFS, XES, and XPS shake-up satellites spectra in general can be used as fingerprints to distinguish the azafullerene C59N and its different derivatives. Meanwhile, different carbon K-edge spectra could also provide detailed information of (local) electronic structures of different molecules. In particular, a peak (at around 284.5 eV) in the carbon K-edge NEXAFS spectrum of the heterodimer C59N-C60 is confirmed to be related to the electron transfer from the C59N part to the C60 part in this charge-transfer complex.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.4868717 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Atmospheric pressure spatial atomic layer deposition of p-type CuO thin films from copper(II) acetylacetonate and ozone for UV detection.
Dalton Trans
January 2025
Faculty of Materials Science and Engineering, Phenikaa University, Hanoi 12116, Viet Nam.
Cupric oxide (CuO) is a promising p-type semiconducting oxide used in many critical fields, such as energy conversion and storage, and gas sensors, which is attributed to its unique optoelectrical properties and cost-effectiveness. This work successfully deposited amorphous, pinhole-free, ultrathin CuO films using atmospheric pressure spatial atomic layer deposition (SALD) with copper(II) acetylacetonate and ozone as precursors. The growth rate increased from 0.
View Article and Find Full Text PDFThe Configuration Identification of Guanine Molecules Adsorbed on the Si(100) Surface by Using XPS Shake-up Satellites and NEXAFS.
Chemphyschem
October 2024
School of Information, Guizhou University of Finance and Economics, Guiyang, 550025, China.
Bioelectronic devices can be manufactured by organic-inorganic hybrid systems based on biomolecules and silicon semiconductors. The performance of the hybrid systems is largely determined by the adsorption manners of biomolecules on the silicon surface. In this paper, we demonstrated that the X-ray photoelectron spectroscopy (XPS) shake-up satellites and near-edge X-ray absorption fine-structure (NEXAFS) spectra at the carbon K-edges can be used to distinguish the interface of guanine molecules anchored on Si(100) surface.
View Article and Find Full Text PDFCore Hole Effect to Valence Excitations: Tracking and Visualizing the Same Excitation in XPS Shake-Up Satellites and UV Absorption Spectra.
J Chem Theory Comput
July 2024
MIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing, Department of Applied Physics, School of Physics, Nanjing University of Science and Technology, 210094 Nanjing, China.
Introducing a core hole significantly alters the electronic structure of a molecule, and various X-ray spectroscopy techniques are available for probing the valence electronic structure in the presence of a core hole. In this study, we visually demonstrate the influence of a core hole on valence excitations by computing the ultraviolet absorption spectra and the shake-up satellites in X-ray photoelectron spectra for pyrrole, furan, and thiophene, as complemented by the natural transition orbital (NTO) analysis over transitions with and without a core hole. Employing equivalent core hole time-dependent density functional theory (ECH-TDDFT) and TDDFT methods, we achieved balanced accuracy in both spectra for reliable comparative analysis.
View Article and Find Full Text PDFSpin and charge interactions between nanographene host and ferrocene.
Beilstein J Org Chem
May 2024
Graduated School of Science and Engineering, Hosei University, Tokyo 184-8584, Japan.
Ferrocene (FeCp) was introduced as a non-magnetic guest molecule to activated carbon fibers (ACFs) as a nanographene-based host having localized spins originating from zigzag edges of graphene. The introduction of the guest molecule was confirmed by FTIR for ACFs-FeCp introduced at 55 (150) °C (FeCp-ACFs-55(150)). The appearance of satellite Fe peaks and the increase in shake-up peak intensity of the C in the XPS spectrum proved the emergence of charge-transfer host-guest interaction in FeCp-ACFs-150, supported by the red-shift of the G-band in the Raman spectrum.
View Article and Find Full Text PDFCore-Hole Excitation Spectra of the Oxides and Hydrates of Fullerene C and Azafullerene CN.
Molecules
January 2024
School of Information, Guizhou University of Finance and Economics, Guiyang 550025, China.
The interaction of fullerenes and their derivatives with environmental molecules such as oxygen or water was crucial for the rational design of low-dimensional materials and devices. In this paper, the near-edge X-ray absorption fine structure (NEXAFS), X-ray emission spectroscopy (XES) and X-ray photoelectron spectroscopy (XPS) shake-up satellites were employed to distinguish the oxides and hydrates of the fullerene C and azafullerene CN families. The study includes various isomers, such as the open [5,6] and closed [6,6] isomers of CO, CH(OH), C-O-C, CH-O-CH, CN(OH) and CN-O-CN, based on density functional theory.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!