Core-Hole Excitation Spectra of the Oxides and Hydrates of Fullerene C<sub>60</sub> and Azafullerene C<sub>59</sub>N
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 ph...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-01-01
|
| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/29/3/609 |
| _version_ | 1797318471319552000 |
|---|---|
| author | Xiong Li Shuyi Wang Jingdong Guo Ziye Wu Changrui Guo Shaohong Cai Mingsen Deng |
| author_facet | Xiong Li Shuyi Wang Jingdong Guo Ziye Wu Changrui Guo Shaohong Cai Mingsen Deng |
| author_sort | Xiong Li |
| collection | DOAJ |
| description | 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<sub>60</sub> and azafullerene C<sub>59</sub>N families. The study includes various isomers, such as the open [5,6] and closed [6,6] isomers of C<sub>60</sub>O, C<sub>60</sub>H(OH), C<sub>60</sub>-O-C<sub>60</sub>, C<sub>60</sub>H-O-C<sub>60</sub>H, C<sub>59</sub>N(OH) and C<sub>59</sub>N-O-C<sub>59</sub>N, based on density functional theory. These soft X-ray spectra offered comprehensive insights into the molecular orbitals of these azafullerene molecular groups. The oxygen <i>K</i>-edge NEXAFS, carbon and oxygen <i>K</i>-edge XPS shake-up satellite spectra provided valuable tools for distinguishing oxides or hydrates of fullerene C<sub>60</sub> and azafullerene C<sub>59</sub>N. Our findings could significantly benefit the development of fullerene functional molecular materials and expand the application scope of soft X-ray spectroscopy as a molecular fingerprinting tool for the fullerene family. |
| first_indexed | 2024-03-08T03:51:54Z |
| format | Article |
| id | doaj.art-8f5eb4d6192b47b3ac4523863be83c2e |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-08T03:51:54Z |
| publishDate | 2024-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-8f5eb4d6192b47b3ac4523863be83c2e2024-02-09T15:18:48ZengMDPI AGMolecules1420-30492024-01-0129360910.3390/molecules29030609Core-Hole Excitation Spectra of the Oxides and Hydrates of Fullerene C<sub>60</sub> and Azafullerene C<sub>59</sub>NXiong Li0Shuyi Wang1Jingdong Guo2Ziye Wu3Changrui Guo4Shaohong Cai5Mingsen Deng6College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, ChinaCollege of Big Data and Information Engineering, Guizhou University, Guiyang 550025, ChinaGuizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018, ChinaSchool of Information, Guizhou University of Finance and Economics, Guiyang 550025, ChinaSchool of Information, Guizhou University of Finance and Economics, Guiyang 550025, ChinaSchool of Information, Guizhou University of Finance and Economics, Guiyang 550025, ChinaSchool of Information, Guizhou University of Finance and Economics, Guiyang 550025, ChinaThe 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<sub>60</sub> and azafullerene C<sub>59</sub>N families. The study includes various isomers, such as the open [5,6] and closed [6,6] isomers of C<sub>60</sub>O, C<sub>60</sub>H(OH), C<sub>60</sub>-O-C<sub>60</sub>, C<sub>60</sub>H-O-C<sub>60</sub>H, C<sub>59</sub>N(OH) and C<sub>59</sub>N-O-C<sub>59</sub>N, based on density functional theory. These soft X-ray spectra offered comprehensive insights into the molecular orbitals of these azafullerene molecular groups. The oxygen <i>K</i>-edge NEXAFS, carbon and oxygen <i>K</i>-edge XPS shake-up satellite spectra provided valuable tools for distinguishing oxides or hydrates of fullerene C<sub>60</sub> and azafullerene C<sub>59</sub>N. Our findings could significantly benefit the development of fullerene functional molecular materials and expand the application scope of soft X-ray spectroscopy as a molecular fingerprinting tool for the fullerene family.https://www.mdpi.com/1420-3049/29/3/609azafullereneoxidehydrateNEXAFSXESXPS shake-up |
| spellingShingle | Xiong Li Shuyi Wang Jingdong Guo Ziye Wu Changrui Guo Shaohong Cai Mingsen Deng Core-Hole Excitation Spectra of the Oxides and Hydrates of Fullerene C<sub>60</sub> and Azafullerene C<sub>59</sub>N Molecules azafullerene oxide hydrate NEXAFS XES XPS shake-up |
| title | Core-Hole Excitation Spectra of the Oxides and Hydrates of Fullerene C<sub>60</sub> and Azafullerene C<sub>59</sub>N |
| title_full | Core-Hole Excitation Spectra of the Oxides and Hydrates of Fullerene C<sub>60</sub> and Azafullerene C<sub>59</sub>N |
| title_fullStr | Core-Hole Excitation Spectra of the Oxides and Hydrates of Fullerene C<sub>60</sub> and Azafullerene C<sub>59</sub>N |
| title_full_unstemmed | Core-Hole Excitation Spectra of the Oxides and Hydrates of Fullerene C<sub>60</sub> and Azafullerene C<sub>59</sub>N |
| title_short | Core-Hole Excitation Spectra of the Oxides and Hydrates of Fullerene C<sub>60</sub> and Azafullerene C<sub>59</sub>N |
| title_sort | core hole excitation spectra of the oxides and hydrates of fullerene c sub 60 sub and azafullerene c sub 59 sub n |
| topic | azafullerene oxide hydrate NEXAFS XES XPS shake-up |
| url | https://www.mdpi.com/1420-3049/29/3/609 |
| work_keys_str_mv | AT xiongli coreholeexcitationspectraoftheoxidesandhydratesoffullerenecsub60subandazafullerenecsub59subn AT shuyiwang coreholeexcitationspectraoftheoxidesandhydratesoffullerenecsub60subandazafullerenecsub59subn AT jingdongguo coreholeexcitationspectraoftheoxidesandhydratesoffullerenecsub60subandazafullerenecsub59subn AT ziyewu coreholeexcitationspectraoftheoxidesandhydratesoffullerenecsub60subandazafullerenecsub59subn AT changruiguo coreholeexcitationspectraoftheoxidesandhydratesoffullerenecsub60subandazafullerenecsub59subn AT shaohongcai coreholeexcitationspectraoftheoxidesandhydratesoffullerenecsub60subandazafullerenecsub59subn AT mingsendeng coreholeexcitationspectraoftheoxidesandhydratesoffullerenecsub60subandazafullerenecsub59subn |