Structural evolution and electronic properties of pure and semiconductor atom doped in clusters : Inn - , Inn Si- , and Inn Ge- (n = 3-16)
© 2022 Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 43(2022), 29 vom: 05. Nov., Seite 1978-1984 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2022
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article density functional theory global search indium clusters structural evolution superatoms |
| Zusammenfassung: | © 2022 Wiley Periodicals LLC. The bonding and electronic properties of Inn - , Inn Si- , and Inn Ge- (n = 3-16) clusters have been computationally investigated. An intensive global search for the ground-state structures of these clusters were conducted using the genetic algorithm coupled with density functional theory (DFT). The ground-state structures of these clusters have been identified through the comparison between simulated photoelectron spectra (PES) of the found lowest-energy isomers and the experimentally measured ones. Doping semiconductor atom (Si or Ge) can significantly change the structures of the In clusters in most sizes, and the dopant prefers to be surrounded by In atoms. There are three structural motifs for Inn X- (X = Si, Ge, n = 3-16), and the transition occurs at sizes n = 5 and 13. All Inn Si- and Inn Ge- share the same configurations and similar electronic properties except for n = 8. Among all above studied clusters, In13 - stands out with the largest vertical detachment energy (VDE), HOMO-LUMO gap, (Eb ) and second order energy difference Δ2 E due to its closed electronic shell of (1S)2 (1P)6 (1D)10 (2S)2 (1F)14 (2P)6 . Similarly, the neutral In12 X (X = Si, Ge) clusters are also identified as superatoms but with electronic configuration of (1S)2 (1P)6 (2S)2 (1D)10 (1F)14 (2P)6 |
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| Beschreibung: | Date Revised 30.09.2022 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26998 |