دورية أكاديمية
MB38(M=Be and Zn): A Quasi-Planar Structure Rather Than A Core-Shell Octahedral Borospherene Structure.
| العنوان: | MB38(M=Be and Zn): A Quasi-Planar Structure Rather Than A Core-Shell Octahedral Borospherene Structure. |
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| المؤلفون: | Li SX; Guizhou Education University, School of Physics and Electronic Science, No.115, Gaoxin Road, Wudang District, 550018, Guiyang, CHINA., Yang YJ; Guizhou Education University, School of Physics and Electronic Science, CHINA., Wang DY; Guizhou Education University, School of Physics and Electronic Science, CHINA., Chen DL; Guizhou Education University, School of Physics and Electronic Science, CHINA. |
| المصدر: | Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2024 Jul 14, pp. e202400488. Date of Electronic Publication: 2024 Jul 14. |
| Publication Model: | Ahead of Print |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Wiley-VCH Verlag Country of Publication: Germany NLM ID: 100954211 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1439-7641 (Electronic) Linking ISSN: 14394235 NLM ISO Abbreviation: Chemphyschem Subsets: MEDLINE |
| أسماء مطبوعة: | Original Publication: Weinheim, Germany : Wiley-VCH Verlag, c2000- |
| مستخلص: | In a recent paper (ChemPhysChem, 2023, 24, e202200947), based on the results computed using DFT method, the perfect core-shell octahedral configuration Be@B38 and Zn@B38 was reported to be the global minima of the MB38(M=Be and Zn) clusters. However, this paper presents the lower energy structures of MB38(M=Be and Zn) clusters as a quasi-planar configuration, the Be atom is found to reside on the convex surface of the quasi-planar B38 isomer, while the Zn atom tends to be attached to the top three B atoms of the quasi-planar B38 isomer. Our results show that quasi-planar MB38(M=Be and Zn) at DFT method have lower energy than core-shell octahedral configuration M@B38(M=Be and Zn). Natural atomic charges, valence electron density, electron localization function (ELF) analyses identify the MB38(M=Be and Zn) to be charge transfer complexes (Be2+B382-and Be1+B381-) and suggest primarily the electrostatic interactions between doped atom and B38 fragment. The photoelectron spectra of the corresponding anionic structures were simulated, providing theoretical basis for future structural identification. (© 2024 Wiley‐VCH GmbH.) |
| فهرسة مساهمة: | Keywords: Boron cluster; MB38 (M= Be and Zn); quasi-planar structure; spectra |
| تواريخ الأحداث: | Date Created: 20240715 Latest Revision: 20240715 |
| رمز التحديث: | 20240715 |
| DOI: | 10.1002/cphc.202400488 |
| PMID: | 39005001 |
| قاعدة البيانات: | MEDLINE |
Full Text Finder | تدمد: | 1439-7641 |
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| DOI: | 10.1002/cphc.202400488 |