The European physical journal. D, Atomic, molecular, and optical physics, 2023-06, Vol.77 (6), Article 114
2023
Volltextzugriff (PDF)
Details
- Autor(en) / Beteiligte
- Titel
- Theoretical study of geometry and electronic properties of medium-sized doped clusters Li2Bn0/− (n = 1–12)
- Ist Teil von
- The European physical journal. D, Atomic, molecular, and optical physics, 2023-06, Vol.77 (6), Article 114
- Ort / Verlag
- Berlin/Heidelberg: Springer Berlin Heidelberg
- Erscheinungsjahr
- 2023
- Quelle
- Alma/SFX Local Collection
- Beschreibungen/Notizen
- In this paper, the geometric structure and physicochemical properties of Li 2 B n 0/− (n = 1–12) clusters were investigated using CALYPSO structure prediction software in combination with density functional theory at B3LYP/6-311G level. The results suggest that the doping of Li atoms has a significant effect on the ground state geometry of the B n clusters. The stability changes with the increase in the number of boron atoms. Then two stable ground state structures, Li 2 B 8 and Li 2 B 9 − , are selected for further analyzing their molecular orbitals and bonding properties. It is demonstrated that the stability of the Li 2 B n 0/− (n = 1–12) clusters originates from the s – p hybridization between B–B and Li–B. It is expected that this work can provide some references for future research on boron-based nanomaterials. Graphical abstract
- Sprache
- Englisch
- Identifikatoren
- ISSN: 1434-6060eISSN: 1434-6079DOI: 10.1140/epjd/s10053-023-00668-8Titel-ID: cdi_proquest_journals_2828399705
- Format
- –
- Schlagworte
- Applications of Nonlinear Dynamics and Chaos Theory, Atomic, Atomic properties, Boron, Calypso, Chemical bonds, Clusters, Density functional theory, Ground state, Molecular, Molecular orbitals, Nanomaterials, Optical and Plasma Physics, Physical Chemistry, Physics, Physics and Astronomy, Quantum Information Technology, Quantum Physics, Regular Article – Clusters and Nanostructures, Spectroscopy/Spectrometry, Spintronics