Details

Autor(en) / Beteiligte

• Zhou, DeHui
• Hu, YanFei
• Li, QingYang
• Zhang, XinCheng
• Wang, Qian
• Yuan, YuQuan
• Wei, MiaoDan

Titel

Probing the structural evolution and charge properties of boron clusters doped with two alkaline earth metal atoms Be, Mg, Ca, and Sr

Ist Teil von

• Physics letters. A, 2024-06, Vol.509, p.129503, Article 129503

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2024

Quelle

Access via ScienceDirect (Elsevier)

Beschreibungen/Notizen

• •We conducted a comprehensive search for the global minimum structures of the M2B160/- (M=Be, Mg, Ca, Sr) clusters.•The PES of the M2B160/- (M=Be, Mg, Ca, Sr) clusters have been simulated.•It is discussed infrared absorption and Raman scattering spectra of M2B160/- (M=Be, Mg, Ca, Sr) .•The binding characteristics of cluster M2B160/- (M=Be, Mg, Ca, Sr) are analyzed. In this work, the structure and physicochemical properties of M2B160/- (M=Be, Mg, Ca, Sr) clusters were explored using the CALYPSO combined with DFT method. The study reveals that atomic doping leads to significant changes in the structure of B16, with the ground-state structure of Sr2B16 exhibiting higher symmetry C4V. The addition of extra electrons notably affects the stability of these clusters, and molecular orbital studies on the cluster system indicate that s and p orbitals dominate. Through localized orbital studies on Sr2B16 clusters, the presence of hybridization between s and p orbitals enhancing the stability of the cluster was confirmed.