Abstract
AbstractThe ground‐state structures of europium‐doped Si nanocluster and their anions EuSin0/− (n = 11‐18) are verified by using the ABCluster unbiased global search technique married with density functional theory methods and matching of simulated and experimental photoelectron spectroscopy. The results revealed that structural growth pattern for neutral and anionic nanoclusters is from Eu‐substitutional to Eu‐linked structure starting from n = 13 and 12, respectively. The natural population analysis showed that the 4f electrons of Eu atom in EuSin0/− (n = 11‐18) hardly participate in bonding, resulting the total magnetic moments are 7 and 8 μB, respectively. The highest occupied molecular orbital‐lowest unoccupied molecular orbital gap and average bond energies of EuSin0/− (n = 11‐18) have also been calculated respectively to examine their thermodynamic and chemical stability. The result showed that EuSi15 nanocluster possesses good thermodynamic and chemical stability, which may make it as the most suitable building blocks for novel functional nanomaterials.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
