Theoretical investigation of the structural evolution, electronic and magnetic properties of TMSi n − (TM= Mo, W; n = 8-17) clusters

التفاصيل البيبلوغرافية
العنوان: Theoretical investigation of the structural evolution, electronic and magnetic properties of TMSi n − (TM= Mo, W; n = 8-17) clusters
المؤلفون: Kai Wang, Chengwei Hu, Zezhao Jia, Guangjia Yin, Runyu Wang, Lei Ma
بيانات النشر: Research Square Platform LLC, 2023.
سنة النشر: 2023
الوصف: The structural evolution, electronic and magnetic properties of molybdenum and tungsten doped silicon clusters, TMSin− (TM = Mo, W; n = 8-17), have been investigated at density functional theory (DFT) level. The global minimum structure of each cluster has been searched globally based on a homemade genetic algorithm coupled with DFT calculations. The ground-state structure of each cluster has been confirmed by comparing the calculated photoelectron spectrum (PES) with the experimental one. Most sizes of MoSin− and WSin− clusters share the same geometric structures, and very similar electronic and magnetic properties. Small sized (n ≤ 13) clusters always adopt a pentagonal bipyramid TM@Si6 as the structural motif, while the larger sizes prefer a fullerene-type TM@Si14 structure. Compared to CrSin− clusters, the replacement of Cr atom by Mo and W atoms can increase the binding energy by about 0.2 eV and 0.3 eV, respectively. It also reveals that the total magnetic moments of these TMSin− (TM = Mo, W) clusters are all 1 μB, and have similar sources, but with different contributions from that of CrSin− clusters in most sizes.
DOI: 10.21203/rs.3.rs-2900812/v1
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::677ee9727a0d84156b8c3e04ef9359da
https://doi.org/10.21203/rs.3.rs-2900812/v1
Rights: OPEN
رقم الانضمام: edsair.doi...........677ee9727a0d84156b8c3e04ef9359da
قاعدة البيانات: OpenAIRE
الوصف
DOI:10.21203/rs.3.rs-2900812/v1