التفاصيل البيبلوغرافية
| العنوان: |
Structural and Electronic Properties of LaSi n –/0 ( n = 2–6) Clusters: Anion Photoelectron Spectroscopy and Density Functional Calculations |
| المؤلفون: |
Wen-Shuai Dai (11797602), Bin Yang (103252), Shuai-Ting Yan (4394983), Hong-Guang Xu (1485034), Xi-Ling Xu (1597006), Wei-Jun Zheng (1293669) |
| سنة النشر: |
2021 |
| المجموعة: |
Smithsonian Institution: Digital Repository |
| مصطلحات موضوعية: |
Biophysics, Biochemistry, Physiology, Biotechnology, Ecology, Immunology, Cancer, Hematology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, zz tensor component, vertical detachment energies, isochemical shielding surfaces, la atom face, density functional calculations, triangular pyramid structure, anion photoelectron spectroscopy, 2 – 6, 6 , 3 , 5 , v <, theoretical calculations, n <, la atoms, c <, sub ><, >, >< sub |
| الوصف: |
The structures and electronic properties of LaSi n – ( n = 2–6) anions and their neutral counterparts were investigated by anion photoelectron spectroscopy and theoretical calculations. The vertical detachment energies of the most stable structures of LaSi n – ( n = 2–6) were measured to be 1.28, 1.58, 2.30, 2.05, and 2.91 eV, respectively. The lowest-energy isomer of LaSi 2 – is an isosceles triangle with a C 2 v symmetry. For LaSi 3–6 – clusters, the most stable isomers are polyhedrons with La atom face-capping the Si n frameworks. The lowest-energy structures of neutral LaSi 2,4,5 clusters are similar to their anionic counterparts. The most stable isomer of neutral LaSi 3 is a planar structure with C 2 v symmetry, which is different from the triangular pyramid structure of LaSi 3 – anion. The lowest-energy isomer of LaSi 6 – is a C 5 v symmetric pentagonal bipyramid structure, while for neutral LaSi 6 cluster, the C 5 v structure is not the most stable one. The natural population analysis showed that there is electron transfer from La atoms to Si atoms in LaSi n –/0 ( n = 2–6). The ZZ tensor component in isochemical shielding surfaces and the anisotropy of the induced current density analyses indicate that the most stable isomer of LaSi 6 – has aromaticity. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| Relation: |
https://figshare.com/articles/journal_contribution/Structural_and_Electronic_Properties_of_LaSi_sub_i_n_i_sub_sup_0_sup_i_n_i_2_6_Clusters_Anion_Photoelectron_Spectroscopy_and_Density_Functional_Calculations/17129964 |
| DOI: |
10.1021/acs.jpca.1c08487.s001 |
| الاتاحة: |
https://doi.org/10.1021/acs.jpca.1c08487.s001 |
| Rights: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.FBC52B97 |
| قاعدة البيانات: |
BASE |