التفاصيل البيبلوغرافية
| العنوان: |
On the Precise and Continuous Regulation of the Superatomic and Spectroscopic Behaviors of the Quasi-Cubic W 4 C 4 Cluster by the Oriented External Electric Field |
| المؤلفون: |
Yu-Jing Duan (11873319), Yang Zhao (39052), Shi-Bo Cheng (1812943), Qiang Wei (187077) |
| سنة النشر: |
2021 |
| المجموعة: |
Smithsonian Institution: Digital Repository |
| مصطلحات موضوعية: |
Neuroscience, Biotechnology, Evolutionary Biology, Cancer, Space Science, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, periodic table ), density functional theory, different oeef intensities, 040 au oeef, realizing novel superatoms, pes peaks move, 4 , tunable electronic properties, electronic properties, spectroscopic properties, electronic structures, oeef strength, oeef intensity, traditional models, superhalogen behavior, spectroscopic behaviors, special capability, shift behavior, remarkably increasing, rational design, precisely modulating, precisely adjusting |
| الوصف: |
Designing and realizing novel superatoms with controllable and tunable electronic properties is vital for their potential applications in cluster-assembly nanomaterials. Here, we investigated the effect of the oriented external electric field (OEEF) on the geometric and electronic structures as well as the spectroscopic properties of the quasi-cubic W 4 C 4 cluster by utilizing the density functional theory (DFT) calculations. Compared with traditional models, the OEEF was observed to hold the special capability in continuously and precisely modulating the electronic properties of W 4 C 4 , that is, remarkably increasing its electron affinity (EA) (1.58 eV) to 5.61 eV under the 0.040 au OEEF (larger than any halogen atoms in the periodic table), which possesses the superhalogen behavior. Furthermore, the downward movement of the lowest unoccupied molecular orbital level of the cluster accompanied by the enhancement of the OEEF intensity was demonstrated to be the origin of the EA increment. Additionally, the photoelectron spectra (PES) of W 4 C 4 – were also simulated under different OEEF intensities, where the PES peaks move to a higher energy area following the enhancement of the OEEF strength, exhibiting the blue-shift behavior. These findings observed here open a new avenue in conveniently and precisely adjusting the electronic properties of clusters, which will be beneficial for the rational design of superatoms or superatom-assembled nanomaterials under the external field. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| العلاقة: |
https://figshare.com/articles/journal_contribution/On_the_Precise_and_Continuous_Regulation_of_the_Superatomic_and_Spectroscopic_Behaviors_of_the_Quasi-Cubic_W_sub_4_sub_C_sub_4_sub_Cluster_by_the_Oriented_External_Electric_Field/17430741Test |
| DOI: |
10.1021/acs.jpca.1c08452.s001 |
| الإتاحة: |
https://doi.org/10.1021/acs.jpca.1c08452.s001Test |
| حقوق: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.A3A26719 |
| قاعدة البيانات: |
BASE |
