Academic Journal
Electronic Structure of Pentagonal Carbon Nanocones: An ab Initio Study
| العنوان: | Electronic Structure of Pentagonal Carbon Nanocones: An ab Initio Study |
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| المؤلفون: | Samuel Henrique Mattoso, Véronique Brumas, Stefano Evangelisti, Giovanna Fronzoni, Thierry Leininger, Mauro Stener |
| سنة النشر: | 2023 |
| مصطلحات موضوعية: | Biophysics, Biochemistry, Pharmacology, Biotechnology, Ecology, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, ab initio study, adsorption energies oscillate, lithium adsorption energy, good electron acceptor, smaller ionization potential, pentagonal carbon nanocones, carbon nanocones, ionization potential, ionization energy, adsorption capability, pentagonal tip, wave function, v <, state nature, reasoning behind, nanocone size, ionic forms, intimate connection, geometric characteristics, fluorine atom, electronic structure, electronic configuration, electron affinity |
| الوصف: | In this work, we investigate the electronic structure of a particular class of carbon nanocones having a pentagonal tip and C 5 v symmetry. The ground-state nature of the wave function for these structures can be predicted by the recently proposed generalized Hückel rule that extends the original Hückel rule for annulenes to this class of carbon nanocones. In particular, the structures here considered can be classified as closed-shell or anionic/cationic closed-shells, depending on the geometric characteristics of the cone. The goal of this work is to assess the relationship between the electronic configuration of these carbon nanocones and their ability to gain or lose an electron as well as their adsorption capability. For this, the geometry of these structures in the neutral or ionic forms, as well as systems containing either one lithium or fluorine atom, was optimized at the DFT/B3LYP level. It was found that the electron affinity, ionization potential, and the Li or F adsorption energy present an intimate connection to the ground-state wave function character predicted by the generalized Hückel rule. In fact, a peculiar oscillatory energy behavior was discovered, in which the electron affinity, ionization energy, and adsorption energies oscillate with an increase in the nanocone size. The reasoning behind this is that if the anion is closed-shell, then the neutral nanocone will turn out to be a good electron acceptor, increasing the electron affinity and lithium adsorption energy. On the other hand, in the case of a closed-shell cation, this means that the neutral nanocone will easily lose an electron, leading to a smaller ionization potential and higher fluorine adsorption energy. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | unknown |
| Relation: | https://figshare.com/articles/journal_contribution/Electronic_Structure_of_Pentagonal_Carbon_Nanocones_An_ab_Initio_Study/24527880 |
| DOI: | 10.1021/acs.jpca.3c05062.s001 |
| الاتاحة: | https://doi.org/10.1021/acs.jpca.3c05062.s001 https://figshare.com/articles/journal_contribution/Electronic_Structure_of_Pentagonal_Carbon_Nanocones_An_ab_Initio_Study/24527880 |
| Rights: | CC BY-NC 4.0 |
| رقم الانضمام: | edsbas.D9AA42E |
| قاعدة البيانات: | BASE |
| DOI: | 10.1021/acs.jpca.3c05062.s001 |
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