| Full text | |
| Author(s): |
Fonseca, Giovana, V
;
Fernandes, Gabriel F. S.
;
Machado, Francisco B. C.
;
Ferrao, Luiz F. A.
Total Authors: 4
|
| Document type: | Journal article |
| Source: | Journal of Molecular Modeling; v. 28, n. 10, p. 8-pg., 2022-10-01. |
| Abstract | |
Clusters are physical entities composed of a few to thousands of atoms with capabilities to develop novel materials, like cluster-assembled materials. In this sense, knowing the electronic structure and physicochemical properties of the isolated clusters can be useful to understand how they interact with other chemical species by intermolecular forces, as free, embedded, and saturated clusters, and by intramolecular forces, acting as support clusters. In this way, in the present work, the electronic structure and physicochemical properties of metal oxide nanoclusters (MgO, Al2O3, SiO2, and TiO2) were studied by highly correlated molecular quantum chemistry methods. Through the electronic state's characterization, a semiconductor aspect was found for the titania oxide nanocluster (T-e < 0.8 eV) while the other agglomerates showed a characteristic of insulating material (T-e > 3.3 eV). From the stability index, the following stability order can be characterized: (SiO2)(4) > (Al2O3)(4) > (MgO)(4) > (TiO2)(3). Initial information of intermolecular and intramolecular forces caused by the studied clusters was calculated through the relative electrophilicity index, which classified the (MgO)(4) and (TiO2)(3) clusters as the more reactive ones, in which the (MgO)(4) cluster was identified as a nucleophilic species, while the (TiO2)(3) cluster as an electrophilic molecule. (AU) | |
| FAPESP's process: | 19/03729-8 - Theoretical and experimental development of energetic materials applied to chemical propulsion |
| Grantee: | Luiz Fernando de Araújo Ferrão |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 19/25105-6 - Polycyclic aromatic hydrocarbons (PAH's): doping, vacancy, reactivity, excited states: a multiconfigurational approach |
| Grantee: | Francisco Bolivar Correto Machado |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 18/22669-3 - Electronic Structural Engineering in the design of catalysts applied to hybrid propulsion rocket engines |
| Grantee: | Gabriel Freire Sanzovo Fernandes |
| Support Opportunities: | Scholarships in Brazil - Doctorate |