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Aleksey E. Kuznetsov
Researcher at Federico Santa María Technical University
Publications - 99
Citations - 4163
Aleksey E. Kuznetsov is an academic researcher from Federico Santa María Technical University. The author has contributed to research in topics: Chemistry & Aromaticity. The author has an hindex of 23, co-authored 77 publications receiving 3598 citations. Previous affiliations of Aleksey E. Kuznetsov include Utah State University & Federal University of São Carlos.
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Computational investigations into the structural and electronic properties of cdnTen(n = 1-17) quantum dots
Muhammad Imran,Muhammad Jawwad Saif,Aleksey E. Kuznetsov,Nazeran Idrees,Javed Iqbal,Asif Ali Tahir +5 more
Abstract: Size-tunability of the electronic and optical properties of semiconductor quantum dots and nanoclusters is due to the quantum size effect, which causes variations in the electronic excitations as the particle boundaries are changed. Recently, CdSe and CdTe quantum dots have been used in energy harvesting devices. Despite these promising practical applications, a complete understanding of the electronic transitions associated with the surfaces of the nanoparticles is currently lacking and is difficult to achieve experimentally. Computational methods could provide valuable insights and allow us to understand the electronic and optical properties of quantum dots and nanoclusters. Hollow cage and endohedral or core–shell cage structures for CdnTen clusters have been reported before. We have performed systematic density functional theory (DFT) studies on the structure and electronic properties of the CdnTen (n = 1–17) clusters. As the number of atoms increases in the CdnTen clusters, the predicted geometries change from simple planar structures to more complicated 3D-structures. Two classes of the most stable structures were elucidated for clusters with n = 10–17: (i) hollow cage structures with an empty center; and (ii) endohedral or core–shell cage structures with one or more atoms inside the cage. Noticeably higher highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps were observed for the hollow cage isomers as compared to the core–shell structures. The highest occupied molecular orbitals of all of the clusters studied were shown to be localized on the surface of the cage for the hollow cage structures, while in the case of the core–shell structures, the HOMO electron densities were found to be distributed both on surface and the interior of the structures. Most of the small size clusters CdnTen (n = 2–9) showed minimal values for the dipole moments (close to zero) owing to the highly ordered and symmetric configurations of these structures. For isomers of the larger clusters (n = 10–17), it was observed that the core–shell structures have higher values for the dipole moments than the hollow cage species because of the highly symmetric structures of the hollow cages. Core–shell cage structures exhibited lower polarizability than the respective hollow cage structures.
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Structural isomerism of Ru(II)-carbonyl complexes : synthesis, characterization and their antitrypanosomal activities.
Marília I.F. Barbosa,Rodrigo S. Corrêa,Tanira Matutino Bastos,Lucas V. Pozzi,Diogo Rodrigo Magalhães Moreira,Javier Ellena,Antonio C. Doriguetto,Rafael G. Silveira,Rafael G. Silveira,Clayton Rodrigues de Oliveira,Aleksey E. Kuznetsov,Valéria R. S. Malta,Milena Botelho Pereira Soares,Milena Botelho Pereira Soares,Alzir A. Batista +14 more
TL;DR: In this paper, the authors showed that the use of a carbonyl ligand provides stability and pharmacological properties to ruthenium/diphosphine/diimine complexes.
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Stability of di-butyl-dichalcogenide-capped gold nanoparticles: experimental data and theoretical insights
Luiz Fernando Gorup,Luiz Fernando Gorup,Bruno Perlatti,Aleksey E. Kuznetsov,Pedro A. P. Nascente,Edison P. Wendler,Alcindo A. Dos Santos,Willyam R.P. Barros,Thiago Sequinel,Isabela de Macedo Tomitao,A.M. Kubo,Elson Longo,Emerson R. Camargo +12 more
TL;DR: In this article, the authors reported the successful synthesis and characterization of gold nanoparticles functionalized with organochalcogenide molecules (dibutyl-disulfide, dibutylon diselenide and Ditelluride).
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Optical properties of small silver clusters supported at MgO
TL;DR: In this paper, structural and optical properties of silver clusters Agn (n=2, 4, 6, 8) at two model support sites of MgO, stoichiometric and FS-center defect, based on density functional theory and embedded cluster model are presented.
Journal ArticleDOI
The role of the heteroatom ( X = Si IV , P V , and S VI ) on the reactivity of {γ-[(H 2 O)Ru III (μ-OH) 2 Ru III (H 2 O)][ X n+ W 10 O 36 ]} (8− n )− with the O 2 molecule
Aleksey E. Kuznetsov,Aleksey E. Kuznetsov,Yurii V. Geletii,Craig L. Hill,Keiji Morokuma,Djamaladdin G. Musaev +5 more
TL;DR: In this article, the effect of the nature of heteroatom X (where X = Si, P and S) on the calculated energies and mechanism of the reaction was elucidated and showed them to be very stable and efficient catalysts for the oxidation of polyoxometalate to O2.