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Theoretical prediction of the structure, thermodynamic stability, electronic, and reactivity properties of nanoclusters

Abstract

The development of new catalysts is a constant goal in catalysis, which affects the productionof an infinity number of industrialized products. Thus, there is a great interest tounderstand, predict, and tune the physical and chemical properties of catalyst compounds,which is an essencial step to design new materials that can help to improve the turn overof chemical reactions and decrease production cost. Along two decades, a large number ofachievements have been made in the field of nanoscience, and nowadays, it is possible to controlthe synthesis of transition-metal (TM) nanoclusters as a function of size (atom by atom),shape, and composition. However, our atom-level understanding of the atomic structure, thermodynamicstability, electronic, and reactivity properties of TM nanoclusters as a functionof size is far from satisfactory due to the challenges to study nano systems, e.g., What isthe atomic structure of a binary TM composed by 48 Pt and 35 Au atoms in gas-phase andunder environmental condictions? Over the years, computational material science based onAb-Initio (First-Principles) calculations have made significant progress with the developmentsof theoretical approaches and algorithms adapted for modern computer architectures, whichhave been widely employed to obtain an atom-level understanding of physical and chemicalprocessess in material science. (AU)

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Scientific publications (12)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
CEZAR, HENRIQUE M.; RONDINA, GUSTAVO G.; DA SILVA, JUAREZ L. F.. Parallel tempering Monte Carlo combined with clustering Euclidean metric analysis to study the thermodynamic stability of Lennard-Jones nanoclusters. Journal of Chemical Physics, v. 146, n. 6, . (13/21045-2, 12/20890-8)
BASTOS, CARLOS M. O.; SABINO, FERNANDO P.; SIPAHI, GUILHERME M.; DA SILVA, JUAREZ L. F.. A comprehensive study of g-factors, elastic, structural and electronic properties of III-V semiconductors using hybrid-density functional theory. Journal of Applied Physics, v. 123, n. 6, . (13/21045-2)
SABINO, FERNANDO P.; OLIVEIRA, LUIZ N.; WEI, SU-HUAI; DA SILVA, JUAREZ L. F.. Tuning the optical bandgap in multi-cation compound transparent conducting-oxides: The examples of In2ZnO4 and In4Sn3O12. Journal of Applied Physics, v. 123, n. 5, . (13/21045-2)
GUEDES-SOBRINHO, DIEGO; CHAVES, ANDERSON S.; PIOTROWSKI, MAURICIO J.; DA SILVA, JUAREZ L. F.. Density functional investigation of the adsorption effects of PH3 and SH2 on the structure stability of the Au-55 and Pt-55 nanoclusters. Journal of Chemical Physics, v. 146, n. 16, . (13/15112-9, 13/21045-2)
SABINO, FERNANDO P.; BESSE, RAFAEL; OLIVEIRA, LUIZ NUNES; WEI, SU-HUAI; DA SILVA, JUAREZ L. F.. Origin of and tuning the optical and fundamental band gaps in transparent conducting oxides: The case of M2O3(M = Al, Ga, In). Physical Review B, v. 92, n. 20, . (13/21045-2)
SABINO, F. P.; DE OLIVEIRA, LUIZ NUNES; DA SILVA, JUAREZ L. F.. Role of atomic radius and d-states hybridization in the stability of the crystal structure of M2O3 (M = Al, Ga, In) oxides. PHYSICAL REVIEW B, v. 90, n. 15, p. 7-pg., . (13/21045-2)
SABINO, FERNANDO P.; BESSE, RAFAEL; OLIVEIRA, LUIZ NUNES; WEI, SU-HUAI; DA SILVA, JUAREZ L. F.. Origin of and tuning the optical and fundamental band gaps in transparent conducting oxides: The case of M2O3(M = Al, Ga, In). Physical Review B, v. 92, n. 20, p. 7-pg., . (13/21045-2)
FERNANDEZ, PABLO S.; GOMES, JANAINA FERNANDES; ANGELUCCI, CAMILO A.; TERESHCHUK, POLINA; MARTINS, CAUE A.; CAMARA, GIUSEPPE A.; MARTINS, MARIA E.; DA SILVA, JUAREZ L. F.; TREMILIOSI-FILHO, GERMANO. Establishing a Link between Well-Ordered Pt(100) Surfaces and Real Systems: How Do Random Superficial Defects Influence the Electro-oxidation of Glycerol?. ACS CATALYSIS, v. 5, n. 7, p. 4227-4236, . (13/13749-0, 13/21045-2, 13/16930-7, 14/01362-6)
SABINO, FERNANDO P.; OLIVEIRA, LUIZ NUNES; WEI, SU-HUAI; DA SILVA, JUAREZ L. F.. Optical and fundamental band gaps disparity in transparent conducting oxides: new findings for the In2O3 and SnO2 systems. JOURNAL OF PHYSICS-CONDENSED MATTER, v. 29, n. 8, . (13/21045-2)
SABINO, F. P.; DE OLIVEIRA, LUIZ NUNES; DA SILVA, JUAREZ L. F.. Role of atomic radius and d-states hybridization in the stability of the crystal structure of M2O3 (M = Al, Ga, In) oxides. Physical Review B, v. 90, n. 15, . (13/21045-2)
PIOTROWSKI, MAURICIO J.; UNGUREANU, CRINA G.; TERESHCHUK, POLINA; BATISTA, KRYS E. A.; CHAVES, ANDERSON S.; GUEDES-SOBRINHO, DIEGO; DA SILVA, JUAREZ L. F.. Theoretical Study of the Structural, Energetic, and Electronic Properties of 55-Atom Metal Nanoclusters: A DFT Investigation within van der Waals Corrections, Spin-Orbit Coupling, and PBE plus U of 42 Metal Systems. Journal of Physical Chemistry C, v. 120, n. 50, p. 28844-28856, . (13/15112-9, 13/21045-2)

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