Ab initio investigation of physicochemical properties of nanoflakes of PtS2 due to the size

• Grant number: 18/14574-2
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: September 01, 2018
• End date: August 31, 2019
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Juarez Lopes Ferreira da Silva
• Grantee: Leonardo Santiles Dalacqua
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• Company: Universidade de São Paulo (USP). Instituto de Química de São Carlos (IQSC)
• Associated research grant: 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications, AP.PCPE

Abstract

Two-dimensional (2D) materials have attracted great attention in the literature, especially materials based on dichalcogenides of transition metals (DMTs), composed by the chemical equation MQ2 where M is the transition metal and Q = S, Se, Te. These materials have electronic, optical and mechanical properties that to become candidates for a large number of applications. 2D DMTs may present more than one type of geometry in the vicinity of the metal atoms (polytype) and the properties of these materials vary according to the number of layers, which makes the study of 2D DMTs in monolayers arise as a large area of study. Obtaining finite 2D DMTs (nanoflakes) becomes an important area of study as well, since edge configurations determine energy stability and catalytic properties of the nanoflake. The method of obtaining 2D DMTs currently used is chemical vapor deposition (CVD) and the mechanism of formation of these materials through CVD is accepted as being self-seeding dependent. However, there are no studies in the literature that correlate the interatomic interactions of stoichiometric nanometric clusters of 2D DMTs and their energy preferences as well as the mapping of how energy, electronic and structural properties evolve according to the size of the cluster. In the present project we intend by combining the theory of the functional density (DFT) and comparison by modified Euclidean metrics to obtain knowledge at the atomistic level of how physicochemical properties evolve and which are the most energetically favored isomers of (PtS2)n, seeking the understanding of how the interatomic interactions present in these clusters determine the evolution of properties and energy preference by the dimensionalities assumed by the lower energy clusters, thus producing results of high value and scientific novelty.