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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Ab initio insights into the stabilization and binding mechanisms of MoS2 nanoflakes supported on graphene

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Author(s):
Caturello, Naidel A. M. S. [1] ; Silveira, V, Julian F. R. ; Da Silva, Juarez L. F. [2]
Total Authors: 3
Affiliation:
[1] Univ Sao Paulo, Sao Carlos Inst Chem, POB 780, BR-13560970 Sao Carlos, SP - Brazil
[2] Silveira, Julian F. R., V, Univ Sao Paulo, Sao Carlos Inst Chem, POB 780, BR-13560970 Sao Carlos, SP - Brazil
Total Affiliations: 2
Document type: Journal article
Source: Physical Chemistry Chemical Physics; v. 22, n. 46, p. 26865-26875, DEC 14 2020.
Web of Science Citations: 0
Abstract

An atomistic understanding of transition-metal dichalcogenide (TMD) nanoflakes supported on graphene (Gr) plays an important role in the tuning of the physicochemical properties of two-dimensional (2D) materials; however, our current atom-level understanding of 2D-TMD nanoflakes on Gr is far from satisfactory. Thus, we report a density functional theory investigation into the stabilization and binding mechanisms of (MoS2)(n)/Gr, where n = 1, 4, 6, 9, 12 and 16. We found an evolution of the (MoS2)(n) horizontal ellipsis Gr interactions from covalent and hybridization contributions for smaller nanoflakes (n = 1, 4) to vdW interactions for larger (MoS2)(n) nanoflakes (n >= 6); however, the coupling of the (MoS2)(n) and Gr electronic states for n = 1 and 4 is not intense enough to change the Dirac cones at the Gr monolayer. On average, the 1T `- and 2H-(MoS2)(n) nanoflakes bind with similar adsorption/interaction energies with Gr, and hence the (MoS2)(n) horizontal ellipsis Gr interactions do not change the high energetic preference of the 1T `- structures, which can be explained by the stabilizing role of the S-terminated edges in the 1T `-(MoS2)(n) in contrast with the destabilizing role of the edges in the 2H-(MoS2)(n) nanoflakes. (AU)

FAPESP's process: 18/21401-7 - Multi-User Equipment approved in grant 2017/11631-2: cluster computational de alto desempenho - ENIAC
Grantee:Juarez Lopes Ferreira da Silva
Support Opportunities: Multi-user Equipment Program
FAPESP's process: 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications
Grantee:Juarez Lopes Ferreira da Silva
Support Opportunities: Research Grants - Research Centers in Engineering Program