Electronic and Structural Properties of Janus SMoSe/MoX$_2$ (X=S,Se) In-plane Heterojunctions: A DFT Study

Autor: Santos, Ramiro M. dos, da Cunha, Wiliam F., Giozza, William F., Júnior, Rafael T. de Sousa, Júnior, Luiz F. Roncaratti, Júnior, Luiz A. Ribeiro

Publikováno v: Chemical Physics Letters Volume 771, 2021, 138495

The electronic and structural properties of Janus MoSSe/MoX$_2$ (X=S,Se) in-plane heterojunctions, endowed with single-atom vacancies, were studied using density functional theory calculations. The stability of these structures was verified from cohe

Externí odkaz: http://arxiv.org/abs/2012.05953

O2 Adsorption on Defective Penta-Graphene Lattices

Autor: Lima, Kleuton A. Lopes, Júnior, Marcelo L. Pereira, Monteiro, Fábio F., Júnior, Luiz F. Roncaratti, Júnior, Luiz A. Ribeiro

Penta-Graphene (PG) was theoretically proposed as a new carbon allotrope with a 2D structure. PG has revealed interesting gas sensing properties. Here, the structural and electronic properties of defective PG lattices interacting with an oxygen molec

Externí odkaz: http://arxiv.org/abs/2007.12224

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments

Autor: Francesco Tarantelli, Fernando Pirani, Stefano Falcinelli, Diego Cesario, Francesca Nunzi, David Cappelletti, Luiz F. Roncaratti, Leonardo Belpassi

Publikováno v: Physical Chemistry Chemical Physics, 21(14), 7330-7340. The Royal Society of Chemistry
Nunzi, F, Cesario, D, Belpassi, L, Tarantelli, F, Roncaratti, L F, Falcinelli, S, Cappelletti, D & Pirani, F 2019, ' Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, Ab initio calculations and charge displacement analysis ', Physical Chemistry Chemical Physics, vol. 21, no. 14, pp. 7330-7340 . https://doi.org/10.1039/c9cp00300b

We have carried out molecular-beam scattering experiments and high-level ab initio investigations on the potential energy surfaces of a series of noble-gas-Cl 2 adducts. This effort has permitted the construction of a simple, reliable and easily gene

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de2c9ba2cadbb78c12ea95daefb40200
https://hdl.handle.net/1871.1/cdd7d474-b93a-4d66-bb04-47792c89bdc8

Predicting the Energetic Stabilization of Janus-MoSSe/AlN Heterostructures: A DFT Study

Autor: Ramiro M. dos Santos, Luiz Antonio Ribeiro Junior, Marcelo Lopes Pereira Junior, Luiz F. Roncaratti

The packing mechanisms between Janus-MoSSe and Aluminum-Nitride (AlN) sheets were systematically investigated by using Density Function Theory calculations. Results show that the stabilization (packing) energies vary from -35.5 up to -17.5 meV depend

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4301802df8ec9ea1a0d82c2ccab0d254

Theoretical prediction of electron mobility in birhodanine crystals and their sulfur analogs

Autor: Demetrio A. da Silva Filho, Carlos A.M. de Melo Neto, Luiz Antonio Ribeiro Junior, Luiz F. Roncaratti, Marcelo Lopes Pereira Junior

Publikováno v: Chemical Physics Letters. 763:138226

Molecular crystals compose the current state of the art when it comes to organic-based optoelectronic applications. Charge transport is a crucial aspect of their performance. The ability to predict accurate electron mobility is needed in designing no

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::071473a190e3d94e2c4b4f96af2deff4
https://doi.org/10.1016/j.cplett.2020.138226