SURFACES

First-principles study on the stability, electronic structure, and band alignment of AgNbO3 surfaces: Understanding the adsorption process of H2O and O2

3 de outubro de 2025 LAbI UFSCar 0

Abstract: In this work, DFT calculations have been employed to delve into the structural, electronic, and optical properties of low-index (010), (100), (101), (110), (011), and (114) surfaces of AgNbO3. Wulff construction was used to […]

The hinge morphology of SnO2 as multifunctional semiconductor: What we can learn from simulations, theory, and experiments

19 de abril de 2023 LAbI UFSCar 0

The hinge morphology of SnO2 as multifunctional semiconductor: What we can learn from simulations, theory, and experiments Abstract: Our interaction with materials occurs through their surfaces whose properties are strongly dependent on morphology, structure, and atomic […]

Pure and Ni2O3-decorated CeO2 nanoparticles applied as CO gas sensor: Experimental and theoretical insights

3 de março de 2022 LAbI UFSCar 0

Pure and Ni2O3-decorated CeO2 nanoparticles applied as CO gas sensor: Experimental and theoretical insights Abstract: In the present work, the structural, morphological and electrical properties of CeO2 nanoparticles with spherical and rod-like morphologies and rods […]

Packing Defects in Fatty Amine Self-Assembled Monolayers on Mica as Revealed from AFM Techniques

20 de setembro de 2020 LAbI UFSCar 0

Packing Defects in Fatty Amine Self-Assembled Monolayers on Mica as Revealed from AFM Techniques Abstract: Self-assembled monolayers of n-octadecylamine (ODA-SAMs) on mica have been prepared and studied by contact and jumping mode atomic force microscopy (AFM). Adhesion and friction data show that the compactness of the monolayers spontaneously increases as they are allowed to ripen. Molecular packing can also […]

Role of morphological characteristics on the conductive behavior of LaNiO3 thin films

6 de maio de 2019 LAbI UFSCar 0

Role of morphological characteristics on the conductive behavior of LaNiO3 thin films Abstract: LaNiO3 (LNO) thin films were synthesized via the polymeric precursor method and sintered using conventional and microwave heating sources. The samples were […]

Structural, Electronic, Vibrational, and Topological Analysis of Single-Walled Zinc Oxide Nanotubes

10 de abril de 2019 LAbI UFSCar 0

Structural, Electronic, Vibrational, and Topological Analysis of Single-Walled Zinc Oxide Nanotubes Abstract: Single-walled armchair and zigzag ZnO nanotubes (SWZnONTs) have been studied via periodic computational simulations based on density functional theory with the B3LYP, HSE06, PBE0, […]

Hydrostatic and [001] Uniaxial Pressure on Anatase TiO2 by Periodic B3LYP-D* Calculations

17 de março de 2019 LAbI UFSCar 0

Hydrostatic and [001] Uniaxial Pressure on Anatase TiO2 by Periodic B3LYP-D* Calculations Abstract: The effect of high hydrostatic and [001] uniaxial pressures on TiO2 anatase was studied under the framework of periodic calculations with the inclusion […]