Exploring quantum confinement signature in nitrogen-functionalized graphene quantum dots: Effective mass approximation (EMA) model insights from computational …
A well-established relationship between bandgap energy and Quantum Dots (QDs)
dimension, predicted by Effective Mass Approximation (EMA) models, is a cost-effective and …
dimension, predicted by Effective Mass Approximation (EMA) models, is a cost-effective and …
Functionalized carbophenes as high-capacity versatile gas adsorbents: An ab initio study
CE Junkermeier, E Larmand, JC Morais… - Computational Materials …, 2024 - Elsevier
This study employs density functional theory (DFT) and density functional tight-binding
theory (DFTB) to determine the adsorption properties of carbon dioxide (CO 2), methane …
theory (DFTB) to determine the adsorption properties of carbon dioxide (CO 2), methane …
Topological and Entropy Indices in Qspr Studies of N-Carbophene Covalent Organic Frameworks
N-carbophenes are two-dimensional covalent organic frameworks (2D-COF) that
incorporate low-mobility bands and band gaps. These are promising materials that have …
incorporate low-mobility bands and band gaps. These are promising materials that have …
Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes
A new class of two-dimensional carbon-based materials, N-carbophenes, is studied using
tight binding density functional theory. The present study addresses the influence of strain …
tight binding density functional theory. The present study addresses the influence of strain …
[HTML][HTML] Density functional tight-binding derived data of gas capture in functionalized carbophenes
CE Junkermeier, J Kobebel, K Lavarez, RM Adra… - Data in Brief, 2024 - Elsevier
The presented data relates to the investigation of the adsorption properties of carbon dioxide
(CO 2), methane (CH 4), and dihydrogen (H 2) within pristine and functionalized …
(CO 2), methane (CH 4), and dihydrogen (H 2) within pristine and functionalized …
Simulação atomística de sistemas nanoestruturados
GH Batista - 2022 - repositorio.unesp.br
Quase duas décadas atrás, a síntese do grafeno desencadeou uma série de novas
investigações sobre materiais bidimensionais teoricamente promissores. Graças à …
investigações sobre materiais bidimensionais teoricamente promissores. Graças à …