Heat transfer through hydrogenated graphene superlattice nanoribbons: a computational study [PDF]
Scientific Reports, 2022 Optimization of thermal conductivity of nanomaterials enables the fabrication of tailor-made nanodevices for thermoelectric applications. Superlattice nanostructures are correspondingly introduced to minimize the thermal conductivity of nanomaterials ...
Maryam Zarghami Dehaghani +6 more
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Homogeneous Spatial Distribution of Deuterium Chemisorbed on Free-Standing Graphene [PDF]
Nanomaterials, 2022 Atomic deuterium (D) adsorption on free-standing nanoporous graphene obtained by ultra-high vacuum D2 molecular cracking reveals a homogeneous distribution all over the nanoporous graphene sample, as deduced by ultra-high vacuum Raman spectroscopy ...
Maria Grazia Betti +12 more
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Deuterium Adsorption on Free-Standing Graphene [PDF]
Nanomaterials, 2021 A suitable way to modify the electronic properties of graphene—while maintaining the exceptional properties associated with its two-dimensional (2D) nature—is its functionalisation.
Mahmoud Mohamed Saad Abdelnabi +13 more
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Machine Learning Electron Density Prediction Using Weighted Smooth Overlap of Atomic Positions [PDF]
Nanomaterials, 2023 Having access to accurate electron densities in chemical systems, especially for dynamical systems involving chemical reactions, ion transport, and other charge transfer processes, is crucial for numerous applications in materials chemistry.
Siddarth K. Achar +2 more
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Nano Materials Science, 2022 Chemical modification and vertical stacking of two-dimensional materials are promising techniques for new nanoelectronic devices. We present Density Functional Tight Binding (DFTB) calculations of a field-effect device, based on lateral and vertical ...
Arezoo Dianat
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NanoTube Construct: A web tool for the digital construction of nanotubes of single-layer materials and the calculation of their atomistic descriptors powered by Enalos Cloud Platform [PDF]
Computational and Structural Biotechnology JournalNanoTube Construct is a web tool for the digital construction of nanotubes based on real and hypothetical single-layer materials including carbon-based materials such as graphene, graphane, graphyne polymorphs, graphidiyene and non-carbon materials such ...
Panagiotis D. Kolokathis +6 more
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Wettability of Two-Dimensional Carbon Allotropes from Molecular Simulations [PDF]
MoleculesForce-field Monte Carlo and Molecular Dynamics simulations are used to compare wetting behaviors of model carbon sheets mimicking neat graphene, its saturated derivative, graphane, and related planar allotropes penta-graphene, γ-graphyne, and ψ-graphene ...
Margaret E. Thornton +2 more
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Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study [PDF]
Beilstein Journal of NanotechnologyHigh mechanical strength, excellent thermal and electrical conductivity, and tunable properties make two-dimensional (2D) materials attractive for various applications.
Kamal Kumar +3 more
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Studying the electronic and phononic structure of penta-graphane
Science and Technology of Advanced Materials, 2016 In this paper, we theoretically consider a two dimensional nanomaterial which is a form of hydrogenated penta-graphene; we call it penta-graphane. This structure is obtained by adding hydrogen atoms to the sp2 bonded carbon atoms of penta-graphene.
Hamideh Einollahzadeh +1 more
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Ab-initio simulation of hydrogenated graphene properties
Доклады Белорусского государственного университета информатики и радиоэлектроники, 2022 Ab-initio simulation of hydrogenated graphene properties was performed. At present, graphene is considered one of the most promising materials for the formation of new semiconductor devices with good characteristics. Graphene has been the subject of many
V. V. Murav’ev, V. M. Mishchenka
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