COMPUTATIONAL MODELLING OF CELLULOSE AND CARBON-BASED NANOWIRES USING FIRST PRINCIPLES DENSITY FUNCTIONAL THEORY
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Feb 15, 2022
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Abstract
Nanomaterials play very important role in nanotechnology. Conducting investigations about their properties and applications require standard computational models that mimic their physical aspects. In this, paper, we designed a nanowire model of cellulose and carbon-based nanomaterials (H-doped CNT) with the aid of first-principles Density Functional Theory. All the structures were optimized until the convergence criterion of 10-08 au is reached. We made sure that the ionic forces between atoms are small enough in accordance with the Hellman-Feynman Theorem. For the cellulose, only two polymerizations with 12 C atoms, 20 H atoms and 10 O atoms are considered, forming a cellulose unit. We have seen that its structure is formed via beta-glycosidic bonds. For the carbon-based nanomaterial, we generated a pristine (9,9) carbon nanotube (CNT) and introduced substitutional H doping, making it an H-doped CNT. All the structures where then meshed, forming nanowires. This paper is designed for future researchers about the modelling of nanostructures.
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This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
How to Cite
[1]
Alvanh Alem G. Pido and Art Anthony Z. Munio, “COMPUTATIONAL MODELLING OF CELLULOSE AND CARBON-BASED NANOWIRES USING FIRST PRINCIPLES DENSITY FUNCTIONAL THEORY”, IEJRD - International Multidisciplinary Journal, vol. 7, no. 1, p. 6, Feb. 2022.
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