Significant Increase in the Dipole Moment of Graphene on Functionalization: DFT Calculations and Molecular Dynamics Simulations-Reference-Cited by-同舟云学术

Significant Increase in the Dipole Moment of Graphene on Functionalization: DFT Calculations and Molecular Dynamics Simulations

Published:2024-03-26 Issue:14 Volume:9 Page:16458-16468
ISSN:2470-1343
Container-title:ACS Omega
language:en
Short-container-title:ACS Omega

Author:

Singh Madhur Babu¹²,Jain Pallavi²,Mohammad Faruq³^ORCID,Singh Prashant¹^ORCID,Bahadur Indra⁴,Abedigamba Oyirwoth P.⁵^ORCID

Affiliation:

1. Department of Chemistry, Atma Ram Sanatan Dharma College, University of Delhi, Delhi 110021, India

2. Department of Chemistry, SRM Institute of Science & Technology, NCR Campus, Ghaziabad 201204, India

3. Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

4. Department of Chemistry, Material Science, Innovation and Modelling (MaSIM) Research Focus Area, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa

5. Department of Physics, Kyambogo University, Kyambogo, P.O Box 1 Kampala, Uganda

Funder

King Saud University

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acsomega.4c00173

Reference40 articles.

1. Density Functional Theory Modeling of Multilayer “Epitaxial” Graphene Oxide

2. Exploring Molecular and Electronic Property Predictions of Reduced Graphene Oxide Nanoflakes via Density Functional Theory

3. Improved Dispersibility of Graphene in an Aqueous Solution by Reduced Graphene Oxide Surfactant: Experimental Verification and Density Functional Theory Calculation

4. Evaluation of the dispersion properties of graphene oxide/cetyltrimethylammonium bromide for application in nanocomposite materials

5. Yttrium doped graphene oxide as a new adsorbent for H2O, CO, and ethylene molecules: Dispersion-corrected DFT calculations