Reduced graphene oxide contains a minimum of six oxygen atoms for higher dipolar strength: A DFT study

Тип публікації :
Стаття
Дата випуску :
2020
Автор(и) :
Kumar, Narinder
Pal, Bhavna
Chaudhary, Shivani
Singh, Devendra
Kumar, Devesh
Мова основного тексту :
Англійська
eKNUTSHIR URL :
DOI :
Журнал :
Том :
8
Випуск :
1
ISSN :
2312-3222
Початкова сторінка :
167
Кінцева сторінка :
173
Цитування :
[APA 7] Kumar, N., Pal, B., Chaudhary, S., Singh, D., & Kumar, D. (2020). Reduced graphene oxide contains a minimum of six oxygen atoms for higher dipolar strength: A DFT study. French-Ukrainian Journal of Chemistry, 8(1), 167–173. https://doi.org/10.17721/fujcV8I1P167-173
[ДСТУ] Reduced graphene oxide contains a minimum of six oxygen atoms for higher dipolar strength: A DFT study / N. Kumar et al. French-Ukrainian Journal of Chemistry. 2020. Vol. 8, no. 1. P. 167—173. DOI: 10.17721/fujcV8I1P167-173 (date of access: 25.07.2026).
The present work focused on the reduced graphene oxide contains a minimum of six oxygen atoms for the higher dipolar strength. The ionization potential and electron affinity decreased only for the six oxygen atoms based graphene. The six oxygen atoms based graphene have the highest dipole moment. The reduced graphene has 0.25 eV bandgap, which is very suitable for electron transfer. The six oxygen atoms based graphene leads to the least gauge including atomic orbital (GIAO) rotational tensor; however, it has the highest isotropic polarizability difference, diamagnetic susceptibility tensor difference, paramagnetic susceptibility tensor difference, and total susceptibility. The C-C bond length has increased only for the six oxygen atoms based graphene.
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Creative Commons Attribution 4.0 International
Якщо не вказано інше, ця робота розповсюджується на умовах ліцензії Creative Commons Attribution 4.0 International