Tuning the energy gap of graphene quantum dots functionalized by [sbnd]OH and [sbnd] COOH radicals: First principle study

In this work, we performed theoretical calculations based on density functional theory for graphene quantum dots considering three different sizes. We consider graphene quantum dots formed by 7, 19, and 37 rings of C atoms in a hexagonal arrangement. The electronic band structure of graphite and gra...

• Main Author: Ojeda-Martínez, Miguel (author)
• Other Authors: Pérez-Martínez, Arturo (author), El Hamdaoui, Jawad (author), Courel-Piedrahita, Maykel (author), Feddi, El Mustapha (author), Thirumuruganandham, Saravana (author), Ojeda-Martínez, María (author), Cuevas-Figueroa, José (author), Velásquez-Ordoñez, Celso (author), Mowbray, Duncan (author)
• Format: article
• Language: eng
• Published: 2023
• Online Access: https://www.x-mol.net/paper/article/1712826086566154240; https://hdl.handle.net/20.500.14809/6070