The Influence of Tyrozine on Energetic Property in Graphene Oxide: A DFT Study

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

“…Various investigations that focus on the reactivity properties of GO have been carried out, such as the work carried out by Roya Ahmadi and Reza Soleymani, which showed that the addition of tyrosine to the GO structure influences energy levels and dipole moment changes. 17 Also, in 2010, Hernańdez Rosas et al calculated the forbidden energy band for GO through DFT. In the study on graphene and GO, it was found that the control of these properties is feasible with the meticulous selection of the radical groups that are adsorbed on its surface.…”

“…In this regard, it is understood that the DFT studies of graphene and GO have been carried out, which are based on analyzing the chemical reactivity of the species using the descriptors of the conceptual DFT, but not the quantity and influence of multifunctional groups on the chemical potential of the graphene molecule. Various investigations that focus on the reactivity properties of GO have been carried out, such as the work carried out by Roya Ahmadi and Reza Soleymani, which showed that the addition of tyrosine to the GO structure influences energy levels and dipole moment changes . Also, in 2010, Hernández Rosas et al calculated the forbidden energy band for GO through DFT.…”

Synthesis, vibrational, electrostatic potential and NMR studies of (E and Z) 1-(4-chloro-3-nitrophenyl)-3-(2-methoxyphenyl)triazene: Combined experimental and DFT approaches

“…[25][26][27] Electrophilicity is in fact a factor to demonstrate the reactivity for organic and inorganic compounds and it is also evaluated and reported for many systems. In fact, high chemical potential and low chemical hardness indicates a system with good electrophone species.…”