Stability of sp<sup>3</sup> Carbons in Hydrogenated Graphene Quantum Dots and Their Electronic and Optical Properties Studied Using Density Functional Theory.

Comparison of relative energies of the sp 3 -containing GQDs ( Table 1 ) shows a clear trend in stabilities dependent on the positions of the sp 3 carbons: structures A and B with the sp 3 carbons at the edge of the GQD are the most stable, followed by the positions C and D in the middle of the GQD, while the least stable position E has the sp 3 carbon immediately next to the edge of the GQD.

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The most stable structure A has the smallest αHOMO–LUMO gap of 1.87 eV, while the next most stable structure B has a slightly larger band gap of 2.18 eV; after that, there is a weak trend of decreasing band gaps with decreased stabilities of the structures.

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