The energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated by density functional theory. The energy gap can be tuned through edge passivation by different elements or groups. Edge passivation by oxygen considerably decreases the energy gap in hexagonal nanodots. Edge states in triangular quantum dots can also be manipulated by passivation with fluorine. The dipole moment depends on: (a) shape and edge termination of the quantum dot, (b) attached group, and (c) position to which the groups are attached. Depending on the position of attached groups, the total dipole can be increased, decreased, or eliminated.

中文翻译：

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通过化学官能化调节石墨烯量子点中的电子性质：密度泛函理论计算

利用密度泛函理论研究了化学功能化石墨烯量子点的能隙和偶极矩。可以通过不同元素或组的边缘钝化来调整能隙。氧的边缘钝化大大减小了六角形纳米点的能隙。三角形量子点中的边缘态也可以通过用氟钝化来操纵。偶极矩取决于：（a）量子点的形状和边缘终止，（b）附着的基团，以及（c）附着这些基团的位置。根据连接基团的位置，总偶极子可以增加，减少或消除。