Chemical Physics Letters 695 (2018) 138–148 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations a,⇑ b c Hazem Abdelsalam , Hanan Elhaes , Medhat A. Ibrahim Department of Theoretical Physics, National Research Centre, Giza 12622, Egypt Physics Department, Faculty of Women for Arts, Science, and Education, Ain Shams University, 11757 Cairo, Egypt Spectroscopy Department, National Research Centre, Giza 12622, Egypt ar ti c l e i nf o ab stra ct Article history: The energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated Received 12 December 2017 by density functional theory. The energy gap can be tuned through edge passivation by different elements In ﬁnal form 6 February 2018 or groups. Edge passivation by oxygen considerably decreases the energy gap in hexagonal nanodots. Available online 7 February 2018 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
Chemical Physics Letters – Elsevier
Published: Mar 1, 2018
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