Multiscale partial charge estimation on graphene for neutral, doped and charged flakes

Abstract

The minimal-basis iterative stockholder (MBIS) and restrained electrostatic potential (RESP) methods were applied to examine the effects of edges and of nitrogen and boron dopants on the atomic partial charges of neutral and charged graphene flakes. The results provided the parameters to fit a second-order atom-condensed Kohn-Sham DFT model (ACKS2), accurately determining the partial charges, the dipole and local electric fields in large graphene flakes with negligible cost. Our approach can lead to improvements of graphene force fields in charged conditions and guide the design of media for catalytic applications.

How chemical defects influence the charging of nanoporous carbon supercapacitors

“…Therefore, we modified the CC method guided by experimental and theoretical results showing the key role of chemical defects and subnanopores in the building up of the capacitance (9,(27)(28)(29)(30)(31)(32)(33)(34). With this method, there is no additional computational cost compared to classical MD-CC calculations.…”

“…Upon polarization, DFT calculations show that excess 148 charges in absolute value are localized on the defects or 149 at their vicinity (30). Therefore, the CDCL scheme for 150 the attribution of additional charges consists in applying 151 a ∆q value to the non-sp2 carbon atoms while attributing 152 a null charge to sp2 carbon atoms.…”