A theoretical quest for graphene nanoribbons: effects of nitrogen substitution on the ground state alteration

作者：Kassaee M Z^*; Majdi M; Rad H Aref; Motamedi E

来源：Monatshefte fur Chemie, 2012, 143(4): 551-556.

DOI：10.1007/s00706-011-0621-4

• Graphene
• Nanoribbon
• Nonmagnetic
• Antiferromagnetic

The effects of nitrogen substitution on the multiplicity of two sets of [X,Y] graphene nanoribbons, including peri region as well as peri-bay region substituted species, are calculated at B3LYP/6-31G* density functional theory (DFT) level. Such substitution on peri regions of [3,3] and [3,5] nanoribbons increases their viability by altering their ground states from singlet open shell (S-OS) to singlet closed shell (S-CS). This effect lessens for the [3,7] case, where the ground state is changed from S-OS to triplet (T) state. Generally, increase of X and/or Y in the peri nitrogen substituted graphenes leads to a decrease in the stability of S-CS with a concurrent decrease in a dagger E (LUMO-HOMO). However, peri-bay nitrogen substitution has no tangible effect on altering the ground states of nanoribbons.

• 出版日期2012-4