Doping carbon nanoring with N-, BN-, and P-atoms: A theoretical study

A (18,0) zigzag carbon nanoring (CNR, C108H36), with a length of two hexagonal structures is compared and contrasted to its N-, BCN-, and P-substituted analogues: C108N36, C108N18B18, and C108P36, respectively, at AM1- RHF level. No significant twist or deformation is observed on hexagonal rings of neither C108N36 nor C108N18B18. These substituted CNRs appear with a cylindrical geometry and show relatively higher planarity and band gaps (ΔEHOMOLUMO) than their unsubstituted C108H36 analogue

کلیدواژه ها:

Carbon nanoring ، N-CNR ، BCN-CNR ، P-CNR ، AM1