1609 0110 QD

Carbon nano-cones doped by transition-metal based porphyrins as the ketene gas-sensing probes: Theoretical study

كارشناسي ارشد

شيمي گرايش آلي

مركز ساري

1401

1401/10/25

19/25

92 ص.

ستار ارشدي - محمد نوروزي

بيتا باقر نژاد

85-89

Carbon nanocones , Porphyrin , Transition metals , ketene , Density functional theory

Carbon nanocones (CNCs) have been the subject of many researches due to their special electronic and mechanical properties. Because of their unique topology, CNCs have several potential applications in the field of nanoelectronics, hydrogen storage, nanomaterials science, molecular traps and drug delivery systems. In this study, the stability and electronic properties of the first row elements of transition metal ions (Sc2+, Cr2+, Fe2+, Co2+, Cu2+ and Zn2+) porphyrin induced carbon nanocone (TM-PICNC) and their interaction with ketene molecule (H2C2O) on the exterior surface was investigated by density functional theory (DFT) calculations for exploring their potential usage as nanosensors. Dispersing porphyrin induced on the carbon nanocone structure (PICNC) with the first row transition metals ions resulted in their strong binding over PICNC. It has been found that(H2C2O) gaseous molecule was adsorbed on the TM-PICNC with adsorption energies in the range of -4.24 to -41.97 kCal/mol. The geometric structure and electronic property of the Sc-PICNC present dramatic changes after the physisorption of(H2C2O) gaseous molecule. The results reveal that the Sc-PICNC may be a potential sensor for (H2C2O) gaseous molecule and produce an effective and fast response. The electron transfer amount (ΔN), NBO and FMO analysis confirmed the above claim.

1402/3/2

ياسر تسليميان

72326