بحوث سكوبس — ايمان احمد عبد المنعم الفلوجي

In this present study Density Function Theory (DFT) method was used to determine geometrical, electronic and adsorption proprieties. In this study assume that 0 eV is ideal adsorption energy because all interaction strength gave positive value. Result show that during interaction of gas molecule with surface of carbon nano tube sence methane (CH4) gas physically grater than carbon dioxide (CO2) and sulfide dihydride (H2S) because interaction energy approximately to ideal zero. Result show that also, resulting from physical adsorption any effect on electronic and geometrical priorities was absence. Molecular orbital and energy gap doesn't effect during adsorption process. Charge transfer show that very small electrons transport between interaction systems. © 2022 American Institute of Physics Inc.. All rights reserved.

Density Function Theory (DFT) tool was used to evaluate ground and excitations proprieties for the graphene nano-ribbon and also, computed geometry orientation between the gas molecule and the surface of the nano-system. The ground state calculations are providing relaxation structure, molecular orbital energy, and adsorption energy. Excitation properties are providing UV-Visible proprieties. In the pure state, the bond length for graphene nano-ribbon was in agreement with theoretical calculation and experimental. During the adsorption mechanism especially in the chemical interaction, all proprieties of the system will be changed. Molecular orbital distribution in chemical interaction overlaps gas molecules and some atoms related to graphene nano-ribbon in the distance near the surface. The UV-Visible calculation indicates that only the chemical adsorption appears shifting in the spectrum. Two gases under study have red shifting in electromagnetic radiation. Finally, graphene nano-ribbon was more acceptable to detect CO gas molecules than HCN, and also the ability to use this system in the environmental field. © 2022 National Information and Documentation Center (NIDOC)

In the present study, the density function theory (DFT) method was used to compute structural, electronic and spectroscopic properties for pure and aluminum (Al) doped graphene materials, 6-13G basis set and hybrid function B3LYP were used in the present study. The structural properties show that pure and Al-doped graphene materials have a plane surface, also all bond lengths are in agreement with experimental results. Energy gap calculation shows that pure and Al-doped graphene materials have having semiconductor nature. When hydro cyanide gas molecule will have interacted on the surface of pure and Al-doped graphene materials, properties belonging to the systems under study will change. The result shows that interaction of HCN gas molecule with Al-doped graphene material the surface will rise up, but in the pure system, the surface remains plane. Adsorption calculation shows that HCN gas molecule can interact with the surface of a system under study. high chemical adsorption appears at a distance 1 Å between the gas molecule and pure and Al-doped graphene materials. Increasing adsorption distance interaction strength will be decreased until reached 0.002 eV. Positive adsorption energy refers to the repulsion force between the gas molecule and the surface. Fourier transformation infrared radiation (FT-IR) spectroscopy has been used to point-free radicals for interacted systems. It is pointed to carbon groups such as C-C, C-H, C-N and C-Al, also results show that all wave numbers results are in agreement with previous reports. Appear cyanide radical is a sign of chemical adsorption between gas molecules and the surface of pure and Al-doped graphene materials. © Published under licence by IOP Publishing Ltd.

In this report density function theory calculations were used to computed ground state properties for pure and Aluminum doped nano-system (graphene/boron-nitride). Ground state calculation provide relaxation structure, molecular orbital energy, adsorption process and charge transfer. Hybrid function used in this study was (B3LYP) and basis set 6-31G*. bond length calculation for pure and doped nano-system was agreements with experimental measurements. Adsorption energy calculations show low energy raising during interaction between gas molecule and surface of nano-systems. Also, result show that type of adsorption was physical. Molecular orbital energy doesn’t effect during interaction process. Charge transfer calculation show that CO gas molecule act as donor in system pure graphene, boron-nitride and Al-graphene and act as acceptor in Al-boron-nitride. ©2021 National Information and Documentation Center (NIDOC)