Abstract The electronic, magnetic, and thermodynamic properties of alkali/alkaline earth metal ion‐adsorbed gallium nitride nanocage (Ga 5 N 10 _NC) have been investigated using density functional theory. results denote that earth‐metal Ga _NC systems are stable compounds, with the most adsorption site being center cage ring. partial states (PDOS) can estimate a certain charge assembly between Li + , Na K / Be 2+ Mg Ca which indicate complex dominant metallic features as: > >> . For...

The Langmuir adsorption model of some organic inhibitors containing benzotriazole (BTA), 8- hydroxyquinoline (8-HQ), and 2-mercaptobenzothiazole (2-MBT) onto the Al-X (X=Mg, Ga, Si) alloy surface.The ONIOM method has been accomplished with a three-layered step high level DFT using EPR-III, 6-31+G (d,p) LANL2DZ basis sets. NMR spectroscopy indeed concentrated on Al shielding in intra-atomic interaction Mg, Ga Si meanwhile interatomic other atoms BTA, 8-HQ, 2-MBT compounds. Aluminum-silicon...

In this research, the ability of transition metals (TM)-doped graphene nanosheets to adsorb toxic gas CO has been investigated. The Langmuir adsorption model was used, with a three-layered ONIOM, using CAM-B3LYP functional accompanying LANL2DZ and 6-31+G (d,p) basis sets, Gaussian 16 revision C.01 program, on complexes adsorbed (Fe, Ni, Zn)-doped nanosheets. order changes charge density for Fe-doped, Ni-doped, Zn-doped This shows greatest change Ni-doped nanosheet. However, based NMR...

Purpose The purpose of this paper is to investigate the ability transition metals (TMs) iron-, nickel- and zinc-doped graphene nanosheet for adsorption toxic gas nitric oxide (NO). results have provided a favorable understanding interaction between TM-doped NO molecule. Design/methodology/approach A high performance as sensor demonstrated by modeling material’s transport characteristics means Langmuir three-layered ONIOM/ density functional theory method. model has been done with ONIOM using...

Abstract Gallium nitride (Ga–N) nanocage can effectively remove alkali and alkaline earth metal ions from water. Therefore, it has been found a selective competition for cations in the Ga–N. The electronic, magnetic thermodynamic properties of alkali-alkaline ion-adsorbed Ga–N have investigated using density functional theory. results denote that alkali/alkaline earth-metal systems are stable compounds, with most adsorption site being center cage ring. In addition, because charge transfer to...

Purpose This study aims to investigate the potential of decorated boron nitride nanocage (BNNc) with transition metals for capturing carbon monoxide (CO) as a toxic gas in air. Design/methodology/approach BNNc was modeled presence doping atoms titanium (Ti), vanadium (V), chromium (Cr), cobalt (Co), copper (Cu) and zinc (Zn) which can increase sensing ability BNNc. In this research, calculations have been accomplished by CAM–B3LYP–D3/EPR–3, LANL2DZ level theory. The trapping CO molecules...

ABSTRACT The hypothesis of the energy adsorption phenomenon was confirmed by density distributions CDD, TDOS, and LOL for GaN ternary alloys AlGaN InGaN. Based on excessive growth technique doping manganese is a potential approach to designing high‐efficiency hybrid semipolar gallium nitride–based devices in long wavelength zone. A vaster jointed area engaged an isosurface map Mn GaN, AlGaN, InGaN toward formation nanocomposites Mn@GaN–H, Mn@AlGaN–H, Mn@InGaN–H after hydrogen due labeling...

Particular attention is paid to searching for the stable configurations, calculating corresponding binding energies, and evaluating encapsulation of TMs inside bare B5N10 based on partial total density states (PDOS TDOS), electron localization function (ELF), electronic magnetic properties nanoclusters. was designed in existence TM. Furthermore, nuclear resonance (NMR) analysis indicated notable peaks surrounding Cr, Mn, Fe, Zn, W, Cd through trapping during atom detection removal from soil;...

The electromagnetic nonbounded interactions of the NH2BHNBHNH2 molecule inside B18N18 ring have been investigated with hybrid density functional theory (B3LYP) using EPR-III and EPR-II basis sets for a physicochemical explanation within these nanosystems. Optimized structures hyperfine spectroscopic parameters such as total atomic charges, spin densities, electrical potential, isotropic Fermi coupling constants radical, cationic, anionic forms in different loops bonds B18N18−NH2BHNBHNH2...

Twenty-eight samples of {[(1-x-y) LiCo0.3Cu0.7](Al and Mg doped)]O2}, xLi2MnO3, yLiCoO2 composites were synthesized using the sol–gel method. Stoichiometric weights LiNO3, Mn(Ac)2⋅4H2O, Co(Ac)2⋅4H2O, Al(NO3)3.H2o, Mg(NO3)2⋅6H2O, Cu(NO3)2.H2O for preparation these applied. From this work, we confirmed high performance two samples, namely, Sample 18, including Al doped with structure “Li1.5Cu0.117Co0.366Al0.017Mn0.5O2” 17, “Li1.667Cu0.1Mg0.017Co0.217Mn0.667O2”, compared other compositions....

Carbon dioxide (CO2) adsorption on decorated graphene (GR) sheets with transition metals (TMs) including iron, nickel and zinc was investigated for removing this hazardous gas from the environment. TM-doped GR results in higher activity toward detecting than pristine nanosheets. TM embedding restrains hydrogen evolution C sites, leaving more available sites a CO2 decrease. The Langmuir model ONIOM using CAM-B3LYP functional LANL2DZ 6-31+G (d,p) basis sets due to Gaussian 16 revision C.01...

Purpose Bisphosphonate (BP) medications can be applied to prohibit the damage of bone density and remedy illnesses such as osteoporosis. As metal chelating phosphonate groups are nearby large with six O atoms possessing high negative charge, these compounds active toward producing chelated complexes through drug design method. BP agents have attracted much attention for clinical treatment some skeletal diseases depicted by enhancing osteoclast-mediated resorption. Design/methodology/approach...