نتایج جستجو برای: adsorption and density functional theory
تعداد نتایج: 17047233 فیلتر نتایج به سال:
density functional theory (dft) calculations were performed to investigate the properties of planar, tubular and conical forms of silicon nanostructures. the evaluated parameters including averaged bond lengths, binding energies, gap energies and dipole moments were then evaluated for the optimized models of study. the results indicated that the bond lengths between silicon atoms are different ...
Density Functional Theory (DFT) calculations techniques in terms of energetic and electronics properties are used to study CO2 adsorption in NH2-, OH-, COOH-, Br- and Cl-functionalized IRMOF-1. Geometry optimization, density of states (DOS), and energy analyses were performed to investigate the adsorption phenomenon. First, we examined the geometrical as well as the electronic structures of fun...
Density functional theory (DFT) and Fourth-order Möller-Plesset (MP4) perturbation theory calculations are performed to examine the possibility of hydrogen storage in V-capped VC(3)H(3) complex. Stability of bare and H(2) molecules adsorbed V-capped VC(3)H(3) complex is verified using DFT and MP4 method. Thermo-chemistry calculations are carried out to estimate the Gibbs free corrected averaged...
The effective parameters of (5, 0) and (5, 5) single-wall carbon nanotubes during the interaction with carbon dioxide as sensors are determined. The interaction of carbon dioxide molecules with internal and external walls of the nanotubes is studied using Gaussian 03 coding by density functional theory (DFT) at the B3LYP/6-311G level of theory. CO2 rotation around tube axles vertically and par...
in this research we have studied the effect of some transition-metals (cu, ag and au) substitutions on two-electron reduction potential of flavins by application of dft method. all geometries have been optimized at blyp level of theory and “6-31+g** + lanl2dz” mixed basis set. the frequency job at the same method and basis sets has been performed to obtain gibbs free energy of compounds. it h...
In this research, the structure, quantum and NQR (Nuclear quadrupole resonance)parameters of F2 gas adsorption on the pristine and 3C-doped (4,4) armchair models of boron phosphide nanotubes (BPNTs) have been investigated in the framework of density functional theory. For this purpose, at the first step, four models for F2 adsorption on the inner and outer surfaces of pristine and 3C-doped BPNT...
in fact, this study focused on the following questions: 1. is there any difference between the effect of functional/notional approach and the structural approaches to language teaching on the proficiency test of efl learners? 2. can a rather innovative language test referred to as "functional test" ge devised so so to measure the proficiency test of efl learners, and thus be as much reliable an...
Adsorption of water onto metal oxide surfaces is a long-standing problem motivated by relevance to many promising technological applications. In this work, we compute the adsorption energy of water on SrTiO3 using periodic Møller-Plesset second-order perturbation theory (MP2). We compare our MP2 results to density functional and hybrid density functional theory calculations with and without the...
Density-functional theory is used to investigate sulfur dioxide physisorption inside and outside of single-wall carbon nanotube of (5,0) and (5,5). This study is conducted at B3LYP/6-31G* level of theory. Sulfur dioxide molecule is studied with axis oriented parallel or perpendicular to the nanotube wall. Both internal and external adsorption on nanotubes is increased with the angle of interact...
this paper presents density functional theory and non-equilibrium green’s function based first principles calculations to explore the sensing property of adenine and thymine based hetero-junction chins for ammonia and phosphine gas molecules. this modeling and simulation technique plays an important and crucial role in the fast growing semiconductor based nanotechnology field. the hetero-juncti...
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