A review of the literature about calculating the adsorption properties of arsenic onto mineral models using density functional theory (DFT) is presented. Furthermore, this work presents DFT results that show the effect of model charge, hydration, oxidation state, and DFT method on the structures and adsorption energies for As and As onto Fe-(oxyhydr)oxide cluster models. Calculated interatomic ...

S. J. A. van Gisbergen,*,† J. A. Groeneveld,† A. Rosa,‡ J. G. Snijders,§ and E. J. Baerends*,† Section Theoretical Chemistry, Vrije UniVersiteit, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands, Dipartimento di Chimica, UniVersità della Basilicata, Via N. Sauro, 85, 85100 Potenza, Italy, and Theoretical Chemistry and Materials Science Centre, RijksuniVersiteit Groningen, Nijenborgh 4, 97...

A modified Gross-Pitaevskii approximation was introduced recently for bosons in dimension d ≤ 2 by Kolomeisky et al. (Phys. Rev. Lett. 85 1146 (2000)). We use the density functional approach with sixth-degree interaction energy term in the Bose field to reproduce the stationary-frame results of Kolomeisky et al. for a one-dimensional Bose-Einstein system with a repulsive interaction. We also fi...

Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward hydroquinone (C6H4(OH)2) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G(d) level, and it was found that the adsorption energy (Ead) of hydroquinone on the pristine nanotube is  a bout -7.77kcal/mol. But when nanotubes have been doped with Si and Al atomes, the adsorption energy of hy...

Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C4H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (Ead) of pyrrole on the pristine nanotubes is   a bout -48.58kcal/mol. But when nanotubes has been doped with S and P atomes , the adsorptio...

Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward (C3H4) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of methylacetylene (C3H4) the pristine nanotubes is a bout -1.78kcal/mol. But when nanotube have been doped with Si and Al atomes, the adsorption energy of me...

Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward pyrrole (C5H6N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of pyrrole on the pristine nanotubes is a bout -16.37kcal/mol. But when nanotube have been doped with Si and Al atom...

Abstract: Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C5H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (Ead) of pyridine on the pristine nanotubes is   a bout -73.29kcal/mol. But when nanotubes has been doped with S and P atomes , t...

Density-functional-based and ab initio calculations were implemented at different computational levels to estimate the binding energy of Zn2+ ion adsorbed on the available sites of a silicate MEL-type adsorbent. B3LYP and MP2 were used in combination with the 6-31G*, 6-31+G*, LanL2DZ, 6-311+G*, and Def2-TZVP basis sets. The zinc cation was found to preferentially occupy the 6MR sites followed b...

Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...