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Nano particles@Calix arenas via aqueous  solution

Volume 32, Number 2

Sahar Dehghani

Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran.   Corresponding author Email: sahardehghani27@yahoo.com

DOI : http://dx.doi.org/10.13005/ojc/320224

Article Publishing History
Article Received on :
Article Accepted on :
Article Published : 10 May 2016
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ABSTRACT:

The electronic structure and magnetic properties of Al2O3, GaN and Fe3O4@ Calix (8) COOH have been studied using ONIOM and DFT methods.  The studies focus on how to improve the adsorption of some nano particles solution aqueous for achieving good magnetic and functionalized potential performances. The results revealed that the Fe3O4@ Calix (8) COOH and some of its derivations exhibited better thermodynamic stability. Furthermore, the particle size and magnetic property of the GaN@ Calix (8) COOH nano particles can be controlled by the aqueous. The electrical properties such as NMR Shielding, electron densities, energy densities, potential energy densities, ELF, LOL, ellipticity of electron density, eta index and ECP for nano particles@ Calix (8)COOH have been calculated.

KEYWORDS:

super paramagnetic nano particle; QM/MM simulation; Calix (n)

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Introduction

What makes GaN popular is not only it is more robust but it can emit in the short wave-length part of the visible spectrum. For example, there are now GaN-based high-efficiency blue and green light-emitting diodes [1] And just when researchers thought things could not get better for GaN, a whole new field of research has opened up in the form of GaN nanotubes [2]. These nanotubes were synthesized by an” epitaxial casting” strategy by the research group of Peidong Yang at Lawrence Berkeley National Lab oratory. ZnO nanowires, grown on sapphire wafers, were used as templates for epitaxial overgrowth of thin GaN layers in a chemical vapor

Deposition (CVD) system. The result of electron diffraction measurements showed that the nanotubes obtained in this way are single-crystal, and in this respect they are fundamentally different from theoretically simulated GaN nanotubes [3] with the conventional tubular
forms of carb on atoms [4].

Table 1: All Electron Densities Of Non-Bonded Interactions For Al2O3@ Calix [8]COOH

Atom(number) Density of all electron( Density of alpha(   Density of Beta( Spin Density
Al(1) 0.18 0.09 0.09 0.0
Al(2) 0.18 0.09 0.09 0.0

 

On the other hand, most of the applications require magnetic particles to disperse in a non-magnetic matrix. The matrixes play an important role in determining physical properties of the composite nanoparticle in addition to providing a means of particle dispersion [5].

Fe3O4 is an electrical conductor with conductivity significantly higher than Fe2O3, and this is ascribed to electron exchange between the FeII and FeIII centers [8-11].

Fe3O4 is ferromagnetic with a curie temperature of 858 K and The ferromagnetism of Fe3O4 arises because the electron spins of the FeII and FeIII ions in the octahedral sites are coupled and the spins of the FeIII ions in the tetrahedral sites are coupled but anti-parallel to the former[4-7].

Table 2: All Electron Energies of non-bonded interactions for Fe3O4@ Calix [8]COOH

Atom(number) Lagrangian kinetic [G(r)]energy( Hamiltonian kinetic [K(r)]energy(
Fe(1) 0.34 0.41
Fe(2) 0.36 0.52
Fe(3) 0.32 0.41

 

Nano-Magnetites have shown great potential applications in the field of in vitro and in vivo biomedicine, including cellular therapy in cell labeling, separation and purification, target-drug delivery, and hyperthermia treatment of cancers.

Magnetic nanoparticles have attracted much interest not only in the field of magnetic recording but also in the areas of medical field of magnetic sensing. Especially, nanoparticles of iron oxide are reported to be applicable as a material for use in drug delivery systems, magnetic resonance imaging, and cancer therapy [5−8].

Table 3: Laplacian, ELF, LOL and Local information entropy of non-bonded interactions for Fe3O4@ Calix [8]COOH 

Atom(number) Laplacian of electron density( Electron localization function (ELF) ( Local information entropy(
Fe(1) -0.12 0.47 0.33
Fe(2) -0.41 0.21 0.41
Fe(3) -0.38 0.34 0.12

 

Fe3O4 is used as a catalyst in the Haber process and in the water gas shift reaction [12,13].

The latter uses an HTS (high temperature shift catalyst) of iron oxide stabilized by chromium oxide [11, 12]. This iron-chrome catalyst is reduced at reactor start up to generate Fe3O4 from α-Fe2O3 and Cr2O3 to CrO3 [13].

In this work the Al2O3, GaN and Fe3O4@ Calix (8) COOH have been investigated and the catalysis’s properties of these nanoparticles have been studied

The data have been compared with the those nanoparticles @ CWCNNTs and BNNTs

Carbon nanotube (CNT) is a representative nano-material. CNT is a cylindrically shaped carbon material with a nano-metric-level diameter [11-38].Its structure, which is in the form of a hexagonal mesh, resembles a graphite sheet and it carries a carbon atom located on the vertex of each mesh. The sheet has rolled and its two edges have connected seamlessly [39-45].

Table 4: Average local ionization energy, RDG and ESP of non-bonded interactions for GaN@ Calix [8]

Atom(number) Reduced density gradient(RDG)( Average local ionization energy ESP from electron charge (
Ga(1) 0.30 0.31 -0.21
N(2) 0.34

0.33

 -0.51

 

Although it is a commonplace material using in pencil leads, its unique structure causes it to present characteristics that had not found with any other materials. CNT can be classified into single-wall CNT, double-wall CNT and multi-wall CNT according to the number of layers of the rolled graphite [46, 70].

The type attracting most attention is the single-wall CNT, which has a diameter deserving the name of “nanotube” of 0.4 to 2 nanometers. The length is usually in the order of microns, but single-wall CNT with a length in the order of centimeters has recently released.

The length is usually in the order of microns, but single-wall CNT with a length about centimeters have recently released. The extremities of the CNT have usually closed with lids of the graphite sheet [70-85].

CNT can be classified into single-wall CNT, double-wall CNT and multi-wall CNT according to the number of layers of the rolled graphite. The type attracting most attention is the single-wall CNT, which has a diameter deserving the name of “nanotube” of 0.4 to 2 nanometers [51-69].

The lids consist of hexagonal crystalline structures (six-membered ring structures) and a total of six pentagonal structures (five-membered ring structures) placed here and there in the hexagonal structure [86-99]. The first report by Iijima was on the multi wall form, coaxial carbon cylinders with a few tens of nanometers in outer diameter. Two years later single walled nanotubes were reported [80-100]. SWBNNTs have considered as the leading candidate for nano-device applications because of their one-dimensional electronic bond structure, molecular size, and biocompatibility, controllable property of conducting electrical current and reversible response to biological reagents hence SWBNNTs make possible bonding to polymers and biological systems such as DNA and carbohydrates [100-133].&nbsp

Computational Details

Part of the systems including GaN, Al2O3 and Fe3O4@ Calix (8)COOH, and @ SWBNNNTs and SWCNTs have been modeled with ONIOM method and the calculations are carried out with the Molecular Mechanics methods. In this investigation, differences in force field are illustrated by comparing the calculated energy with CHARMM, AMBER and OPLS force fields. Furthermore, a Hyper Chem professional release 7.01 programs is used for the additional calculations.

For non-covalent interactions between nano particles  and Calix (8)COOH , the B3LYP method is unable to describe van der Waals by medium-range interactions. Therefore, the ONIOM methods including 3 levels of 1-high calculation (H), 2-medium calculation (M), and 3-low calculation (L) have been performed in our study for calculating the non-bonded interactions between nanoparticles  and Calix (8)COOH.

Table 5: Lambada2, Wave function value, Ellipticity of electron density and Eta index of non-bonded interactions for Al2O3@ Calix [8]COOH 

Atom(number) Wave function value  Ellipticity of electron density
Al(1) 0.49 0.13
Al(2) 0.57 0.23
O(3) 0.23 0.28

 

The ab-initio and DFT methods are used for the model system of the ONIOM layers and the semi empirical methods of pm6 (including pseudo=lanl2) and Pm3MM are used for the medium and low layers, respectively.

B3LYP and the most other popular and widely used functional are insufficient to illustrate the exchange and correlation energy for distant non-bonded medium-range systems correctly. Moreover, some recent studies have shown that inaccuracy for the medium-range exchange energies leads to large systematic errors in the prediction of molecular properties.

Table 6: All Electron Densities of non-bonded interactions forAl2O3(6, 6)SWBNNTs 

 

Atom(number) Density of all electron( Density of alpha(   Density of Beta( Spin Density
AL(1) 0.23 0.25 0.16 0.0
Al(2) 0.35 0.12 0.15 0.0

 

Table 7. The properties calculated data for Calix[8,8]COOH Table 7: The properties calculated data for Calix[8,8]COOH 

Click here to View table

 

Geometry optimizations and electronic structure calculations have been carried out using the m06 (DFT) functional. This approach is based on an iterative solution of the Kohn-Sham equation of the density functional theory in a plane-wave set with the projector-augmented wave pseudo-potentials. The Perdew-Burke-Ernzerh of (PBE) exchange-correlation (XC) functional of the generalized gradient approximation (GGA) is also used. The optimizations of the lattice constants and the atomic coordinates are made by the minimization of the total energy.

 

Fig.1: Optimized Calix [8] COOH including Fe3, O4, GaN and Al2O3 nanoparticles with DFT methods Figure 1: Optimized Calix [8] COOH including Fe3, O4, GaN and Al2O3 nanoparticles with DFT methods
Click here to View figure

 

The charge transfer and electrostatic potential-derived charge were also calculated using the Merz-Kollman-Singh chelp or chelpG the charge calculation methods based on molecular electrostatic potential (MESP) fitting are not well-suited for treating larger systems whereas some of the innermost atoms are located far away from the points at which the MESP is computed. In such a condition, variations of the innermost atomic charges will not head towards a significant change of the MESP outside of the molecule, meaning that the accurate values for the innermost atomic charges are not well-determined by MESP outside the molecule . The representative atomic charges for molecules should be computed as average values over several molecular conformations.

Fig.2 The Calix [8,8]COOH situations versus axis Figure 2: The Calix [8,8]COOH Situations Versus Axis
Click here to View figure

 

Fig.3: Shaded map including projection for calix [8]COOH Figure 3: Shaded map including projection for calix [8]COOH 

Click here to View figure

 

A detailed overview of the effects of the basis set and the Hamiltonian on the charge distribution can be found in references . The charge density profiles in this study has been extracted from first-principles calculation through an averaging process as described in reference [122-124]. The interaction energy for capacitor was calculated in all items according to the equation as follows:

Formula

 

Where the “ΔEs ” is the stability energy.

The electron density, electron spin density, electron localization function (ELF), total electrostatic potential (ESP), value of orbital wave-function, electrostatic potential from nuclear atomic charges and localized orbital locator (LOL) which has been  defined by Becke & Tsirelson, as well as the exchange-correlation density, correlation hole and correlation factor, and the average local ionization energy using the Multifunctional Wave-function analyzer have also been calculated in this study [122-124]. The contour line map was also drawn using the Multi wfn software [122, 124]. The solid lines indicate positive regions, while the dash lines indicate negative regions. The contour line corresponding to VdW surface which is defined by R. F. W Bader is plotted in this study. This is specifically useful to analyze distribution of electrostatic potential on VdW surface.

Fig.4 Relief map for Calix [8]COOH Figure 4: Relief map for Calix [8]COOH 

Click here to View figure

 

Theoretical Background

electron density

The electron density has been defined as p(r) = ηi|Φi(r)|2= Σiηi|ΣC∫xi(r)|2(2). Where x is basis function,  is occupation number of orbital (i), Φ is orbital wave function, and C is coefficient matrix. Atomic unit for electron density can be explicitly written as:

Formula

 

Locally depleted and locally concentrated are the positive and negative value of these functions, respectively. The relationships between  and valence shell electron pair repulsion or VSEPR model, electron localization, chemical bond type, and chemical reactivity have been investigated by Bader [133].

The kinetic energy density is not uniquely defined, since the expected value of kinetic energy operator <Φ|-(1/2)ν2|Φ> can be recovered by integrating kinetic energy density from alternative definitions. One of commonly used definition is:

Formula

Lagrangian kinetic energy density, “G(r)” is also known as positive definite kinetic energy density.

Formula

 

K(r) and G(r) are directly related by Laplacian of electron density

Formula

Becke and Edgecombe noted that spherically averaged like spin conditional pair probability has direct correlation with the Fermi hole and then suggested electron localization function (ELF)

Formula

 

Savin et al. have investigated the ELF in the view point of kinetic energy, [134] which makes ELF also meaningful for Kohn-Sham DFT wave-function or even post-HF wave-function. They indicated that D(r) reveals the excess kinetic energy density caused by Pauli repulsion, while D0(r) can be considered as Thomas-Fermi kinetic energy density [135].

Localized orbital locator (LOL) is another function for locating high localization regions likewise ELF, defined by Schmider and Becke in the paper [136]. LOL(r) = t(r)/1+t(r)    (13)

Formula

for spin-polarized system and close-shell system are defined in the same way as in ELF [137].

Result and discussion: functionalized

This study mainly focuses on the magnetic properties of nanoparticles in a non-bonded system with Calix (8) COOH and (n, n) SWCNTs core-shells. The non-bonded interaction is shown in figs1-7. As it is indicated in tables 1-7, the electrical properties can be obtained from changes in the non-bonded interactions. Electron densities, energy densities, Potential energy densities, ELF, LOL, and Ellipticity of electron density, eta index and ECP for nanoparticles @ Calix (8)COOH and nanoparticles @ SWCNTs were calculated of each simulation (Tables 1-7).

The largest electron localization is located on Al2O3 where the electron motion is more likely to be confined within that region. If electrons are completely localized in the GaN, they can be distinguished from the ones outside. As shown in tables 1-8 the large ELF is close to the Al2O3 atoms. The regions with large electron localization need to have large magnitudes of Fermi-hole integration which would lead the nanoparticles towards superparamagnetic. The fermi hole is a six-dimension function and as a result, it is difficult to be studied visually. Based on equations 12, 13 and 14, Becke and Edgecombe noted that the Fermi hole is a spherical average of the spin which is in good agreement with our results in tables and Figs.

 Fig5. Color and contour map for the Calix[8]COOH Figure 5: Color and contour map for the Calix[8]COOH 


Click here to View figure

 

ELF indicates that it is actually a relative localization and must be accounted within the range of [0, 1]. A large ELF value corresponds to largely localized electrons which indicate that a covalent bond, a lone pair or inner shells of the atom is involved. According to equation 16, LOL can be interpreted similar to ELF in terms of kinetic energy, though; LOL can also be interpreted in terms of localized orbitals. Small (large) LOL value usually appears in boundary (inner) region of localized orbitals due to the large (small) gradient of orbital wave-function in this area. The value range of LOL is identical to ELF, namely [0, 1].

 

Fig.6.Density of states for Fe3O4@ calix [8]COOH including TDOS, PDOS, and OPDOS Figure 6:Density of states for Fe3O4@ calix [8]COOH including TDOS, PDOS, and OPDOS 

Click here to View figure

 

The total electrostatic potential (ESP) measures the electrostatic interaction between a unit point charges placed at r and the system of interest. A positive (negative) value implies that current position is dominated by nuclear (electronic) charges. Molecular electrostatic potential (ESP) has been widely used for prediction of nucleophilic and electrophilic sites for a long time.

It is also valuable in studying hydrogen bonds, halogen bonds, molecular recognitions and the intermolecular interaction of aromatics.[138-142]

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