Theoretical study of structure and non-linear optical properties of Zn(II) porphyrin adsorbed on carbon nanotubes

Souza, Leonardo A. De; Silva, Antônio M. da; Junqueira, Geórgia M. A.; Carvalho, Ana Claudia Monteiro; Santos, Hélio F. Dos

doi:10.1016/j.theochem.2010.08.018

Cited by 16 publications

(7 citation statements)

References 40 publications

(56 reference statements)

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“…Therefore their definitions and concepts can be found in many papers [42][43][44]. It is important to note that these quantities can be expressed through x, y, z components as follows:…”

Section: Polarizability and Hyperpolarizabilitymentioning

confidence: 99%

Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms

2014

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We investigated the effects of substitution on the sumanene benzylic CH2 groups with BH and NH groups using density functional theory computations. Our study shows that various properties of sumanene could be finely tuned for the application in the areas closely related to the materials science. Structural properties are significantly altered with such modifications and other properties as well. Charge distributions were evaluated through natural population analysis (NPA), while stability of investigated structures was investigated using quantum molecular descriptors. Using molecular orbital analysis further insight into the effects of substitution was obtained. Potential of sumanene as a candidate for application in the field of organic electronics is assessed through calculations of exciton binding energy. Non-linear optical properties of investigated structures were investigated using the first hyperpolarizability tensor. Special attention was paid to the aromaticity of sumanene. This property was evaluated employing NICS parameter while for detailed study of obtained results we used NBO and NBOdel analysis.

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“…Therefore their definitions and concepts can be found in many papers [42][43][44]. It is important to note that these quantities can be expressed through x, y, z components as follows:…”

Section: Polarizability and Hyperpolarizabilitymentioning

confidence: 99%

Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms

2014

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“…As a result, novel materials are obtained with improved processability, necessary for building molecular devices suitable for constitution of electronic systems, 1,2 gases sensors and storage, 3,4 heavy metal and nano-metallic particulate selective adsorption devices 5,6 and also drug delivery systems. [7][8][9][10] The functionalization is made through physical 11,12 or chemical routes, 13,14 doping with different atoms 15 and oxidation reactions [16][17][18][19][20][21][22] of the nanostructure surface. The latter process is oen responsible for improving the properties of carbon nanotubes (CNT) and nanocones (CNC) such as solubility in organic solvents and dispersion in polar solvents such as water.…”

Section: Introductionmentioning

confidence: 99%

“…The adsorption energy is higher in the case of zigzag (8,0) model due its larger curvature effect in relation to the zigzag (12,0) model. The (12,0) CNT results showed that the process of chemisorption of the NO 3 + NO 3 system was exothermic, with adsorption energy À0.75 eV, and became endothermic (+0.5 eV) when NO 2 + NO 2 bimolecular conguration is employed. Recently, Da Silva Jr et al 17a performed DFT calculations to analyze the structural, electronic, vibrational and energetic properties of the chemical reaction formed between the armchair (6,6) CNT and the acid-base dissociation products of nitric acid.…”

Section: Introductionmentioning

confidence: 99%

Oxidized single-walled carbon nanotubes and nanocones: a DFT study

2017

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“…In addition, porphyrins and phthalocyanines as well as their metal complexes can have different orientations on the carbon nanotube surface [21,23]. The energy difference between the two types of macromolecules depends both on the nature of the central metal atom and the nature of macrocyclic molecule.…”

Section: Introductionmentioning

confidence: 99%

Interaction of metal phthalocyanines with carbon zigzag and armchair nanotubes with different diameters

Краснов

Basova

Hassan

2018

Applied Surface Science

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Quantum-chemical calculations of the association of metal free, cobalt, copper and zinc phthalocyanines (MPc) with carbon zigzag and armchair nanotubes (CNTs) with diameters in the range of 7-14 Å were carried out by the DFT method with the use of BH van der Waals density functional and DZP atomic basis set. It was shown that interaction energy between the phthalocyanine molecules and the CNTs, as a whole, increases with an increase of the diameter of carbon nanotubes.However, in the case of CNT(n,0) the energy reaches its maximal value at n = 16 or 17 depending on the central metal atom and phthalocyanine orientation on the carbon nanotubes surface. Up to diameter of 10.5 Å of the CNTs, stronger binding of the considered MPc macrocyclic molecules is observed with carbon armchair nanotubes. However, in the case of higher diameters the phthalocyanines are associated more strongly with the zigzag CNTs.

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Theoretical study of structure and non-linear optical properties of Zn(II) porphyrin adsorbed on carbon nanotubes

Cited by 16 publications

References 40 publications

Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms

Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms

Oxidized single-walled carbon nanotubes and nanocones: a DFT study

Interaction of metal phthalocyanines with carbon zigzag and armchair nanotubes with different diameters

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