Optical Properties of Ag/Polyvinylidene Fluoride Nanocomposites: A Theoretical Study

Rowan, Christopher K.; Paci, Irina

doi:10.1021/jp200428e

Cited by 17 publications

(6 citation statements)

References 70 publications

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“…The calculations are performed using the simplest approach based on the dipolar transition matrix element between different eigenfunctions of the self-consistent Hamiltonian. 77 The reliability of this DFT method has already been proven for similar kinds of systems. [78][79][80][81] 3.…”

Section: Computational Detailsmentioning

confidence: 98%

Computational studies on structural and optical properties of single-stranded DNA encapsulated silver/gold clusters

et al. 2012

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Using a combined approach of molecular dynamics (MD) and density functional theoretical (DFT) calculations, we perform the investigation of structures, energetics and optical properties of Ag 12 and Au 12 clusters in the presence of single-stranded DNA (ssDNA) scaffold of various nucleobase sequences (i.e. ssdA 12 , ssdT 12 , ssdG 12 and ssdC 12 ). The individual ssDNA undergoes various conformational changes in the presence of different metal clusters during the course of 1.5 ns MD simulations in aqueous media. We find that ssdG 12 interacts strongly with the Ag 12 cluster while ssdA 12 shows greater binding affinity towards the Au 12 cluster. We also find that the two different kinds of binding modes of a nucleobase play a key role in deciding the overall structure and stability of the complex while interacting with metal clusters. The metal clusters form nanocomposites with ssDNA either via p-stacking and/or by the interaction mediated through specific atoms (nitrogen and/or oxygen) present in the nucleobases. The optical response properties of these Ag 12 /Au 12 -ssDNA composites together with the bare metal clusters are calculated with the MD simulated structures alone, which are comparable with experimental results. The optical absorption characteristics of metal clusters are little affected by the presence of ssDNA scaffold due to the frontier orbital localization mainly on the metal clusters or ssDNA.

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Section: Computational Detailsmentioning

confidence: 98%

Computational studies on structural and optical properties of single-stranded DNA encapsulated silver/gold clusters

et al. 2012

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“…The frequency-dependent polarizability is relatively hard to compute, as it formally involves solving the time-dependent Schrödinger equation and/or scanning through the range of relevant frequencies [48]. Consequently, only relatively few studies consider the polarizability dispersion in organic polymers [49,50].…”

Section: B First-principles Molecular Polarizability Calculationsmentioning

confidence: 99%

Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers

Afzal¹,

Chen²,

Hachmann³

2017

Preprint

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Organic materials with a high index of refraction (RI) are attracting considerable interest due to their potential application in optic and optoelectronic devices. However, most of these applications require an RI value of 1.7 or larger, while typical carbon-based polymers only exhibit values in the range of 1.3–1.5. This paper introduces an efficient computational protocol for the accurate prediction of RI values in polymers to facilitate in silico studies that an guide the discovery and design of next-generation high-RI materials. Our protocol is based on the Lorentz-Lorenz equation and is parametrized by the polarizability and number density values of a given candidate compound. In the proposed scheme, we compute the former using first-principles electronic structure theory and the latter using an approximation based on van der Waals volumes. The critical parameter in the number density approximation is the packing fraction of the bulk polymer, for which we have devised a machine learning model. We demonstrate the performance of the proposed RI protocol by testing its predictions against the experimentally known RI values of 112 optical polymers. Our approach to combine first-principles and data modeling emerges as both a successful and highly economical path to determining the RI values for a wide range of organic polymers.

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“…The calculations were performed using the simplest approach based on the dipolar transition matrix element between different Kohn–Sham eigenfunctions of the self‐consistent Hamiltonian 91. 92 Recent reports have proved the effectiveness of this method for optical calculations in larger molecular complexes 93. 94…”

Section: Resultsmentioning

confidence: 99%

“…[91,92] Recent reports have proved the effectiveness of this method for optical calculations in larger molecular complexes. [93,94] It was shown that natural duplex DNA has optical absorption peaks above 3.0 eV because of the nucleobase p-p* orbital transition. [68] In the present study, as shown in Figure 6, we also found low-energy peaks only above 3.0 eV in the absorption spectrum of Ag + -DNA.…”

Section: Optical Absorptionmentioning

confidence: 99%

Structural, Electronic, and Optical Properties of Metallo Base Pairs in Duplex DNA: A Theoretical Insight

Samanta

Manna

Pati

2012

Chemistry An Asian Journal

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Using density functional theory calculations, we investigated the structural, energetic, electronic, and optical properties of recently synthesized duplex DNA containing metal-mediated base pairs. The studied duplex DNA consists of three imidazole (Im) units linked through metal (Im-M-Im, M = metal) and four flanking A:T base pairs (two on each side). We examined the role of artificial base pairing in the presence of two distinctive metal ions, diamagnetic Ag(+) and magnetic Cu(2+) ions, on the stability of duplex DNA. We found that metal-mediated base pairs form stable duplex DNA by direct metal ion coordination to the Im bases. Our results suggest a higher binding stability of base pairing mediated by Cu(2+) ions than by Ag(+) ions, which is attributed to a larger extent of orbital hybridization. We furthermore found that DNA modified with Im-Ag(+)-Im shows the low-energy optical absorption characteristic of π-π*orbital transition of WC A:T base pairs. On the other hand, we found that the low-energy optical absorption peaks for DNA modified with Im-Cu(2+)-Im originate from spin-spin interactions. Additionally, this complex exhibits weak ferromagnetic coupling between Cu(2+) ions and strong spin polarization, which could be used for memory devices. Moreover, analyzing the role of counter ions (Na(+)) and the presence of explicit water molecules on the structural stability and electronic properties of the DNA duplex modified with Im-Ag(+)-Im, we found that the impact of these two factors is negligible. Our results are fruitful for understanding the experimental data and suggest a potential route for constructing effective metal-mediated base pairs in duplex DNA for optoelectronic applications.

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Optical Properties of Ag/Polyvinylidene Fluoride Nanocomposites: A Theoretical Study

Cited by 17 publications

References 70 publications

Computational studies on structural and optical properties of single-stranded DNA encapsulated silver/gold clusters

Computational studies on structural and optical properties of single-stranded DNA encapsulated silver/gold clusters

Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers

Structural, Electronic, and Optical Properties of Metallo Base Pairs in Duplex DNA: A Theoretical Insight

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