Structural effects of incorporating Cu<sup>+</sup>and Cu<sup>2+</sup>ions into silicate bioactive glasses using molecular dynamics simulations

Soorani, Mitra; Mele, E. J.; Christie, Jamieson K.

doi:10.1039/d2ma00872f

Cited by 7 publications

(4 citation statements)

References 119 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The solutions of metal cations, including Na + , K + , Mg 2+ , Ca 2+ , Mn 2+ , Fe 2+ , Co 2+ , Ni 2+ , Zn 2+ , Cd 2+ , Cr 3+ , Al 3+ and Fe 3+ , were prepared from their nitrate salts in MeCN. 1 H NMR spectrum was taken on a JEOL JNM-ECS 400M spectrometer. Chemical shifts (δ) are reported in ppm, relative to tetramethylsilane.…”

Section: General Informationmentioning

confidence: 99%

“…Cupric salts are widely employed for wood and leather treatment, plant disease, and water treatment. Moreover, copper(II) cations (Cu 2+ ), as a cofactor and/or structural component of various enzymes, are involved in many physiological pathways [1]. The fundamental research on Cu 2+ detection is crucial to environmental monitoring and biological research.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

A Novel Rhodamine B Derivative as a “Turn-on” Fluorescent Probe for Cu 2+ with High Selectivity and Sensitivity

Liu,

Zou,

2024

Preprint

View full text Add to dashboard Cite

The quantity of “turn-on” probes for Cu2+ is relatively small, and the interference of other metal cations is obvious. In this research, a rhodamine B-based probe, 1-phenyl-3-methyl-5-hydroxypyrazole-4-benzoyl(rhodamine B) hydrazone (RBHP), was synthesized and characterized by 1H NMR, electrospray ionization mass spectrum, elemental analyses, and X-ray single crystal diffraction. Selectivity studies on RBHP to metal cations, and fluorescence and UV–vis absorption spectra titrations of Cu2+ were also conducted. RBHP showed an extremely low fluorescence background signal in acetonitrile and could produce a “turn-on” fluorescent response to Cu2+. While, Na+, K+, Mg2+, Ca2+, Mn2+, Fe2+, Co2+, Ni2+, Zn2+, Cd2+, Cr3+, Al3+ and Fe3+ induced no interference or very weak interference for the detection of Cu2+. RBHP could recognize Cu2+ with a low limit of quantification at 15 µM (~ 0.95 mg/L). RBHP revealed a possibility as a “turn-on” fluorescent probe for Cu2+ with high selectivity and sensitivity.

show abstract

Section: General Informationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A Novel Rhodamine B Derivative as a “Turn-on” Fluorescent Probe for Cu 2+ with High Selectivity and Sensitivity

Liu,

Zou,

2024

Preprint

View full text Add to dashboard Cite

show abstract

“…They exist in two forms: Cuprous oxide (Cu2O) and Cupric oxide (CuO), each possessing distinct colors, crystal structures, and physical properties. The oxidation state of copper (Cu) determines the chemistry of these oxides, with Cu2O containing Cu + and CuO containing Cu 2+ [5,6].…”

Section: Introductionmentioning

confidence: 99%

Investigating the Influence of Exchange-correlation Effects and the Hubbard Term on the Electronic Bands of Defected Cu2o: a Dft Study

Idowu,

Mohammed,

Umar

et al. 2024

Preprint

View full text Add to dashboard Cite

This study investigates the structural and electronic properties of defected Cu2O using density functional theory (DFT) within the Quantum Espresso package, incorporating plane wave and pseudopotential methods. The analysis includes three exchange-correlation functionals: Perdew-Burke-Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), and local density approximation (LDA), with and without the Hubbard term (U=8.5 eV for Cu and O). The study reveals that PBE and PBEsol underestimate the experimental lattice constant 'b' while PZ-LDA provides values closer to the experimental data. The lattice parameters for PBEsol (b = 7.6940 Å) and PZ-LDA (b = 7.7006 Å) were observed to deviate from the initial lattice parameter (b = 8.5040 Å). Bond distances, such as Cu-O and O-O, are overestimated across all functionals, with PBE yielding the highest values (Cu-O = 1.9082 Å, O-O = 3.8027 Å) compared to PZ-LDA (Cu-O = 1.9077 Å, O-O = 3.8018 Å) and PBEsol (Cu-O = 1.8652 Å, O-O = 3.7406 Å). The Cu-Cu bond distance showed a modulated pattern with LDA underestimating these values (Cu-Cu = 3.1776 Å). Bond angles in the structure also varied, with angles such as Cu5∠O11∠Cu6, Cu5∠O11∠Cu7, and Cu6∠O11∠Cu7 showing significant deviations across functionals. The inter-atomic distances at the vacant site also exhibited noticeable changes post-relaxation, particularly with PBEsol and LDA, where the distances between Cu atoms such as Cu11 to Cu21 (2.4855 Å), Cu06 to Cu16 (2.4855 Å), and Cu06 to Cu11 (2.6653 Å) differed from the initial values (3.006 Å). The inclusion of the Hubbard term notably impacted the band structure, improving the band gap values for all functionals. The Fermi energy (eV) for PBE (1.97 eV), PBEsol (1.05 eV), and LDA (1.27 eV) showed varied deviations. The study highlights the Jahn-Teller distortion effect, particularly at the Cu-Cu bond length at the oxygen vacant site, and underscores the importance of Cu 3dxz, 3dyz, and O 2s orbital hybridization in forming the defected Cu2O band gap. The research therefore, underscores the necessity of accounting for exchange-correlation effects and the Hubbard term in accurately modeling defected Cu2O, contributing to a deeper understanding of its electronic properties and guiding future doping investigations.

show abstract

“…Although copper is recognized for its pivotal role in hemostasis and bone formation, an excess amount of this element can be cytotoxic [36]. Studies have reported that the body tolerates low doses of copper, typically up to 8.66 mg kg −1 , while doses ranging from 50 to 54.4 mg kg −1 can be lethal due to the generation of free radicals, resulting in toxicity and inflammatory effects [36][37][38].…”

Section: Introductionmentioning

confidence: 99%

Antibacterial Biomaterial Based on Bioglass Modified with Copper for Implants Coating

Hammami

Gavinho

Jakka

et al. 2023

JFB

View full text Add to dashboard Cite

Biofilm-related implant infections pose a substantial threat to patients, leading to inflammation in the surrounding tissue, and often resulting in implant loss and the necessity for additional surgeries. Overcoming this implantology challenge is crucial to ensure the success and durability of implants. This study shows the development of antibacterial materials for implant coatings by incorporating copper into 45S5 Bioglass®. By combining the regenerative properties of Bioglass® with the antimicrobial effects of copper, this material has the potential to prevent infections, enhance osseointegration and improve the long-term success of implants. Bioglasses modified with various concentrations of CuO (from 0 to 8 mol%) were prepared with the melt-quenching technique. Structural analysis using Raman and FTIR spectroscopies did not reveal significant alterations in the bioglasses structure with the addition of Cu. The antibacterial activity of the samples was assessed against Gram-positive and Gram-negative bacteria, and the results demonstrated significant inhibition of bacterial growth for the bioglass with 0.5 mol% of CuO. Cell viability studies indicated that the samples modified with up to 4 mol% of CuO maintained good cytocompatibility with the Saos-2 cell line at extract concentrations up to 25 mg/mL. Furthermore, the bioactivity assessment demonstrated the formation of a calcium phosphate (CaP)-rich layer on the surfaces of all bioglasses within 24 h. Our findings show that the inclusion of copper in the bioglass offers a significant enhancement in its potential as a coating material for implants, resulting in notable advancements in both antibacterial efficacy and osteointegration properties.

show abstract

Structural effects of incorporating Cu⁺and Cu²⁺ions into silicate bioactive glasses using molecular dynamics simulations

Abstract: Copper oxide containing bioactive glasses have drawn attention because of their unique properties as biomaterial for targeted tissue engineering applications. This is due to their ability in acting as stimulants...

Cited by 7 publications

References 119 publications

A Novel Rhodamine B Derivative as a “Turn-on” Fluorescent Probe for Cu 2+ with High Selectivity and Sensitivity

A Novel Rhodamine B Derivative as a “Turn-on” Fluorescent Probe for Cu 2+ with High Selectivity and Sensitivity

Investigating the Influence of Exchange-correlation Effects and the Hubbard Term on the Electronic Bands of Defected Cu2o: a Dft Study

Antibacterial Biomaterial Based on Bioglass Modified with Copper for Implants Coating

Contact Info

Product

Resources

About

Structural effects of incorporating Cu+and Cu2+ions into silicate bioactive glasses using molecular dynamics simulations

Abstract: Copper oxide containing bioactive glasses have drawn attention because of their unique properties as biomaterial for targeted tissue engineering applications. This is due to their ability in acting as stimulants...

Cited by 7 publications

References 119 publications

A Novel Rhodamine B Derivative as a “Turn-on” Fluorescent Probe for Cu 2+ with High Selectivity and Sensitivity

A Novel Rhodamine B Derivative as a “Turn-on” Fluorescent Probe for Cu 2+ with High Selectivity and Sensitivity

Investigating the Influence of Exchange-correlation Effects and the Hubbard Term on the Electronic Bands of Defected Cu2o: a Dft Study

Antibacterial Biomaterial Based on Bioglass Modified with Copper for Implants Coating

Contact Info

Product

Resources

About

Structural effects of incorporating Cu⁺and Cu²⁺ions into silicate bioactive glasses using molecular dynamics simulations