A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster

Azpiroz, Jon M.; Matxain, Jon M.; Infante, Ivan; López, Xabier; Ugalde, Jesús M.

doi:10.1039/c3cp51687c

Cited by 58 publications

(83 citation statements)

References 71 publications

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“…These data clearly indicate that the ligand passivation has a significant effect on electronic absorption bands of the CdSe core. Similar blue-shifts were found in UV-vis spectra of (CdSe) 13 passivated by methylamine ligands [36,55,64,65]. The authors [35] then computed the detailed excitation transition energies, oscillator strengths, and related molecular orbital composition, to further understand the origin of the electronic absorption peak.…”

Section: Blue-shifts In Uv-vis Spectra Due To Ligand Passivationmentioning

confidence: 54%

“…Ugalde and coworkers [36] also performed computational modeling of the putative low-lying isomers of (CdSe) 13 , for both bare and small-organic-molecule-protected (e.g., methylamine, pyridine) ones, using a similar DFT approach. As shown in Fig.…”

Section: (Cdse) 13 Coating With Small Organicsmentioning

confidence: 99%

“…In the case of CdSe, n = 19 has also been reported to be magic. Among all the II-VI semiconductor QDs, CdSe, particularly (CdSe) 13 , is probably the most extensively studied QD [35][36][37].…”

Section: (Cdse) 13 Coating With Ligandsmentioning

confidence: 99%

“…8.4, three types of isomers have been considered in their DFT calculations for (CdSe) 13 : (a) the allegedly more stable isomer, consisting of a Se atom encapsulated in the center of a puckered Cd 13 Se 12 cage and exhibiting C3 symmetry (see above in Sect. 8.2); (b) a hollow (CdSe) 13 cluster with C1 symmetry; and (c) a (CdSe) 13 cluster with C3v symmetry sliced from bulk wurtzite [36]. All geometries have been fully optimized using dispersion corrected (D3) Perdew-Burke-Ernzerhof (PBE) [69] exchange-correlation functional, as implemented in the ADF 2012.01 program [70].…”

Section: (Cdse) 13 Coating With Small Organicsmentioning

confidence: 99%

“…Interestingly, the density of states (DOS) share similar characteristics as vibrational spectra, even though there is no coordination of vibration modes between the ligands and the central QD. Section 8.3 illustrates another interesting study by Ugalde and coworkers [36] with DFT, which shows that passivation by small organic molecules (methyl amine, pyridine) on CdSe QDs also undergoes a weakly coupled electrostatic interaction formation rather than a weak van der Waals interaction between molecules. These findings provide insights to the design of safer passivation of QDs for biomedical applications.…”

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confidence: 95%

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Quantum Dots and Their Ligand Passivation

Zhou

2015

Modeling of Nanotoxicity

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Another major category of nanoparticles are quantum dots (QDs), which are semiconductor nanocrystals (*2-100 nm) with unique optical and electrical properties, and widely used in biomedical imaging and the electronics industries [1][2][3][4][5][6][7][8][9]. These II-VI semiconductor nanostructures (II = Zn, Cd; VI = O, S, Se, Te) display outstanding properties distinct from their bulk counterparts like broad excitation bands, large extinction coefficient, tunable emission features, bright photoluminescence, nonlinear optical properties, and high stability against photobleaching and chemicals due to the quantum nanoconfinement. These characteristic features of QDs make them amenable for solar cell components, optical sensors, and optoelectronic devices [1][2][3][4][5][6][7][8][9]. The unique fluorescence spectrum of QDs also renders them optimal fluorophores for biomedical imaging. The advantages of using QDs is that their various physicochemical factors such as particles sizes, atomic compositions are easily controllable, and this adaptability of QDs makes their applications more versatile [10][11][12][13][14][15][16]. More interestingly, inorganic QDs with comparable sizes to many biomolecules have recently been proposed as a potential platform for nanodrug carriers and/or diagnostic agents [17][18][19][20][21][22][23][24][25][26][27][28]. These advances have also raised growing concerns on their potential cytotoxicity and biocompatibility of QDs in biological environment.Recent studies suggest that QD toxicity depends on multiple factors derived from both the inherent physicochemical properties of QDs and environmental [19] QD size, charge, concentration, outer coating material, as well as oxidative, photolytic, and mechanical stability can individually or collectively determine the QD toxicity. For instance, Lovrić et al. [20] found that CdTe QDs coated with mercaptopropionic acid (MPA) and cysteamine were cytotoxic to rat pheochromocytoma cell (PC12) cultures at concentrations of 10 μg/mL. Uncoated CdTe QDs were cytotoxic at 1 μg/mL. Cytotoxicity was more pronounced with smaller positively charged QDs (2.2 ± 0.1 nm) than with larger neutrally charged QDs (5.2 ± 0.1 nm)

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Section: Blue-shifts In Uv-vis Spectra Due To Ligand Passivationmentioning

confidence: 54%

Section: (Cdse) 13 Coating With Small Organicsmentioning

confidence: 99%

Section: (Cdse) 13 Coating With Ligandsmentioning

confidence: 99%

Section: (Cdse) 13 Coating With Small Organicsmentioning

confidence: 99%

mentioning

confidence: 95%

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Quantum Dots and Their Ligand Passivation

Zhou

2015

Modeling of Nanotoxicity

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Magic‐Sized Stoichiometric II–VI Nanoclusters

Bootharaju

Baek

Lee

et al. 2020

Small

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Metal chalcogenide nanomaterials have gained widespread interest in the past two decades for their potential optoelectronic, energy, and catalytic applications. The colloidal growth of various forms of these materials, such as nanowires, platelets, and lamellar assemblies, proceeds through certain thermodynamically stable, ultrasmall (<2 nm) intermediates called magic‐sized nanoclusters (MSCs). Due to quantum confinement and its resultant intriguing properties, isolation or direct synthesis of MSCs and their structure characterization, which is very much challenging, are current topics of fundamental and applied scientific research. By comprehensive understanding of the structure–activity relationships in MSCs, the nucleation and growth processes can be manipulated, resulting in the synthesis of novel metal chalcogenide materials for various applications. This review focuses on recent advances in the chemical synthesis, characterization, and theoretical calculations of CdSe and its related II–VI nanoclusters. It highlights the studies of photophysical and magneto‐optical properties as well as heteroatom doping of MSCs followed by their chemical transformation to high‐dimensional nanostructures. At the end of the review, future directions and possible ways to overcome the challenges in the research of semiconductor MSCs are also presented.

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Large scale molecular simulations of nanotoxicity

Jimenez-Cruz

Kang

Zhou

2014

WIREs Mechanisms of Disease

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The widespread use of nanomaterials in biomedical applications has been accompanied by an increasing interest in understanding their interactions with tissues, cells, and biomolecules, and in particular, on how they might affect the integrity of cell membranes and proteins. In this mini-review, we present a summary of some of the recent studies on this important subject, especially from the point of view of large scale molecular simulations. The carbon-based nanomaterials and noble metal nanoparticles are the main focus, with additional discussions on quantum dots and other nanoparticles as well. The driving forces for adsorption of fullerenes, carbon nanotubes, and graphene nanosheets onto proteins or cell membranes are found to be mainly hydrophobic interactions and the so-called π-π stacking (between aromatic rings), while for the noble metal nanoparticles the long-range electrostatic interactions play a bigger role. More interestingly, there are also growing evidences showing that nanotoxicity can have implications in de novo design of nanomedicine. For example, the endohedral metallofullerenol Gd@C₈₂(OH)₂₂ is shown to inhibit tumor growth and metastasis by inhibiting enzyme MMP-9, and graphene is illustrated to disrupt bacteria cell membranes by insertion/cutting as well as destructive extraction of lipid molecules. These recent findings have provided a better understanding of nanotoxicity at the molecular level and also suggested therapeutic potential by using the cytotoxicity of nanoparticles against cancer or bacteria cells.

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A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster

Cited by 58 publications

References 71 publications

Quantum Dots and Their Ligand Passivation

Quantum Dots and Their Ligand Passivation

Magic‐Sized Stoichiometric II–VI Nanoclusters

Large scale molecular simulations of nanotoxicity

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