scholarly journals Charging and ultralong phosphorescence of lanthanide facilitated organic complex

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Waygen Thor ◽  
Yue Wu ◽  
Lei Wang ◽  
Yonghong Zhang ◽  
Peter A. Tanner ◽  
...  
Keyword(s):  
Triplet State ◽  
Density Functional ◽  
Lanthanide Complex ◽  
Data Encryption ◽  
Organic Complex ◽  
Functional Theory ◽  
Continuous Irradiation ◽  
Photophysical Processes ◽  
Cryogenic Conditions ◽  
Insight Into

AbstractEmission from the triplet state of an organo-lanthanide complex is observed only when the energy transfer to the lanthanide ion is absent. The triplet state lifetime under cryogenic conditions for organo-lanthanide compounds usually ranges up to tens of milliseconds. The compound LaL1(TTA)3 reported herein exhibits 77 K phosphorescence observable by the naked eye for up to 30 s. Optical spectroscopy, density functional theory (DFT) and time-dependent DFT techniques have been applied to investigate the photophysical processes of this compound. In particular, on-off continuous irradiation cycles reveal a charging behaviour of the emission which is associated with triplet-triplet absorption because it shows a shorter rise lifetime than the corresponding decay lifetime and it varies with illumination intensity. The discovery of the behaviour of this compound provides insight into important photophysical processes of the triplet state of organo-lanthanide systems and may open new fields of application such as data encryption, anti-counterfeiting and temperature switching.

Orbital transitions: insight into energy transfer through an antenna for an organo-lanthanide complex

2021 ◽  
Author(s):  
Waygen Thor ◽  
Yonghong Zhang ◽  
Ka Leung Wong ◽  
Peter A Tanner
Keyword(s):  
Density Functional Theory ◽  
Energy Transfer ◽  
Dft Calculations ◽  
Experimental Work ◽  
Lanthanide Complexes ◽  
Density Functional ◽  
Lanthanide Complex ◽  
Functional Theory ◽  
Insight Into

Supported by experimental work, wavefunction theory (WFT) calculations and density functional theory (DFT) calculations employing a range of functionals have been performed for two lanthanide complexes to investigate, in gas...

scholarly journals Ab Initio Study of Ferroelectric Critical Size of SnTe Low-Dimensional Nanostructures

Nanomaterials ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 732 ◽  
Author(s):  
Takahiro Shimada ◽  
Koichiro Minaguro ◽  
Tao Xu ◽  
Jie Wang ◽  
Takayuki Kitamura
Keyword(s):  
Density Functional ◽  
Critical Size ◽  
Density Functional Theory Calculations ◽  
Cell Width ◽  
Functional Theory ◽  
Unit Cells ◽  
Principle Density Functional Theory ◽  
Low Dimensional ◽  
Insight Into ◽  
Ferroelectric Perovskite

Beyond a ferroelectric critical thickness of several nanometers existed in conventional ferroelectric perovskite oxides, ferroelectricity in ultimately thin dimensions was recently discovered in SnTe monolayers. This discovery suggests the possibility that SnTe can sustain ferroelectricity during further low-dimensional miniaturization. Here, we investigate a ferroelectric critical size of low-dimensional SnTe nanostructures such as nanoribbons (1D) and nanoflakes (0D) using first-principle density-functional theory calculations. We demonstrate that the smallest (one-unit-cell width) SnTe nanoribbon can sustain ferroelectricity and there is no ferroelectric critical size in the SnTe nanoribbons. On the other hand, the SnTe nanoflakes form a vortex of polarization and lose their toroidal ferroelectricity below the surface area of 4 × 4 unit cells (about 25 Å on one side). We also reveal the atomic and electronic mechanism of the absence or presence of critical size in SnTe low-dimensional nanostructures. Our result provides an insight into intrinsic ferroelectric critical size for low-dimensional chalcogenide layered materials.

A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine

2016 ◽  
Vol 39 (3-4) ◽  
Author(s):  
Sandeep Pokharia ◽  
Rachana Joshi ◽  
Mamta Pokharia ◽  
Swatantra Kumar Yadav ◽  
Hirdyesh Mishra
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Insight Into

AbstractThe quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H

How big is big? Separation by conventional methods, X-ray and electronic structures of positional isomers of bis-tert-butylisocyano adduct of 2(3),9(10),16(17),23(24)-tetrachloro-3(2),10(9),17(16),24(23)-tetra(2,6-di-iso-propylphenoxy)-phthalocyaninato iron(II) complex

2016 ◽  
Vol 20 (01n04) ◽  
pp. 337-351 ◽  
Author(s):  
Derrick R. Anderson ◽  
Pavlo V. Solntsev ◽  
Hannah M. Rhoda ◽  
Victor N. Nemykin
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Positional Isomers ◽  
Excitation Energies ◽  
Functional Theory ◽  
X Ray ◽  
Vertical Excitation ◽  
X Ray Crystallography ◽  
Tddft Calculations ◽  
Insight Into

A presence of bulky 2,6-di-iso-propylphenoxy groups in bis-tert-butylisocyano adduct of 2(3),9(10),16(17),23(24)-tetrachloro-3(2),10(9),17(16),24(23)-tetra(2,6-di-iso-propylphenoxy)-phthalocyaninato iron(II) complex allows separation of two individual positional isomers and a mixture of the remaining two isomers using conventional chromatography. X-ray structures of “[Formula: see text]” and “[Formula: see text]” isomers were confimed by X-ray crystallography. Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations of each individual positional isomer allowed insight into their electronic structures and vertical excitation energies, which were correlated with the experimental UV-vis and MCD spectra.

DFT Calculations on Group 5 Mixed Metal Tetramers: TaxNbyVz (x + y + z = 4)

2004 ◽  
Vol 57 (12) ◽  
pp. 1197 ◽  
Author(s):  
Magdalene A. Addicoat ◽  
Mark A. Buntine ◽  
Gregory F. Metha
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Triplet State ◽  
Density Functional ◽  
Metal Cluster ◽  
Functional Theory ◽  
Mixed Metal ◽  
Mixed Metal Cluster ◽  
Group 5

We report Density Functional Theory (DFT) calculations on mixed-metal tetramers comprised of the Group 5 (Vb) elements V, Nb, and Ta. Our results show that the lowest energy structures for Nb4 and Ta4 are regular tetrahedra with Td symmetry and singlet multiplicity whereas V4 is a triplet state with C2v symmetry. The monosubstituted isomers, A3B, all have C3v symmetry but several higher energy Cs structures have been found that are approximately 100 kJ mol−1 higher in energy. The disubstituted isomers all posses arachno-butterfly structures; the A2B2 types with C2v symmetry and the A2BC types with Cs symmetry. However, the relative openness of the arachno structures is found to be specific to the composition of the mixed-metal cluster.

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