scholarly journals TD-DFT and TD-DFTB Investigation of the Optical Properties and Electronic Structure of Silver Nanorods and Nanorod Dimers

2018 ◽  
Vol 122 (41) ◽  
pp. 23639-23650 ◽  
Author(s):  
Fahri Alkan ◽  
Christine M. Aikens
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Silver Nanorods ◽  
Td Dft

MCD spectroscopy and TD-DFT calculations of a naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer

2013 ◽  
Vol 17 (06n07) ◽  
pp. 489-500 ◽  
Author(s):  
John Mack ◽  
Xu Liang ◽  
Tatiana V. Dubinina ◽  
Larisa G. Tomilova ◽  
Tebello Nyokong ◽  
...  
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Singlet Oxygen ◽  
Magnetic Circular Dichroism ◽  
Basis Sets ◽  
Naphthalene Ring ◽  
B3lyp Functional ◽  
Td Dft

Magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations are used to analyze the electronic structure and optical properties of an alkyl-substituted naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer. An analysis of the MCD spectrum of the naphthalene-ring-bridged dimer relative to those of benzene-bridged compounds reported previously, demonstrates that there is a significantly weaker interaction between the two phthalocyanine rings. TD-DFT results obtained using the B3LYP functional with 6–31G basis sets were found to be problematic. Closer agreement with the experimental data is obtained when the CAM-B3LYP functional is used instead. The naphthalene-ring-bridged compound is found to be unsuitable for use as a photosensitizer for the formation of singlet oxygen, because the ΦT values are negligible.

scholarly journals Electronic structure and optical properties of isolated and TiO 2 ‐grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD‐DFT

2019 ◽  
Vol 40 (29) ◽  
pp. 2530-2538 ◽  
Author(s):  
Syrine Daoudi ◽  
Abderrahmane Semmeq ◽  
Michael Badawi ◽  
Xavier Assfeld ◽  
Youssef Arfaoui ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Water Oxidation ◽  
Test Case ◽  
Free Base ◽  
Td Dft

MCD spectroscopy and TD-DFT calculations of low-symmetry acenaphthoporphyrins with dual fluorescence

2013 ◽  
Vol 17 (10) ◽  
pp. 996-1007 ◽  
Author(s):  
John Mack ◽  
Jun Nakamura ◽  
Tetsuo Okujima ◽  
Hiroko Yamada ◽  
Hidemitsu Uno ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Magnetic Circular Dichroism ◽  
Emission Spectra ◽  
Dual Fluorescence ◽  
Band Region ◽  
Td Dft ◽  
Sign Sequence ◽  
Low Symmetry

Magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations are used to analyze the electronic structure and optical properties of low-symmetry acenaphthoporphyrins with AAAB, ABAB and AABB structures. Evidence for dual fluorescence caused by tautomerism has been identified in the emission spectra of the AAAB and ABAB compounds. The sign sequences observed for the Q and B bands in the MCD spectra have been used to validate the results of the TD-DFT calculations. An anomalous +/- sign sequence is observed in the B band region with ascending energy similar to that reported previously for metal tetraphenyltetraacenaphthoporphyrin complexes.

scholarly journals The effect of doping on the electronic structure and optical properties of silicon biprismanes: DFT and TD-DFT studies

2020 ◽  
Vol 10 (3) ◽  
pp. 294-298
Author(s):  
Mahmoud Ali Salem ◽  
Margarita Gimaldinova ◽  
Aleksey Kochaev ◽  
Mikhail Maslov
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Studies ◽  
Td Dft ◽  
Effect Of Doping

Structural/Property Relationships for Optical Materials

1993 ◽  
Vol 329 ◽  
Author(s):  
Vivien D.
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Electronic Structure ◽  
Chemical Composition ◽  
Field Strength ◽  
Optical Materials ◽  
Site Occupancy ◽  
Laser Materials ◽  
Crystal Field Strength ◽  
The Matrix

AbstractIn this paper the relationships between the crystal structure, chemical composition and electronic structure of laser materials, and their optical properties are discussed. A brief description is given of the different laser activators and of the influence of the matrix on laser characteristics in terms of crystal field strength, symmetry, covalency and phonon frequencies. The last part of the paper lays emphasis on the means to optimize the matrix-activator properties such as control of the oxidation state and site occupancy of the activator and influence of its concentration.

scholarly journals Controlling the non-linear optical properties of MgO by tailoring the electronic structure

2020 ◽  
Vol 126 (3) ◽  
Author(s):  
Mukhtar Hussain ◽  
Hugo Pires ◽  
Willem Boutu ◽  
Dominik Franz ◽  
Rana Nicolas ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

scholarly journals DFT Study of Electronic Structure and Optical Properties of Kaolinite, Muscovite, and Montmorillonite

Crystals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 618
Author(s):  
Layla Shafei ◽  
Puja Adhikari ◽  
Wai-Yim Ching
Keyword(s):  
Mechanical Properties ◽  
Optical Properties ◽  
Electronic Structure ◽  
Hydrogen Bonds ◽  
Clay Minerals ◽  
Clay Mineral ◽  
Bond Order ◽  
Deep Understanding ◽  
Pharmaceutical Applications ◽  
Structure Properties

Clay mineral materials have attracted attention due to their many properties and applications. The applications of clay minerals are closely linked to their structure and composition. In this paper, we studied the electronic structure properties of kaolinite, muscovite, and montmorillonite crystals, which are classified as clay minerals, by using DFT-based ab initio packages VASP and the OLCAO. The aim of this work is to have a deep understanding of clay mineral materials, including electronic structure, bond strength, mechanical properties, and optical properties. It is worth mentioning that understanding these properties may help continually result in new and innovative clay products in several applications, such as in pharmaceutical applications using kaolinite for their potential in cancer treatment, muscovite used as insulators in electrical appliances, and engineering applications that use montmorillonite as a sealant. In addition, our results show that the role played by hydrogen bonds in O-H bonds has an impact on the hydration in these crystals. Based on calculated total bond order density, it is concluded that kaolinite is slightly more cohesive than montmorillonite, which is consistent with the calculated mechanical properties.

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