Electronic second hyperpolarizability of alkaline earth metal chains end capped with −NH2 and –CN

2021 ◽  
pp. 100234
Author(s):  
Kaushik Hatua ◽  
Himadri Sekhar Das ◽  
Avijit Mondal ◽  
Prasanta K. Nandi
Keyword(s):  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Second Hyperpolarizability

Static second hyperpolarizability of inverse sandwich compounds (M1–C5H5–M2) of alkali (M1 = Li, Na, K) and alkaline earth metals (M2 = Be, Mg, Ca)

2018 ◽  
Vol 20 (19) ◽  
pp. 13331-13339 ◽  
Author(s):  
Kaushik Hatua ◽  
Avijit Mondal ◽  
Prasanta K. Nandi
Keyword(s):  
Charge Transfer ◽  
Alkali Metal ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metals ◽  
Alkaline Earth Metal ◽  
Sandwich Complexes ◽  
Second Hyperpolarizability ◽  
Sandwich Compounds

In the investigated inverse sandwich complexes, charge transfer from alkali metal (M1) led to aromatically stabilized Cp ring, which prevented further charge transfer from the alkaline earth metal (M2).

Effect of alkaline earth metal at the single wall CNT mouth on the electronic structure and second hyperpolarizability

2016 ◽  
Vol 15 (05) ◽  
pp. 1650040 ◽  
Author(s):  
Kaushik Hatua ◽  
Prasanta K. Nandi
Keyword(s):  
Electronic Structure ◽  
Metal Atom ◽  
Ground State ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Longitudinal Component ◽  
Alkaline Earth Metals ◽  
Alkaline Earth Metal ◽  
Second Hyperpolarizability ◽  
Two State Model

In the present work, electronic structure and second hyperpolarizability of a number of alkaline earth metals (M [Formula: see text] Be, Mg and Ca) complexes with carbon nanotube (CNT) has been studied by using different DFT functional. The complexes have sufficient thermal stability. Significant amount of charge transfer from metal to CNT results in stronger ground state polarization. The second hyperpolarizability obtained at different DFT functional (BHHLYP, CAM-B3LYP, B2PLYP, [Formula: see text]B97XD) showed a consistent trend. The magnitude of second hyperpolarizability of M@CNT[3,0] complexes enhances rather appreciably when a second metal atom is introduced into other mouth position. The longitudinal component of second hyperpolarizability of M@CNT[3,0]@M complexes increases with increasing size of metal atom. The magnitude of second hyperpolarizability of Ca@CNT[3,0]@Ca complex is comparable with Fe([Formula: see text]-C[Formula: see text]B[Formula: see text]. However, widening/lengthening of CNT markedly reduces the cubic responses. The two state model can qualitatively explain the variation of second hyperpolarizability.

Static second hyperpolarizability of Λ shaped alkaline earth metal complexes

2014 ◽  
Vol 13 (05) ◽  
pp. 1450039 ◽  
Author(s):  
Kaushik Hatua ◽  
Prasanta K. Nandi
Keyword(s):  
Metal Complexes ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Transition Energy ◽  
Earth Metal ◽  
Alkaline Earth Metals ◽  
Basis Set ◽  
Alkaline Earth Metal ◽  
Second Hyperpolarizability ◽  
The Stability

A number of Λ shaped complexes of alkaline earth metals Be , Mg and Ca with varying terminal groups have been considered for the theoretical study of their second hyperpolarizability. The chosen complexes are found to be sufficiently stable and for a chosen ligand the stability decreases in the order: Be -complex > Ca -complex > Mg -complex. The calculated results of second hyperpolarizability obtained at different DFT functionals for the 6-311++G(d,p) basis set are found to be fairly consistent. The Λ shaped ligands upon complex formation with metals lead to strong enhancement of second hyperpolarizability. The highest magnitude of cubic polarizability has been predicted for the metal complex having > C ( C 2 H 5)2 group. For a chosen ligand, the magnitude of second hyperpolarizability increases in the order Be -complex < Mg -complex < Ca -complex which is the order of increasing size and electropositive character of the metal. The variation of second hyperpolarizability among the investigated metal complexes has been explained in terms of the transition energy and transition moment associated with the most intense electronic transition.

scholarly journals Unravelling the Effect of Complexant Number on Remarkably High Static and Dynamic Second Hyperpolarizability of Aziridine Based Diffuse Electron Systems: A Theoretical Study

2021 ◽  
Author(s):  
Ria Sinha Roy ◽  
Avik Ghosh ◽  
Tamalika Ash ◽  
Soumadip Banerjee ◽  
Abhijit Das
Keyword(s):  
Refractive Index ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Earth Metal ◽  
Electron System ◽  
Alkaline Earth Metal ◽  
Electron Systems ◽  
Second Hyperpolarizability ◽  
Maximum Value ◽  
Covalently Linked

Abstract Effect of complexant number on second hyperpolarizability of a series of diffuse electron system comprising aziridine (complexant) and alkaline earth metal dopnat (i.e. Be, Mg and Ca) are explored theoretically. For this, the number of the complexant is increased upto three in a stepwise fashion. Aziridine unit, that is non-covalently linked with dopant, polarizes the ns electron of dopant. This polarizing effect results the higher second hyperpolarizability value of the complexes. . Compared to pristine aziridine moiety, the gavg of Be-aziridine complex enhances significantly.Interestingly, with increase in the complexant number, the static and dynamic second hyperpolarizability value enhances in monotonical fashion and attains the maximum value when three complexant are employed. Among the studied systems, the shamrock-shaped complex (Ca@(aziridine)3) exhibits higher non-linear refractive index as well as remarkably high second hyperpolarizability value(1.83x107 a.u.).

Impact of Alkaline Earth Metal Doping on the Stability of Perovskite Solar Cells

2019 ◽  
Author(s):  
Nga Phung ◽  
Hans Köbler ◽  
Diego Di Girolamo ◽  
Thi Tuyen Ngo ◽  
Gabrielle Sousa e Silva ◽  
...  
Keyword(s):  
Solar Cells ◽  
Alkaline Earth ◽  
Perovskite Solar Cells ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Metal Doping ◽  
The Stability
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