Understanding the stabilities and non-linear optical response of transition metal endo-doped B12N12 and B12P12 nanocages; A density functional theory investigation DOI Creative Commons
Misbah Asif, M.H.S.A. Hamid, Imene Bayach

et al.

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(10), P. 105522 - 105522

Published: Aug. 22, 2024

Abstract Electronic and nonlinear optical properties of endohedral 3d transition metals (TMs) doped on B 12 N P nanocages (TM@X Y ) are studied. The spin-polarized calculations carried out considering the four lowest possible spins in all TM@X complexes. For understanding interaction between nanocages, Zero-point energies (ZPE) Gibbs free adsorption considered. results reveal that chemisorbed with exothermic nanocage. Natural Bond orbital (NBO) analysis reveals TM@B true metallides, especially for Ti, V, Cr negative values NBO charges whereas possesses electride characters. Dipole moments placed center do not cause significant changes dipole moment. order gives higher bond early However, tends to decrease late both nanocages. Frontier molecular (FMO) is performed understand effect TMs electronic By applying a long-range separated method, polarizability hyperpolarizability calculated. enhanced non-linear (NLO) response observed Whereas showed obtained α β o range 166–218 42–2695 au. 408–457 1–5122 These prove these potentially effective high-performance devices.

Language: Английский

Investigation of nonlinear optical properties of a group of transition metal-decorated B12N12 nanocages: A DFT study DOI
Maryam Souri

Physica B Condensed Matter, Journal Year: 2024, Volume and Issue: 676, P. 415665 - 415665

Published: Jan. 5, 2024

Language: Английский

Citations

5
DFT Analysis of Structural, Energetic and Electronic Properties of Doped, Encapsulated, and Decorated First-Row Transition Metals on B12N12 Nanocage: Part 1 DOI
Natanael de Sousa Sousa, Adilson Luís Pereira Silva, Augusto César Azevedo Silva

et al.

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: 34(9), P. 4082 - 4099

Published: April 18, 2024

Language: Английский

Citations

3
A comparative study of electronic structure, adsorption properties, and optical responses of furan and tetrahydrofuran adsorbed pristine, Al and Ga doped B12X12 (X=N and P) nanocages DOI

Ria Sinha Roy,

Soumadip Banerjee,

Suniti Ghosh

et al.

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1296, P. 136854 - 136854

Published: Oct. 14, 2023

Language: Английский

Citations

7
Ni-modified boron nitride nanocones as nonlinear optical active drug carriers, a DFT study DOI
Maryam Souri

Optical and Quantum Electronics, Journal Year: 2024, Volume and Issue: 56(7)

Published: May 25, 2024

Language: Английский

Citations

2
Understanding the stabilities and non-linear optical response of transition metal endo-doped B12N12 and B12P12 nanocages; A density functional theory investigation DOI Creative Commons
Misbah Asif, M.H.S.A. Hamid, Imene Bayach

et al.

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(10), P. 105522 - 105522

Published: Aug. 22, 2024

Abstract Electronic and nonlinear optical properties of endohedral 3d transition metals (TMs) doped on B 12 N P nanocages (TM@X Y ) are studied. The spin-polarized calculations carried out considering the four lowest possible spins in all TM@X complexes. For understanding interaction between nanocages, Zero-point energies (ZPE) Gibbs free adsorption considered. results reveal that chemisorbed with exothermic nanocage. Natural Bond orbital (NBO) analysis reveals TM@B true metallides, especially for Ti, V, Cr negative values NBO charges whereas possesses electride characters. Dipole moments placed center do not cause significant changes dipole moment. order gives higher bond early However, tends to decrease late both nanocages. Frontier molecular (FMO) is performed understand effect TMs electronic By applying a long-range separated method, polarizability hyperpolarizability calculated. enhanced non-linear (NLO) response observed Whereas showed obtained α β o range 166–218 42–2695 au. 408–457 1–5122 These prove these potentially effective high-performance devices.

Language: Английский

Citations

1