scholarly journals Spin-Orbit Coupling Effect on the Electrophilicity Index, Chemical Potential, Hardness and Softness of Neutral Gold Clusters: A Relativistic Ab-initio Study

2021 ◽  
Vol 2 (1) ◽  
pp. 38-50
Author(s):  
Mahnaz Jabbarzadeh Sani
Keyword(s):  
Chemical Potential ◽  
Coupling Effect ◽  
Gold Clusters ◽  
Orbit Coupling ◽  
Basis Set ◽  
Structure Stability ◽  
Chemical Hardness ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Electrophilicity Index

Electrophilicity index (𝜔) is related to the energy lowering associated with a maximum amount of electron flow between a donor and an acceptor and possesses adequate information regarding structure, stability, reactivity and interactions. Chemical potential (μ) measures charge transfer from a system to another having a lower value of μ, while chemical hardness (η) is a measure of characterizing relative stability of clusters. The main purpose of the present research work is to examine the Spin-Orbit Coupling (SOC) effect on the behavior of the electrophilicity index, chemical potential, hardness and softness of neutral gold clusters Aun (n=2-6). Using the second-order Douglas-Kroll-Hess Hamiltonian, geometries are optimized at the DKH2-B3P86/DZP-DKH level of theory. Spin-orbit coupling energies are computed using the fourth-order Douglas-Kroll-Hess Hamiltonian, generalized Hartree-Fock method and all-electron relativistic double-ζ level basis set. Then, spin-orbit coupling (SOC) corrections to the electrophilicity index, chemical potential, hardness and softness are calculated. It is revealed that spin-orbit correction to the vertical chemical hardness has important effect on Au3 and Au6, i.e. SOC decreases (increases) the hardness of gold trimer (hexamer). Due to the relationship between hardness and softness, σ = , inclusion of spin-orbit coupling increases (decreases) the softness of Au3 (Au6) and thus destabilizes (stabilizes) it. Spin-orbit coupling (SOC) also has more important effect on the chemical potential of Au3 by decreasing its value. It is found that spin-orbit coupling has considerable effect on the electrophilicity index of gold trimer and greatly increases its value. Furthermore, SOC increases the maximal charge acceptance of Au3 more and thus destabilizes it more. As a result, spin-orbit coupling effect appears to be important in calculating the electrophilicity index of the gold trimer. Doi: 10.28991/HIJ-2021-02-01-05 Full Text: PDF

The suppression of spin–orbit coupling effect by the ZnO layer of La0.7Sr0.3MnO3/ZnO heterostructures grown on (001) oriented Si restores the negative magnetoresistance

Nanoscale ◽  
2021 ◽  
Author(s):  
Bibekananda Das ◽  
Prahallad Padhan
Keyword(s):  
Charge Transfer ◽  
Coupling Effect ◽  
Orbit Coupling ◽  
Negative Magnetoresistance ◽  
Magnetic Scattering ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Interfacial Charge Transfer ◽  
Positive Magnetoresistance ◽  
Interfacial Charge

In Si–La0.7Sr0.3MnO3, the interfacial charge transfer driven strong localized antiferromagnetic and spin–orbit couplings favor positive magnetoresistance, which is suppressed by strong magnetic scattering induced by the top ZnO layer results in negative magnetoresistance.

Influence of the spin-orbit coupling effect on the electronic and thermoelectric properties of Cs2MI6 (M = Zr, Hf) variant perovskites

2021 ◽  
Vol 134 ◽  
pp. 111112
Author(s):  
Rehan Ullah ◽  
Malak Azmat Ali ◽  
Afzal Khan ◽  
G. Murtaza ◽  
Asif Mahmood ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
Coupling Effect ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

Accurate spectroscopic calculations on the X2Σ +, A2Π, and 22Σ + electronic states of the BeAr+ cation including spin-orbit coupling

2014 ◽  
Vol 92 (5) ◽  
pp. 397-405 ◽  
Author(s):  
Xiang Hong Niu ◽  
Wen Wen Shan ◽  
Shuai Wang ◽  
De Heng Shi
Keyword(s):  
Transition Probabilities ◽  
Coupling Effect ◽  
Dipole Moments ◽  
Orbit Coupling ◽  
Basis Sets ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Transition Dipole ◽  
Complete Active Space ◽  
Condon Factors

The complete active space self-consistent field/internally contracted multireference configuration interaction calculations with the correlation-consistent basis sets have been made to characterize all of the states of BeAr+ cation, which are attributed to the first two dissociation channels. The effect on the potential energy curves by Davidson correction, core-valence correlation, and scalar relativistic corrections is included. The spin-orbit coupling effect is taken into account by the state interaction method with the Breit–Pauli Hamiltonian. Our calculations can provide some useful guidelines for the future experimental work of band system 22[Formula: see text]+1/2-X2[Formula: see text]+1/2. For the first time, the transition properties including Franck−Condon factors and transition dipole moments have been derived for all of the Ω states. Some transition probabilities and radiative lifetimes have been estimated.

scholarly journals Spin–orbit coupling effect on electronic, optical, and thermoelectric properties of Janus Ga2SSe

RSC Advances ◽  
2020 ◽  
Vol 10 (73) ◽  
pp. 44785-44792
Author(s):  
Hong T. T. Nguyen ◽  
Vo T. T. Vi ◽  
Tuan V. Vu ◽  
Nguyen V. Hieu ◽  
Dung V. Lu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Coupling Effect ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Functional Theory

In this paper, we investigate the electronic, optical, and thermoelectric properties of Ga2SSe monolayer by using density functional theory.

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