scholarly journals Tailoring the Electronic and Magnetic Properties of Peculiar Triplet Ground State Polybenzoid “Triangulene”

2018 ◽  
Vol 3 (8) ◽  
pp. 2390-2397 ◽  
Author(s):  
Vaishali Sharma ◽  
Narayan Som ◽  
Shweta D Dabhi ◽  
Prafulla K Jha
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Triplet Ground State ◽  
Electronic And Magnetic Properties

Structures, electronic and magnetic properties of the MnnS and Mnn−1S2 (n = 1–6) clusters

2019 ◽  
Vol 33 (22) ◽  
pp. 1950254 ◽  
Author(s):  
Zhi Li ◽  
Zhen Zhao ◽  
Qi Wang ◽  
Tong-Tong Shi
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
Steel Industry ◽  
Population Analysis ◽  
Total Spin ◽  
Spontaneous Generation ◽  
Mulliken Population ◽  
Electronic And Magnetic Properties ◽  
Homo Lumo

To understand sulfide inclusions in the steel industry, the structures, stabilities, electronic and magnetic properties of the Mn[Formula: see text]S and Mn[Formula: see text]S2 (n=1–6) clusters are investigated by using first-principles. The results show that the S atoms prefer to occupy the outside surface center of the Mn[Formula: see text] (n = 3–6) clusters. Chiral isomers are occurred to the Mn5S2 isomers. The Mn2S, Mn2S2 clusters are more stable than their neighbors. However, the MnS, S2, and Mn5I2 clusters possess higher dynamic stability than their neighbors by the HOMO–LUMO gaps. The Mn[Formula: see text]S and Mn[Formula: see text]S2 (n = 1–6) clusters prefer to spontaneous generation by Gibbs free energy. A few 4s orbital electrons of Mn atoms transferred to the S atoms by Mülliken population analysis. For the other Mn[Formula: see text]S (n = 1–6) clusters, the spin density (17.256) of the ground-state Mn6S clusters is the largest. For the Mn[Formula: see text]S2 (n = 1–6) clusters, the total spin (9.604) of the ground-state Mn2S2 cluster is the largest.

scholarly journals Tuning the Magnetic Properties of Diamagnetic Di-Blatter’s Zwitterion to Antiferro- and Ferromagnetic Diradical

2021 ◽  
Author(s):  
Rishu Khurana ◽  
Ashima Bajaj ◽  
Md. Ehesan Ali
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Energy Gap ◽  
Molecular Magnets ◽  
Triplet Ground State ◽  
Spin Contamination ◽  
Occupation Numbers ◽  
Ferromagnetic Interactions ◽  
Homo Lumo ◽  
The Way

<div>In the quest of obtaining organic molecular magnets based on stable diradicals, we have tuned the inherent zwitterionic ground state of tetraphenylhexaazaanthracene (TPHA), the molecule embraced with two Blatter’s moieties, by adopting two different strategies. In the first strategy, we have increased the length of the coupler between the two radical moieties and observed a transition from zwitterionic ground state to diradicalized state. With larger coupler, remarkably strong ferromagnetic interactions are realized based on DFT and WFT based CASSCF/NEVPT2 methods. An analysis based on extent of spin contamination, CASSCF orbitals occupation numbers, HOMO-LUMO and SOMOs energy gap is demonstrated that marks the transition of ground state in these systems. In another approach, we systematically explore the effect of push-pull substitution on the way to obtain molecules based on TPHA skeleton with diradicaloid state and in some cases, even triplet ground state.</div>

Ground-state electronic and magnetic properties of MS2−4 derived trinuclear M-Fe-S complexes (M = Mo, W)

1981 ◽  
Vol 81 (2) ◽  
pp. 261-265 ◽  
Author(s):  
A. Simopoulos ◽  
V. Papaefthymiou ◽  
A. Kostikas ◽  
V. Petrouleas ◽  
D. Coucouvanis ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Electronic And Magnetic Properties

Strain-controlled electronic and magnetic properties of tVS2/hVS2 van der Waals heterostructures

2021 ◽  
Author(s):  
Dan Jin ◽  
Meimei Shi ◽  
Pan Li ◽  
Huiyan Zhao ◽  
Man Shen ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures ◽  
Electronic And Magnetic Properties ◽  
Half Metal

The ferromagnetic tVS2/hVS2 heterostructure is the ground state under normal conditions or biaxial strains. The tVS2/hVS2 heterostructure can be switched from a gapless semiconductor to a metal or a half-metal under biaxial or uniaxial strains.

scholarly journals Tuning the Magnetic Properties of Diamagnetic Di-Blatter’s Zwitterion to Antiferro- and Ferromagnetic Diradical

2021 ◽  
Author(s):  
Rishu Khurana ◽  
Ashima Bajaj ◽  
Md. Ehesan Ali
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Energy Gap ◽  
Molecular Magnets ◽  
Triplet Ground State ◽  
Spin Contamination ◽  
Occupation Numbers ◽  
Ferromagnetic Interactions ◽  
Homo Lumo ◽  
The Way

<div>In the quest of obtaining organic molecular magnets based on stable diradicals, we have tuned the inherent zwitterionic ground state of tetraphenylhexaazaanthracene (TPHA), the molecule embraced with two Blatter’s moieties, by adopting two different strategies. In the first strategy, we have increased the length of the coupler between the two radical moieties and observed a transition from zwitterionic ground state to diradicalized state. With larger coupler, remarkably strong ferromagnetic interactions are realized based on DFT and WFT based CASSCF/NEVPT2 methods. An analysis based on extent of spin contamination, CASSCF orbitals occupation numbers, HOMO-LUMO and SOMOs energy gap is demonstrated that marks the transition of ground state in these systems. In another approach, we systematically explore the effect of push-pull substitution on the way to obtain molecules based on TPHA skeleton with diradicaloid state and in some cases, even triplet ground state.</div>

Structural assignment, and electronic and magnetic properties of lanthanide metal doped silicon heptamers Si7M0/− with M = Pr, Gd and Ho

2016 ◽  
Vol 18 (45) ◽  
pp. 31054-31063 ◽  
Author(s):  
Tran Dieu Hang ◽  
Huynh Minh Hung ◽  
Minh Tho Nguyen
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Quantum Chemical ◽  
Photoelectron Spectra ◽  
Silicon Clusters ◽  
Electronic And Magnetic Properties ◽  
Structural Assignment ◽  
Doped Silicon ◽  
Lanthanide Metal ◽  
Metal Doped

The ground state geometries of neutral and anionic lanthanide-metal-doped silicon clusters Si7M0/− with M = Pr, Gd and Ho were determined by quantum chemical (DFT) computations and the previous experimental photoelectron spectra were assigned.

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