Ground State Structures, Electronic and Magnetic Properties of ScnFe (n=2-10) Clusters

2012 ◽  
Vol 30 (4) ◽  
pp. 905-913 ◽  
Author(s):  
Jiangang Yao ◽  
Bin Xu ◽  
Yuanxu Wang
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Electronic And Magnetic Properties ◽  
Ground State Structures

STABLE STRUCTURES, ELECTRIC AND MAGNETIC PROPERTIES OF NANOPARTICLES COn(n = 1-6) CLUSTERS: FIRST-PRINCIPLES CALCULATIONS

2013 ◽  
Vol 27 (15) ◽  
pp. 1362007
Author(s):  
JUN LIU ◽  
SHENG-BIAO TAN ◽  
HUI-NING DONG
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
Lower Energy ◽  
Magnetic Moments ◽  
Molecular Orbitals ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Ground State Structures ◽  
Stable Structures

The ground state geometric structures of the nanoparticles or clusters CO n(n = 1-6) were given based on the first-principles calculations. Then the magnetic properties of the clusters CO n(n = 1-6) and ( CO n)-2(n = 1-6) were calculated in system. Results show that their ground state structures are closely related to the numbers of O-ions. These clusters have no magnetic moments and half-metallicity if they are electroneutral. However, they have magnetic moments if they have positive or negative charges. The total magnetic moments of the clusters ( CO n)-2(n = 1-6, but n≠3) are all 2.0000 μB, and all their ions have contributions to the total magnetic moments. The main reason is that the molecular orbitals with lower energy filled with paired electrons and the molecular orbitals with higher energy are occupied by two electrons in parallel.

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.

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.

Structure stability and magnetic properties of WnH2 (n =7–12) clusters

2015 ◽  
Vol 29 (27) ◽  
pp. 1550184 ◽  
Author(s):  
Xiang-Yu Zheng ◽  
Xiu-Rong Zhang ◽  
Ling-Ling Zhang ◽  
Gao-Kang Hu
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Density Functional ◽  
Structure Stability ◽  
Density Of State ◽  
Generalized Gradient ◽  
Electronic Density ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Ground State Structures

In this paper, the structure and magnetic properties of WnH2 (n = 7–12) clusters have been systematically investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The result indicates that the ground state structures of WnH2 clusters are generated when H2 dissociative adsorbed on the atop site of Wn clusters. W8H2 and W[Formula: see text]H2 clusters are found to be more stable than other clusters. The adsorption abilities of Wn clusters are related to W–H bond length, adsorption energy and the charge transfer between H and W clusters as well as the electronic density of state.

STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF SMALL TinAl (n=1–8) CLUSTERS

2004 ◽  
Vol 15 (06) ◽  
pp. 775-782
Author(s):  
J. XIANG ◽  
X. H. YAN ◽  
Y. L. MAO ◽  
Y. XIAO ◽  
S. H. WEI
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Moments ◽  
Aluminum Atom ◽  
Energy Difference ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Ground State Structures ◽  
Equilibrium Geometries ◽  
Homo Lumo

Equilibrium geometries, stabilities, electronic and magnetic properties of Ti n Al (n=1–8) clusters have been studied by using density-functional theory (DFT). The ground-state structures of Ti n Al clusters have been obtained. The resulting geometries show that the aluminum atom remains on the surface of clusters. The evolution of energy difference and gap (HOMO–LUMO) with size of cluster shows Ti 4 Al cluster to be endowed with special stability. The average magnetic moments and the density of states (DOS) are also presented.

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.

scholarly journals Temperature Dependence of Electronic and Magnetic Properties of (DOEO)4[HgBr4]·TCE Single Crystals

2015 ◽  
Vol 233-234 ◽  
pp. 173-176
Author(s):  
Alisa Chernenkaya ◽  
Oksana Koplak ◽  
Katerina Medjanik ◽  
Aleksandr Kotov ◽  
Roman Morgunov ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Susceptibility ◽  
Temperature Dependence ◽  
Ground State ◽  
Carrier Density ◽  
Charge Carrier Density ◽  
Pronounced Increase ◽  
Electronic And Magnetic Properties ◽  
Increasing Temperature ◽  
Semiconducting Behavior

The temperature dependence of electronic and magnetic properties of the organic charge-transfer salt (DOEO)4[HgBr4]·TCE was investigated using magnetometry. The magnetic susceptibility shows a maximum at 40 K followed by an onset of a pronounced increase at 70 K and a constant behavior above 120 K. Implications on the charge carrier density are discussed. Combining the magnetometry with resistivity and ESR measurements we propose a sequence of insulating, metallic and semiconducting behavior with increasing temperature. Our results indicate that (DOEO)4[HgBr4]·TCE is close to the boundary between an insulating and conducting ground state.

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