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.

Electronic and magnetic properties of 3d transition metal doped MoSe2 monolayer

2020 ◽  
Vol 116 ◽  
pp. 113745 ◽  
Author(s):  
Yi Tian ◽  
Zhipeng Zhu ◽  
Zhizhong Ge ◽  
An Sun ◽  
Quan Zhang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Electronic And Magnetic Properties ◽  
Metal Doped

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 electronic and magnetic properties of metal-doped phenanthrene by codoping method

AIP Advances ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 035104 ◽  
Author(s):  
Xun-Wang Yan ◽  
Chunfang Zhang ◽  
Guohua Zhong ◽  
Jing Li
Keyword(s):  
Magnetic Properties ◽  
Electronic And Magnetic Properties ◽  
Metal Doped ◽  
Codoping Method
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