Structural and electronic properties of exohedrally doped neutral silicon clusters LnSin (n = 5, 10; Ln = Sm, Eu, Yb)

2020 ◽  
Vol 22 (36) ◽  
pp. 20545-20552
Author(s):  
Yi-Wei Fan ◽  
Huai-Qian Wang ◽  
Hui-Fang Li
Keyword(s):  
Electronic Properties ◽  
Silicon Clusters ◽  
Structural And Electronic Properties ◽  
Bonding Properties

The structural, electronic, and bonding properties of LnSin were investigated systematically by SK-DFT.

scholarly journals Structural and electronic properties of small silicon clusters

2014 ◽  
Vol 510 ◽  
pp. 012032 ◽  
Author(s):  
V S Baturin ◽  
S V Lepeshkin ◽  
M V Magnitskaya ◽  
N L Matsko ◽  
Yu A Uspenskii
Keyword(s):  
Electronic Properties ◽  
Silicon Clusters ◽  
Structural And Electronic Properties

The Effect of Impurity Atoms on the Structural and Electronic Properties of Au3 Clusters

2012 ◽  
Vol 507 ◽  
pp. 21-24
Author(s):  
Dong Mei Li ◽  
Zhi Hua Xiong ◽  
Qi Xin Wan
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Density Functional ◽  
The Other ◽  
Functional Theory ◽  
Impurity Atoms ◽  
Highest Occupied Molecular Orbital ◽  
Structural And Electronic Properties ◽  
Bonding Properties

With density functional theory, the structural and electronic properties of Au3 and Au2M (M=Ag, Cu, Pd and Pt) clusters have been studied. The structural results indicate that by substituting one Au atom with M atom, the corresponding geometries are changed slightly. To investigate the electronic properties, bonding properties and highest occupied molecular orbital (HOMO) were observed. It is found that most trends in Au2Pd and Au2Pt are similar and it also happens in the other two doped clusters. In addition, the calculated mulliken overlap populations suggest that doping modify the localized electron between Au and Au atom. It is also found that the contributions from various atoms on HOMO and energies of HOMO are changed. These may make difference in the adsorption of clusters.

Studies of Structural and Electronic Properties of Uranium Compounds, by XANES Spectroscopy

2005 ◽  
Vol 893 ◽  
Author(s):  
Clara Fillaux ◽  
Christophe Den Auwer ◽  
Dominique Guillaumont ◽  
Eric Simoni ◽  
Nicole Barré ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Electronic Transitions ◽  
Final States ◽  
Edge Structure ◽  
X Ray ◽  
Structural And Electronic Properties ◽  
Bonding Properties ◽  
Experimental Data Analysis ◽  
X Ray Absorption ◽  
Coordination Polyhedrons

AbstractX-ray absorption near edge structure (XANES) is a sensitive probe of the electronic structure, and can provide information about the valency, the unoccupied electronic states and the effective charge of the absorbing atom. In this paper, near edge x-ray absorption fine structure spectra are reported at the L3, M5 and N5 thresholds and used to determined structural and electronic properties of U(VI) within uranyl nitrate (UO2(NO3)2.6H2O) and perovskite (Ba2ZnUO6). Experimental data analysis by simulating the absorption edge allows to compare the coordination polyhedrons, identify the electronic transitions and calculate the density of states associated with the absorption spectra. Moreover, a coupling between simulations of the experimental spectra and quantum chemical calculations is performed, in order to improve the model describing the final states and better understand the bonding properties of the cation with the ligand.

Probing the Structural and Electronic Properties of Neutral and Anionic Lanthanum-Doped Silicon Clusters

2019 ◽  
Vol 123 (47) ◽  
pp. 28561-28568 ◽  
Author(s):  
Ya Ru Zhao ◽  
Ting Ting Bai ◽  
Li Na Jia ◽  
Wang Xin ◽  
Yan Fei Hu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Silicon Clusters ◽  
Structural And Electronic Properties ◽  
Doped Silicon

Density functional studies of small silicon clusters adsorbed on graphene

RSC Advances ◽  
2015 ◽  
Vol 5 (48) ◽  
pp. 38680-38689 ◽  
Author(s):  
Yongliang Yong ◽  
Xiping Hao ◽  
Chao Li ◽  
Xiaohong Li ◽  
Tongwei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Boundary Conditions ◽  
Electronic Properties ◽  
Density Functional ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Silicon Clusters ◽  
Functional Theory ◽  
Functional Studies ◽  
Structural And Electronic Properties

The structural and electronic properties of small Sin clusters (n = 1–6, 10) adsorbed on graphene are studied by use of density functional theory within periodic boundary conditions.

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