Properties of closed-shell superheavy element hydrides and halides using coupled-cluster method and density functional theory with spin-orbit coupling

2018 ◽  
Vol 148 (4) ◽  
pp. 044304 ◽  
Author(s):  
Minggang Guo ◽  
Zhanli Cao ◽  
Zhifan Wang ◽  
Fan Wang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Superheavy Element ◽  
Closed Shell ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupled Cluster Method ◽  
Functional Theory

Mechanism of the addition of alkynes to silenes and germenes: A density functional study

2015 ◽  
Vol 93 (1) ◽  
pp. 134-142 ◽  
Author(s):  
Laura C. Pavelka ◽  
Margaret A. Hanson ◽  
Viktor N. Staroverov ◽  
Kim M. Baines
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Reaction Pathway ◽  
Cluster Method ◽  
Functional Study ◽  
Coupled Cluster ◽  
Computational Results ◽  
Coupled Cluster Method ◽  
Functional Theory

Density functional theory (DFT) and the coupled cluster method have been used to study the mechanism of the cycloaddition of acetylene to silene, H2Si=CH2, and germene, H2Ge=CH2, at the B3LYP/6-311++G(d,p) and CCSD/6-311++G(d,p) levels of theory. Diradical, zwitterionic, and concerted pathways were located for both metallenes. The computational results were compared to experimental data to propose the most likely reaction pathway for each metallene.

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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