Ab initio study of coinage metal telluride clusters (M2Te)n (M=Cu, Ag, Au; n=2, 3)

2005 ◽  
Vol 717 (1-3) ◽  
pp. 91-97 ◽  
Author(s):  
Qi-Mu Su Rong ◽  
Yongfang Zhao ◽  
Xiaogong Jing ◽  
Xinying Li ◽  
Wenhui Su
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Coinage Metal

ChemInform Abstract: Ab initio Study of Small Coinage Metal Telluride Clusters AunTem(n, m: 1, 2)

ChemInform ◽  
2009 ◽  
Vol 40 (21) ◽  
Author(s):  
Q.-M. S. Rong ◽  
F. M. Liu ◽  
X. Y. Li ◽  
Y. F. Zhao ◽  
X. G. Jing
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Coinage Metal

Ab initio study of small coinage metal telluride clusters AunTem (n, m = 1, 2)

2007 ◽  
Vol 61 (4) ◽  
Author(s):  
Q. Rong ◽  
F. Liu ◽  
X. Li ◽  
Y. Zhao ◽  
X. Jing
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Relative Stability ◽  
Relativistic Effects ◽  
Gold Clusters ◽  
Ab Initio Study ◽  
Coinage Metal ◽  
Gold Telluride ◽  
Mp2 Method ◽  
Bare Gold

AbstractThe geometries of the most stable isomers of gold telluride systems AuTe, Au2Te, and AuTe2 are determined using the MP2 method. The aspect of gold—telluride interaction, the electron correlation, and relativistic effects on geometry and stability are investigated at the MP2 and CCSD(T) theoretical levels. The results show that the electron correlation and relativistic effects are responsible not only for gold—gold attraction but also for additional gold—telluride interaction. The gold—telluride interaction is strong enough to modify the known pattern of bare gold clusters. Both effects are essential for determining the geometry and relative stability of this type of systems.

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

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