Add to ORKGThe possible geometrical structures and relative stability of silicon-sulfur clusters [(SiS2)(n)S](-)(n=1-4) are explored by means of density functional theory (DFT) quantum chemical calculations (B3LYP / 6-31 + G*). The effects of polarization functions and electron correlation are included in these calculations. The electronic structure and vibrational spectrum of the most stable geometrical structure of [(SiS2)(n)S](-) are analyzed by the same method. As the result, the regularity of the [(SiS2)(n)S](-) cluster growing is obtained, and the calculation can be used to predict the mechanism of the [(SiS2)(n)S](-) cluster forming
The possible geometrical structures of V2S2+, V3S4+ clusters were optimized using the methods of ab ...
The structural and energetic properties of C6−nSinNH7 (n = 0–6) clusters are examined using quantum ...
We present a theoretical study of the structures of silver silicon clusters, AgSin, n = 1–15, using ...
The initial geometrical structures and relative stability of silicon-sulfur clusters(SiS2)(n)(-) (n=...
The possible geometrical structures and relative stability of (SiS2)(n) (n = 1-6) silicon-sulfur clu...
The possible geometrical structures and relative stability of silicon-sulfur clusters (SiS2) (n = 1-...
Anion ion photoelectron spectroscopy and density functional theory (DFT) are used to investigate the...
The geometric, electronic, and photoabsorption properties of some hydrogenated silicon clusters are ...
In this work, quantum-chemical calculations were performed applying density functional theory as wel...
The small clusters (aggregates of atoms containing a few tens of atoms) of semiconductors and metals...
Density functional calculations have been performed for ring isomers of sulfur with up to 18 atoms, ...
[Fe4S4], [Fe4S3Se] and [Fe4Se4] type iron-sulfur and iron-sulfur-selenium and iron-selenium clusters...
Anion ion photoelectron spectroscopy and density functional theory (DFT) are used to investigate the...
In this thesis, density functional theory was applied to three systems related to nanostructures and...
In this thesis, density functional theory was applied to three systems related to nanostructures and...
The possible geometrical structures of V2S2+, V3S4+ clusters were optimized using the methods of ab ...
The structural and energetic properties of C6−nSinNH7 (n = 0–6) clusters are examined using quantum ...
We present a theoretical study of the structures of silver silicon clusters, AgSin, n = 1–15, using ...
The initial geometrical structures and relative stability of silicon-sulfur clusters(SiS2)(n)(-) (n=...
The possible geometrical structures and relative stability of (SiS2)(n) (n = 1-6) silicon-sulfur clu...
The possible geometrical structures and relative stability of silicon-sulfur clusters (SiS2) (n = 1-...
Anion ion photoelectron spectroscopy and density functional theory (DFT) are used to investigate the...
The geometric, electronic, and photoabsorption properties of some hydrogenated silicon clusters are ...
In this work, quantum-chemical calculations were performed applying density functional theory as wel...
The small clusters (aggregates of atoms containing a few tens of atoms) of semiconductors and metals...
Density functional calculations have been performed for ring isomers of sulfur with up to 18 atoms, ...
[Fe4S4], [Fe4S3Se] and [Fe4Se4] type iron-sulfur and iron-sulfur-selenium and iron-selenium clusters...
Anion ion photoelectron spectroscopy and density functional theory (DFT) are used to investigate the...
In this thesis, density functional theory was applied to three systems related to nanostructures and...
In this thesis, density functional theory was applied to three systems related to nanostructures and...
The possible geometrical structures of V2S2+, V3S4+ clusters were optimized using the methods of ab ...
The structural and energetic properties of C6−nSinNH7 (n = 0–6) clusters are examined using quantum ...
We present a theoretical study of the structures of silver silicon clusters, AgSin, n = 1–15, using ...