Ab initio study of C60–silicon clusters

2002 ◽  
Vol 117 (23) ◽  
pp. 10627-10634 ◽  
Author(s):  
B. Masenelli ◽  
F. Tournus ◽  
P. Mélinon ◽  
A. Pérez ◽  
X. Blase
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Silicon Clusters

scholarly journals NEUTRAL AND CATIONIC TITANIUM-DOPED SILICON CLUSTERS: GROWTH MECHANISM AND STABILIT

2018 ◽  
Vol 55 (6A) ◽  
pp. 83
Author(s):  
Nguyen Thi Ngoc Tuyet
Keyword(s):  
Ab Initio ◽  
Growth Mechanism ◽  
Growth Patterns ◽  
Ab Initio Study ◽  
Silicon Clusters ◽  
Doped Silicon ◽  
Charged Clusters ◽  
High Coordination

We report ab-initio study on neutral and cationic titanium-doped silicon clusters TiSin0/+              (n = 1-10). The growth patterns for both neutral and charged clusters are revealed. The neutral TiSin clusters follow a consistent rule of addition: the larger TiSin cluster is built up by adding a Si atom on the smaller TiSin-1 cluster. However, the Ti atom prefers to substitute at a high-coordination position to form the cationic clusters. The neutral TiSin clusters is more stable than the pure Sin+1 clusters while the cationic TiSin+ is less stable than the pure ones. Both neutral and cationic clusters tend to loss Si atom rather than Ti atoms. 

Ab initio study of medium sized boron-doped silicon clusters SinBm, n = 11–13, m = 1–3

2018 ◽  
Vol 20 (27) ◽  
pp. 18556-18570 ◽  
Author(s):  
Emmanuel N. Koukaras
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Silicon Clusters ◽  
Boron Doped ◽  
Doped Silicon

Structures and detailed properties of medium sized boron-doped silicon clusters.

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.

An ab initio study of the structural and mechanical alterations of Ti-Nb alloys

2018 ◽  
Vol 124 (24) ◽  
pp. 245102 ◽  
Author(s):  
J. J. Gutiérrez Moreno ◽  
D. G. Papageorgiou ◽  
G. A. Evangelakis ◽  
Ch. E. Lekka
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Ab initio study of pentacene on Au(001) surface

2005 ◽  
Vol 589 (1-3) ◽  
pp. 8-18 ◽  
Author(s):  
Kyuho Lee ◽  
Jaejun Yu
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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