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.

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. 

Structures, stabilities and electronic properties of boron-doped silicon clusters B3Sin (n=1–17) and their anions

2018 ◽  
Vol 117 (4) ◽  
pp. 382-394 ◽  
Author(s):  
Cheng-Gang Li ◽  
Jin-Hai Gao ◽  
Jie Zhang ◽  
Wan-Ting Song ◽  
Shui-Qing Liu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Silicon Clusters ◽  
Boron Doped ◽  
Doped Silicon

Effect of atomic hydrogen on boron-doped germanium: An ab initio study

2008 ◽  
Vol 93 (8) ◽  
pp. 082107 ◽  
Author(s):  
R. Q. Wu ◽  
M. Yang ◽  
Y. P. Feng ◽  
Y. F. Ouyang
Keyword(s):  
Ab Initio ◽  
Atomic Hydrogen ◽  
Ab Initio Study ◽  
Boron Doped

The Evolution of Bonding and Thermodynamic Properties of Boron‐Doped Small Carbon Clusters: An Ab Initio Study

ChemPhysChem ◽  
2011 ◽  
Vol 12 (7) ◽  
pp. 1358-1366 ◽  
Author(s):  
Julia Saloni ◽  
Paweł Kadłubański ◽  
Szczepan Roszak ◽  
D. Majumdar ◽  
Glake Hill ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Carbon Clusters ◽  
Ab Initio Study ◽  
Boron Doped

Infrared Spectroscopy and Structures of Boron-Doped Silicon Clusters (SinBm, n = 3–8, m = 1–2)

2017 ◽  
Vol 121 (17) ◽  
pp. 9560-9571 ◽  
Author(s):  
Nguyen Xuan Truong ◽  
Bertram Klaus August Jaeger ◽  
Sandy Gewinner ◽  
Wieland Schöllkopf ◽  
André Fielicke ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Silicon Clusters ◽  
Boron Doped ◽  
Doped Silicon

Boron position-dependent surface reconstruction and electronic states of a boron-doped diamond(111) surfaces: an ab initio study

2021 ◽  
Author(s):  
Le The Anh ◽  
Francesca Celine I. Catalan ◽  
Yousoo Kim ◽  
Yasuaki Einaga ◽  
Yoshitaka Tateyama
Keyword(s):  
Ab Initio ◽  
Surface Reconstruction ◽  
Electronic States ◽  
Surface States ◽  
Ab Initio Study ◽  
Boron Doped Diamond ◽  
Boron Doped ◽  
P Type

Dependence of DOS on the boron's positions on a diamond(111) surface. In the bulk, boron interacts with carbon sp3 and shows p-type characters. On the surface, boron strongly interacts with carbon sp2 and exhibits surface states in the midgap.

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