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

Hydrogen Storage in MgH2 Matrices: An Ab-Initio Study of Mg-MgH2 Interface

2008 ◽  
Vol 139 ◽  
pp. 23-28 ◽  
Author(s):  
Simone Giusepponi ◽  
Massimo Celino ◽  
Fabrizio Cleri ◽  
Amelia Montone
Keyword(s):  
Molecular Dynamics ◽  
Total Energy ◽  
Ab Initio ◽  
Atomic Hydrogen ◽  
Level Structure ◽  
Atomic Level ◽  
Work Of Adhesion ◽  
Ab Initio Study ◽  
Dynamics Method ◽  
Good Agreement

We studied the atomic-level structure of a model Mg-MgH2 interface by means of the Car-Parrinello molecular dynamics method (CPMD). The interface was characterized in terms of total energy calculations, and an estimate of the work of adhesion was given, in good agreement with experimental results on similar systems. Furthermore, the interface was studied in a range of temperatures of interest for the desorption of hydrogen. We determined the diffusivity of atomic hydrogen as a function of the temperature, and give an estimate of the desorption temperature.

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

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.

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.

Sign in / Sign up

Export Citation Format

Share Document