scholarly journals Universal description of potential energy surface of interlayer interaction in two-dimensional materials by first spatial Fourier harmonics

2020 ◽  
Vol 102 (4) ◽  
Author(s):  
Alexander V. Lebedev ◽  
Irina V. Lebedeva ◽  
Andrey M. Popov ◽  
Andrey A. Knizhnik ◽  
Nikolai A. Poklonski ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Two Dimensional ◽  
Interlayer Interaction ◽  
Two Dimensional Materials ◽  
Fourier Harmonics

scholarly journals On the 3D → 2D Isomerization of Hexaborane(12)

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 28-38
Author(s):  
Josep M. Oliva-Enrich ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Maxime Ferrer ◽  
José I. Burgos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Transition States ◽  
Three Dimensional ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Limiting Factor ◽  
Two Dimensional ◽  
Axis Of Rotation

By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexaborane(12). In an effort to predict the potential synthesis of finite planar borane molecules, we found that the reaction limiting factor stems from the breaking of the central boron-boron bond perpendicular to the C2 axis of rotation in three-dimensional hexaborane(12).

scholarly journals Dissociation of H2on Cu(100): Dynamics on a new two‐dimensional potential energy surface

1995 ◽  
Vol 102 (9) ◽  
pp. 3873-3883 ◽  
Author(s):  
G. Wiesenekker ◽  
G. J. Kroes ◽  
E. J. Baerends ◽  
R. C. Mowrey
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Two Dimensional
Sign in / Sign up

Export Citation Format

Share Document