This paper aims to explore the effect of O2 on the nano-indentation of diamond cubic silicon using molecular dynamics simulation. Obtained with the aid of the Tersoff potential for Si–Si interactions and the Morse potential for all other interactions, the results show that on indentation, the O2 molecule in the appropriate position and orientation dissociates into oxygen atoms, penetrates into ...

Atomic-scale finite element procedure for modeling of self-positioning nanostructures is developed. Our variant of the atomic-scale finite element method is based on a meshless approach and on the Tersoff interatomic potential function. The developed algorithm is used for determination of equilibrium configuration of atoms after nanostructure self-positioning. Dependency of the curvature radius...

By high resolution scanning tunneling microscopy, we investigate the morphological transition from pyramid to dome islands during the growth of Ge on Si(001). We show that pyramids grow from top to bottom and that, from a critical size on, incomplete facets are formed. We demonstrate that the bunching of the steps delimiting these facets evolves into the steeper dome facets. Based on first prin...

We have carried out a density functional study of vibrationally inelastic tunneling in the scanning tunneling microscope of acetylene on copper. Our approach is based on a many-body generalization of the Tersoff-Hamann theory. We explain why only the carbon-hydrogen stretch modes are observed in terms of inelastic and elastic contributions to the tunneling conductance. The inelastic tunneling i...

In this contribution, a configurational mechanics framework is elaborated to assess the applicability of atomistic forces in fracture crystalline lattices. To end, an analytical interatomic potential reformulated terms material positions occupied by atoms participating two- and three-body interactions. It demonstrated that such satisfies requirements invariances i.e., translational, rotational ...

We present a computational approach to simulate local contrast observed in Field Ion Microscopy (FIM). It is based on density-functional theory utilizing the Tersoff-Hamann as done Scanning Tunneling (STM). A key requirement highly accurate computation of surface states' wave-function tails. To refine Kohn-Sham states from standard iterative global solvers we introduce and discuss EXtrapolation...