Reconstruction of the (001) Surface of Si from Molecular Dynamics

• Authors: J. Holender , Cz. Jędrzejek
• Languages of publication: EN

Abstracts

EN

The reconstruction of the (001) surface of Si at various temperatures is studied using molecular dynamics with many-body interactions. Two types of potentials were used: the Stillinger-Weber (SW), and Pearson and co-workers Axilrod-Teller type potential (AT). For Stillinger-Weber potential at low temperatures the (2x1) dimer reconstruction is about 0.07 eV per surface atom more preferable than the c(2x2)structure which is in agreement with the experimental reconstruction observed by STM. Contrary, for Axilrod-Teller type potential the c(2x2) structure is lower by 0.2 eV than the (2x1) structure. The silicon surface is stable up to 1500 K, all the dimers remain unbroken but some of them are tilted. The energies of various defects (suggested by STM studies) like single vacancy, two adjacent Si atoms vacancy, dimer vacancy, dimer vacancy with lower layer atoms rebonding and double dimer vacancy are estimated.

Keywords

EN

68.35.Bs; 68.35.Md

Discipline

• 68.35.Md: Surface thermodynamics, surface energies(see also 05.70.Np Interface and surface thermodynamics in statistical physics, thermodynamics and nonlinear dynamical systems; 65.40.gp Surface energy in thermal properties of condensed matter)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 1991
• Volume: 79
• Issue: 1
• Pages: 97-116

Dates

published

1991-01

received

1990-08-08

Contributors

author

J. Holender

• Departament of Physics, Jagellonian University, ul. Reymonta 4, 30-059 Kraków, Poland

author

Cz. Jędrzejek

• Departament of Physics, Jagellonian University, ul. Reymonta 4, 30-059 Kraków, Poland

Identifiers

DOI

10.12693/APhysPolA.79.97