Tight-binding molecular-dynamics study of amorphous carbon

Time development during growth and relaxation of amorphous carbon films. Tight-binding molecular dynamics study

The growth of amorphous carbon (a-C) thin film on a [1 1 1] diamond surface has been studied by a tight-binding (TB) molecular dynamics (MD) technique. Six different three-dimensional networks were constructed with periodic boundary conditions in two dimensions. Time-dependent non-equilibrium growth was simulated with atom-by-atom deposition and it was described as in real experiments without a...

Structural Models of Amorphous Carbon and its Surfaces by Tight-Binding Molecular Dynamics

Tight-binding molecular dynamics simulations

We present the tight-binding molecular dynamics (TBMD) scheme and describe its numerical implementation in a serial FORTRAN-77 code. We discuss how to organize a typical simulation and to control the I/O. An analysis of the computational workload is also presented and discussed. Ó 1998 Elsevier Science B.V. All rights reserved.

Tight binding molecular dynamics study of Ni clusters

A minimal parameter tight binding molecular dynamics scheme is used to study Nin clusters with n<55. We present theoretical results for relaxed configurations of different symmetries, binding energies, and normal vibrational frequencies for these clusters. Our results are in good agreement with experiment and previous theoretical predictions. We also compare relative stabilities of fcc structur...

Tight-binding molecular dynamics study of transition metal carbide clusters

A minimal-parameters basis is used to obtain a transferable tight-binding parametrization of the Ni–C interactions applicable to binary Ni C clusters. The data base for fitting the parameters is obtained from ab initio results for small m n Ni C , nqm(4, clusters obtained using the density functional method and the single, double and triple coupled-clusters m n method. The parametrization is in...