Embedded cluster and supercell study of the structure of the interstitial Cu–C solid solutions

The preferable carbon occupation in copper-based solid solutions is modeled in different Cu–C lattice cells and clusters. A study is based on the comparative analysis of electronic density distributions for different interatomic distances, supercell configurations, and compositions of carbon. For these solid solutions we use the linear muffin-tin orbitals (LMTO) and discrete variation method (DVM) computer codes which allow us to calculate equilibrium positions of carbon atoms. We study the concentration dependence of the lattice parameter in Cu–C solid solution and discuss the charge transfer in this system. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1085–1092, 1998