DFT Study of Nickel: Towards the MD Simulation of the Nickel-Water Interface Academic Article uri icon


  • A systematic study has been carried out for the determination and characterization of the lowest states of Ni. This allowed determining a suitable basis set that performs considerably well with nickel atoms, while others of double- and triple- quality were found insufficient to reproduce basic characteristics of the smallest nickel systems. Then we calculated, using DFT, a force field for nickel-water interactions. Using this DFT force field, we constructed Ni 3 , Ni 4 , Ni 7 and Ni 22 clusters to perform molecular dynamics (MD) simulations of the clusters immersed in liquid water at 298 K. The evolution of the cluster to surface properties was investigated through radial distribution functions, binding energies, average dipole orientations and characteristic reorientation times of the water molecules surrounding the metal atoms. 1996 Elsevier B.V. All rights reserved.

author list (cited authors)

  • Balbuena, P. B., & Seminario, J. M.

citation count

  • 1

complete list of authors

  • Balbuena, Perla B||Seminario, Jorge M

publication date

  • January 1996