Titanium-Doped Nickel Clusters TiNin (n = 1−12): Geometry, Electronic, Magnetic, and Hydrogen Adsorption Properties

• DOI: 10.1021/jp100459c
• Publication Date: 2010-03-24T20:11:08Z
• Authors: Natarajan Sathiya...; Royoji Sahara; Hiroshi Mizuseki; Yoshiyuki Kawazoe
• Keywords: 02 engineering and technology; 0210 nano-technology

Using the first principles method, we study growth behavior and electronic magnetic properties of TiNi(n) (n = 1-12) clusters to clarify effect Ti modulation on nickel nanostructures. Furthermore, chemisorption H(2) was studied understand chemical reactivity small Ni- Ti-doped Ni clusters. The calculations are performed using plane wave pseudopotential approach under density functional theory generalized gradient approximation for exchange correlation functional. optimized geometries TiNi(n-1) indicate that substitution brings a substantial structural reconstruction from 3D structure layer in which atom is found coordinate with atoms maximum extent. This accompanied by significant enhancement binding energies reduction reactivity. moments quenched because antiferromagnetic alignment electrons. lowest-energy chemisorbed shows hydrogen prefers adsorb edge site two these neighboring sites as preferred arrangement. incorporation improves energy Bader charge analysis indicates formation metal hydride, H withdraw charges centers, making them lose an electron, carry positive over them. doping enhance