Electronic properties for small tin clusters Sn(n) (n < or = 20) from density functional theory and the convergence toward the solid state.
Global minimum structures of neutral tin clusters with up to 20 atoms obtained recently from genetic algorithm simulations within a density-functional approach (Schäfer et al., J Phys Chem A 2008, 112, 12312) were used to evaluate the corresponding electronic properties. The evolution of these properties with increasing cluster size is discussed in detail and compared with the lighter silicon and germanium clusters. We also discuss the extrapolation of these properties to the bulk limit.
Assadollahzadeh
Behnam
B
Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University (Albany), Private Bag 102904, North Shore City, 0745 Auckland, New Zealand.
Schäfer
Sascha
S
Schwerdtfeger
Peter
P