Effects of quantum confinement of electrons in metal nanofilms are analyzed using a noninteracting electron-gas model. Electrons are confined within a potential well with infinite-height barrier. The positions of the barrier are at a fixed distance away from the geometric boundaries of the film such that the surface-charge neutrality requirement is maintained at the bulk limit. The model predicts oscillations in basic physical properties such as the Fermi energy, electron density, surface free energy, and dipole layer moment as a function of film thickness. We compare predictions of this electron-gas model with first-principles density functional theory (DFT) for ten metal films. For Ag(110), Ag(100), Mg(0001), Al(111), Al(110), and Pb(111) films, the oscillation features obtained from the model are in good quantitative agreement with those from DFT calculations. However, for Al(100), Pb(110), and Pb(100) films, oscillation behavior in the model differs from DFT calculations. For Ag(111), the electron-gas model predicts weak oscillations, in contrast to the DFT calculations, in which no noticeable regular oscillations are observed.
24 September 2025 in Journal of the American Chemical Society
Deposition of Bi on InSb(111)B reveals a striking Sierpiński-triangle (ST)-like structure in Bi thin films. Such a fractal geometric topology is further shown to turn off the intrinsic electronic topology in a thin film. Relaxation of a huge misfit strain of about 30% to 40% between Bi adlayer and substrate is revealed to drive the ST-like island formation. A Frenkel-Kontrova model is developed to illustrate the enhanced strain relief in the ST islands offsetting the additional step energy cost. Besides a sufficiently large tensile strain, forming ST-like structures also requires larger adlayer-substrate and intra-adlayer elastic stiffnesses, and weaker intra-adlayer interatomic interactions.