Figure 3
From: Electronic origin of antimicrobial activity owing to surface effect
Results of first-principles calculation and molecular dynamics simulation. (a) Electron charge difference between npAu-Pt and npAu (=ρnpAu-Pt − ρnpAu, in which ρnpAu and ρnpAu-Pt are the electron density for npAu and for npAu-Pt, respectively) of the (100) plane. The (100) plane containing no Pt atoms was investigated for npAu-Pt. The horizontal axis shows the distance from the center of the first layer Au atom, and the positive (negative) value indicates the bulk (vacuum) region. (b,c) Charge density of the (121) plane for npAu-Pt and for npAu. The (121) plane containing three Pt atoms was investigated for npAu-Pt. (d,e) Electrostatic potential of peptidoglycans located on npAu-Pt and on npAu, where gray, white and red atoms are carbon, hydrogen and oxygen atoms, respectively, and the blue region show the isosurface of electrostatic potential. The isosurface value is negative value of −6kT.
