Figure 1

Energy versus temperature for Au${}_{147}$ and Au${}_{134}$Fe${}_{13}$ (left panel), and Au${}_{309}$ and Au${}_{254}$Fe${}_{55}$ (right panel) clusters. The black open circles describe the heating ($\uparrow$) and the red crosses the cooling ($\downarrow$) process of pure icosahedric 147- and 309-atom gold clusters. For the Au${}_{147}$ cluster a hysteresis loop is observed around 600 K (see inset). The green squares illustrate the heating process of the Au${}_{134}$Fe${}_{13}$ and Au${}_{254}$Fe${}_{55}$ clusters, which show a sharp transition around 800 K and 700 K, respectively, as the clusters overcome the kinetic barrier. The blue$+$symbols describe the cooling from the liquid, as the clusters adopt a lower energy configuration than the original one.Reuse & Permissions

Figure 2

Configuration of Au${}_{134}$Fe${}_{13}$ at three different temperatures.Reuse & Permissions

Figure 3

Mean square displacement of the atoms of 147 (left panel) and 309 (right panel) atom clusters as a function of time, for different temperature values from 580 to 1640 K. The upper panels correspond to Au${}_{147}$ (left) and Au${}_{309}$ (right). The middle and lower ones illustrate the mean square displacement of Au and Fe atoms, respectively, of Au${}_{134}$Fe${}_{13}$ (left) and Au${}_{254}$Fe${}_{55}$ clusters.Reuse & Permissions

Figure 4

Atomic displacement speed versus center-of-mass distance for Au${}_{147}$ (left panel) and Au${}_{309}$ (right panel) clusters.Reuse & Permissions

Figure 5

Atomic displacement speed versus average Au-Fe coordination for Au${}_{134}$Fe${}_{13}$ (left) and Au${}_{254}$Fe${}_{55}$ Au${}_{147}$ (right) clusters. The red $\times$ represent the Fe and the black open circles the Au atoms.Reuse & Permissions

Figure 6

Hardness of Au${}_{147}$ and Au${}_{134}$Fe${}_{13}$ (left) and of Au${}_{309}$ and Au${}_{254}$Fe${}_{55}$ (right) clusters versus radial variation.Reuse & Permissions

Figure 7

Vibration frequencies for Au${}_{309}$ (blue triangles); for Au${}_{254}$Fe${}_{55}$ (black circles) during the heating process; and for Au${}_{254}$Fe${}_{55}$ (red crosses) during the cooling process.Reuse & Permissions

Figure 8

Vibration mode density of states histogram (a) for Au${}_{254}$Fe${}_{55}$ during the heating process; (b) after heating, during the cooling process for Au${}_{254}$Fe${}_{55}$; and (c) for Au${}_{309}$.Reuse & Permissions

Figure 9

Specific heat of Au${}_{309}$ (blue dashes) and Au${}_{254}$Fe${}_{55}$ during heating (black circles) and cooling (red$+$symbols).Reuse & Permissions

Figure 10

Low-temperature specific heat of Au${}_{309}$ (blue dashes) and Au${}_{254}$Fe${}_{55}$ during heating (black circles) and cooling (red$+$symbols) versus $T^2$.Reuse & Permissions