Table 2. Calculated DFT Relative Energies Erel, Exchange Energies Eex (see Equation 2) and Number of Heterometallic Bonds NBONDAx–Px of the Layered Homotops (L10, L11) and the Lowest ETOP Homotops (LEH, Resulted from the TOP Search) for 201- and 405-Atom AxPx Nanoparticlesa.
| nanoalloy | particle | homotop | Erel (meV) | Eex (meV) | NBONDAx–Px |
|---|---|---|---|---|---|
| AgPd | Ag161Pd40 | L10 | –412 | –71 | 368 |
| LEH | 0 | –69 | 382 | ||
| Ag300Pd105 | L10 | 1684 | –80 | 932 | |
| LEH | 0 | –84 | 932 | ||
| Ag158Pd43 | L11 | (−1762) −334 | –75 | 336 | |
| qL11b | –457 | –76 | 338 | ||
| LEH | 0 | –74 | 396 | ||
| Ag295Pd110 | L11 | –204 | –87 | 804 | |
| qL11c | –220 | –87 | 804 | ||
| LEH | 0 | –86 | 942 | ||
| AuPd | Au161Pd40 | L10 | 486 | –84 | 368 |
| LEH | 0 | –86 | 384 | ||
| Au158Pd43 | L11 | 1880 | –81 | 336 | |
| LEH | 0 | –91 | 396 | ||
| AgPtd | Ag158Pt43 | L11 | (3619) −1651 | –59 | 336 |
| qL11 | –1420 | –58 | |||
| LEH | 0 | –51 | 202 | ||
| Ag161Pt40 | L10 | (7868) 1679 | –40 | 368 | |
| LEH | 0 | –48 | 196 | ||
| AuPt | Au161Pt40 | L10 | 3941 | –13 | 368 |
| LEH | 0 | –32 | 176 | ||
| Au300Pt105 | L10 | 12966 | –15 | 932 | |
| LEH | 0 | –47 | 334 | ||
| Au158Pt43 | L11 | 2464 | –22 | 336 | |
| LEH | 0 | –35 | 192 | ||
| Au295Pt110 | L11 | 5082 | –33 | 804 | |
| LEH | 0 | –46 | 360 |
a
Energies of the relaxed layered nanoparticles without the Ag122 skins (skin-less ones) with respect to the skin-less LEH particles are given in parentheses.
b
Quasi-perfect ordering, obtained from the perfect layered L11 homotop by swapping two pairs of atoms Ax–Px.
c
Quasi-perfect ordering, obtained from the perfect layered L11 homotop by swapping one pair of atoms Ax–Px.
d
Values taken from ref (17).