. 2020 Jul 9;124(30):16680–16688. doi: 10.1021/acs.jpcc.0c04561

Table 1. Vacancy Formation Energies E_f and Cohesive Energies E_c for Au, Ni, Co, and Fe, Together with the Energy Differences When Replacing an Atom of Type B (Column) in a Lattice of B Atoms with an “Intruding” Atom of Type A (Row).

E (eV)	Au	Ni	Co	Fe
E_f	1.01	1.70	1.83	1.95
E_c	3.93	4.45	4.40	4.20
Au_int	0.00	0.58	0.41	0.76
Ni_int	–0.52	0.00
Co_int	–0.48		0.00
Fe_int	–1.06			0.00

Table 1. Vacancy Formation Energies Ef and Cohesive Energies Ec for Au, Ni, Co, and Fe, Together with the Energy Differences When Replacing an Atom of Type B (Column) in a Lattice of B Atoms with an “Intruding” Atom of Type A (Row).