First-Principles Study of Properties of Alpha Uranium Crystal and Seven Alpha Uranium Surfaces

Table 3

Surface properties of U(001).

	(eV)	(eV)	(J/m^2)	(eV)	(%)	(%)
1	−1401.633		2.073	3.208
2	−2805.738	−1404.105	1.788	3.122	−10.8
3	−4209.553	−1403.815	1.769	2.682	−5.0	−4.9
4	−5613.355	−1403.802	1.767	3.486	−4.2	−2.7
5	−7017.170	−1403.815	1.754	3.303	−3.6	0.0
6	−8420.969	−1403.799	1.756	3.236	−3.5	0.0
7	−9824.756	−1403.787	1.756	3.209	−3.5	0.0
8	−11228.573	−1403.817	1.756	3.437	−3.5	0.0
9	−12632.374	−1403.801	1.756	3.461	−3.5	0.0
10	−14036.180	−1403.806	1.751	3.457	−3.5	0.0

and represent the relaxation of the first and second interlayer spacing of the U(001) slab with respect to the bulk value . is the total energy, is the slab incremental energy, is the surface energy, and is the work function.