Density Functional Theory Investigation into the B and Ga Doped Clean and Water Covered γ-Alumina Surfaces

Table 1

Substitution energies () and the M–O bonds distances (pm) of the surface layer atoms before and after substitution for B and Gain γ-alumina (110) surface.

Substituted sites	(eV)	M–O, a–	M–O, e–	M–O, i–	M(4)–O, m–
γ-alumina		174, 185, 173, 182	185, 174, 173, 182	186, 186, 180, 170	180, 171, 171
B	1.81	141, 225, 137, 145	183, 176, 172, 183	184, 187, 179, 169	181, 175, 171
B	2.29	173, 185, 172, 182	185, 173, 172, 182	167, 167, 149, 138	181, 171, 171
B(4)	1.31	173, 183, 177, 185	183, 173, 177, 185	185, 185, 181, 171	149, 139, 139
B(1,2)	3.22	142, 232, 136, 145	232, 142, 136, 145	186, 186, 178, 169	188, 176, 176
B(2,3)	3.94	175, 182, 173, 184	227, 141, 137, 145	147, 218, 145, 136	181, 171, 176
B(2,4)	3.58	175, 191, 174, 183	166, 145, 146, 155	184, 185, 181, 170	147, 138, 142
B(3,4)	3.70	172, 182, 177, 185	182, 172, 177, 185	164, 164, 151, 139	150, 139, 139
B(1,2,3)	5.32	141, 235, 136, 145	235, 141, 136, 145	165, 165, 149, 138	188, 177, 177
B(1,2,4)	6.02	145, 188, 142, 151	188, 145, 142, 151	184, 184, 181, 170	146, 141, 141
B(2,3,4)	5.81	174, 191, 175, 184	167, 145, 147, 155	146, 250, 146, 136	147, 138, 142
B(1,2,3,4)	7.82	146, 151, 146, 161	255, 140, 138, 144	163, 162, 152, 138	145, 139, 142
Ga	0.39	183, 200, 179, 191	184, 174, 172, 182	186, 185, 180, 170	179, 172, 171
Ga(3)	0.17	174, 185, 173, 182	185, 174, 173, 182	200, 200, 186, 175	180, 171, 171
Ga(4)		174, 185, 173, 182	185, 174, 173, 182	186, 186, 180, 170	188, 179, 179
Ga(1,2)	0.82	182, 198, 179, 191	198, 182, 179, 191	186, 186, 180, 170	178, 172, 172
Ga(2,3)	0.57	174, 184, 173, 182	200, 183, 180, 191	199, 200, 186, 176	179, 171, 172
Ga(2,4)	0.31	174, 184, 173, 181	200, 183, 180, 191	185, 186, 180, 170	187, 179, 177
Ga(3,4)	0.11	174, 185, 173, 182	185, 174, 173, 182	200, 200, 186, 175	188, 179, 179
Ga(1,2,3)	1.00	183, 198, 179, 191	198, 183, 179, 191	199, 199, 186, 176	178, 172, 172
Ga(1,2,4)	0.72	183, 198, 180, 191	198, 183, 180, 191	186, 186, 179, 170	186, 180, 180
Ga(2,3,4)	0.49	174, 184, 173, 181	200, 183, 181, 191	199, 200, 186, 175	187, 179, 181
Ga(1,2,3,4)	0.90	183, 198, 180, 190	198, 183, 180, 190	199, 199, 186, 176	186, 180, 180

to Figure 1(c).