Table 1. Interaction Energies, Magnetic Moments, Li–X Distances and Charges Determined for XY Dual Doped Graphene Interacting with a Single Lithium Atom, at the VDW-DF/DZP Level of Theory.

		IE (eV)
XY	position of Li	XY orthoa	XY parab	dLi–X (Å) XY ortho	Q (μB) XY ortho
AlB	below Al	–2.11	–2.52	2.75	1.0
AlN	below Al	–2.16	–2.03	2.66	1.0
AlO	below Al	–2.27	–2.23	2.83	0.0
SiB	below Si	–2.41	–2.59	2.62	0.62
SiN	below Si	–2.18	–2.14	2.70	0.0
SiO	below Si	–1.97	–1.90	2.77	0.0
PB	below P	–1.89	–1.45	2.67	0.06
PN	below P	–1.44	–1.41	2.65	0.19
PO	below P	–2.30	–1.34	2.73	0.0
SB	below S	–1.79	–1.87	2.81	0.06
SN	below S and bonded to N	–2.99	–1.35	2.77	0.0
SO	below S	–1.84	–1.38	2.74	0.0
B	below B-hex	–2.41		2.33	0.0
N	below N-hex	–0.72		2.34	0.0
graphene	over hex	–1.11		2.32	0.0

^aOrtho disposition of dopants.

^bPara disposition of dopants.