DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects

Table 3

Electronic orbital density charges for the atoms that participate in the interactions.

Atom	Electron charge
	s	p	d
	0.485	0.384	8.345^a
	0.488	0.376	8.304^b
	0.482	0.377	8.323^a
	0.488	0.377	8.293^b
	0.484	0.384	8.328^a
	0.489	0.377	8.308^b
C	0.854	1.695^a	—
	0.858	1.695^b	—
	1.688	3.633^a	—
	1.679	3.667^b	—
	1.695	3.604^a	—
	1.697	3.630^b	—
H	0.555^a	—	—
	0.623^b	—	—

After adsorption.
Before adsorption.