Evolution Mechanism of Metallic Dioxide MO₂ (M = Mn, Ti) from Nanorods to Bulk Crystal: First-Principles Research

Table 5

Normalizing variance of bond length ∑()²/s, Mulliken population ∑()²/s, and Mulliken charge ∑()²/s of α-MnO₂ bulk surface, nanorod, and microfacet models.

Models	(Å^2)	∑()^2	∑()^2/s	∑()^2	∑()^2/s	∑(Δ)^2	∑()^2/s
M(100)	57.6265	0.114424	0.001986	3.138325	0.05446	0.2984	0.005178
M(110)	41.6116	0.033487	0.000805	1.508575	0.036254	0.1639	0.003939
MNR(I)	198.4811	0.114594	0.000577	2.611850	0.013159	0.2932	0.001477
MNR(II)	313.7342	0.248664	0.000793	6.574800	0.020957	0.6644	0.002118
MNR(III)	397.8914	0.332759	0.000836	10.75690	0.027035	1.0484	0.002635
M[(100 × 110)]	44.4003	0.095139	0.001351	3.009660	0.042735	0.3248	0.004612