Research Article

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

Table 4

Surface energy () and cohesive energy () of rutile TiO2 crystal, bulk surface, and nanorod models.

Models
(eV)

(Å)

(Å)

2)

(eV)

(Jm−2)

(eV)

CrystalTi2O4

Bulk surfaceT(100)2.952813.774881.34736.35101.2492
T(110)2.952812.987076.69495.51371.1503

MicrofacetT[(100 × 110)]2.952844.6000131.69299.75511.1852

NanorodTNR2.952860.6920179.208713.57441.2119
TNR2.952877.9360230.126017.80221.2377
TNR2.9528102.5320302.752023.48591.2412