In this work a systematic study of the dependence of the structural,
electronic, and vibrational properties on nanoparticle size is performed.
Based on our total energy calculations we identified three characteristic
regimes associated with the nanoparticle's dimensions: (i) below
1.5 nm (100 atoms) where remarkable molecular aspects are observed;
(ii) between 1.5 and 2.0 nm (100 and 300 atoms) where the molecular
behavior is influenced by the inner core crystal properties; and
(iii) above 2.0 nm (more than 300 atoms) where the crystal properties
are preponderant. In all considered regimes the nanoparticle's surface
modulates its properties. This modulation decreases with the increasing
of the nanoparticle's size.
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