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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/41040
Record Status
Checked
Record Id
41040
Title
Vibrational properties of nanometric AB
2
ionic clusters
Contributors
B Montanari (CCLRC Rutherford Appleton Lab.)
,
P Ballone (Messina U.)
,
T Mazza (Milan U.)
,
P Milani (Milan U.)
Abstract
A broad survey of harmonic dynamics in AB(2) clusters with up to N = 3000 atoms is performed using a simple rigid ion model, with ionic radii selected to give rutile as the ground state structure for the corresponding extended crystal. The vibrational density of states is already close to its bulk counterpart for N similar to 500, with characteristic differences due to surfaces, edges and vertices. Two methods are proposed and tested to map the cluster vibrational states onto the rutile crystal phonons. The net distinction between infrared (IR) active and Raman active modes that exists for bulk rutile becomes more and more blurred as the cluster size is reduced. It is found that, in general, the higher the IR activity of the mode, the more this is affected by the system size. IR active modes are found to spread over a wide frequency range for the finite clusters. Simple models based on either a crude confinement constraint or surface pressure arguments fail to reproduce the results of the calculations. The effects of the stoichiometry and dielectric properties of the surrounding medium on the vibrational properties of the clusters are also investigated.
Organisation
CCLRC
,
CSE
,
CSE-CMSG
Keywords
Physics
,
small crystals
,
TiO2
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
J Phys-Condens Mat
17, no. 25 (2005): 3787-3806.
doi:10.1088/0953-8984/17/25/006
2005
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