Vibrational spectra are calculated and analyzed for nanostructures (including thin films, nanowires, and quantum dots) of yttria, an important laser host material. Lattice dynamics results show that vibrational spectra of nanocrystals are distinct from that of the bulk crystal, in the extended tails at low and high frequencies. This broadening of vibrational spectra is found to be resulted from the broadening of atomic spring constants at both surface and interior, especially at the surface. Molecular dynamics simulations are employed to further decompose the contributions of the surface and internal atoms, respectively. The results show explicitly that the surface spectra have evident tails and the interior spectra have moderate tails, confirming the results of lattice dynamics calculations.
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ASME 2007 International Mechanical Engineering Congress and Exposition
November 11–15, 2007
Seattle, Washington, USA
Conference Sponsors:
- ASME
ISBN:
0-7918-4305-X
PROCEEDINGS PAPER
Boundary-Induced Vibrational Spectra Broadening in Nanostructures
Xiulin Ruan,
Xiulin Ruan
Purdue University, West Lafayette, IN
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Massoud Kaviany
Massoud Kaviany
University of Michigan, Ann Arbor, MI
Search for other works by this author on:
Xiulin Ruan
Purdue University, West Lafayette, IN
Hua Bao
Purdue University, West Lafayette, IN
Massoud Kaviany
University of Michigan, Ann Arbor, MI
Paper No:
IMECE2007-41701, pp. 1181-1188; 8 pages
Published Online:
May 22, 2009
Citation
Ruan, X, Bao, H, & Kaviany, M. "Boundary-Induced Vibrational Spectra Broadening in Nanostructures." Proceedings of the ASME 2007 International Mechanical Engineering Congress and Exposition. Volume 11: Micro and Nano Systems, Parts A and B. Seattle, Washington, USA. November 11–15, 2007. pp. 1181-1188. ASME. https://doi.org/10.1115/IMECE2007-41701
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