Journal article icon

Journal article

Vibrational and Thermal Properties of Ag-3[Co(CN)(6)] from FirstPrinciples Calculations and Infrared Spectroscopy

Abstract:

We have investigated the phonon modes of Ag3[Co(CN)6] using first-principles based methods and high-pressure infrared spectroscopy to understand the origin of its colossal thermal expansion. Grüneisen parameters of its zone-center vibrational modes were obtained from the calculations and compared to the experimental ones. We found that optical phonon modes below 100 cm-1 mainly contribute to its negative thermal expansion, and they also have a significant mixing with acoustic branches. These ...

Expand abstract
Publication status:
Published

Actions


Access Document


Publisher copy:
10.1021/jp402081r

Authors


Journal:
JOURNAL OF PHYSICAL CHEMISTRY C More from this journal
Volume:
117
Issue:
24
Pages:
12848-12857
Publication date:
2013-06-20
DOI:
EISSN:
1932-7455
ISSN:
1932-7447
Language:
English
Pubs id:
pubs:411846
UUID:
uuid:90206ad1-9457-427e-b523-15c5ce748597
Local pid:
pubs:411846
Source identifiers:
411846
Deposit date:
2013-11-17

Terms of use


Views and Downloads






If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP