Journal
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
Volume 409, Issue 1-2, Pages 140-144Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.msea.2005.07.058
Keywords
carbon nanotubes; heat capacity; molecular structural mechanics; molecular force field; normal coordinate; quantization
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In this paper, we study the heat capacity of multi-walled carbon nanotubes by using an atomistic modeling technique, namely the molecular structural mechanics method. The vibrational modes of the nanotube are quantized according to the theory of quantum mechanics. The partition function is directly expressed in terms of the vibrational frequencies of carbon atoms. The heat capacity is then derived from the partition function. The modeling results indicate that the heat capacity of carbon nanotubes is mainly dependent on temperature and slightly dependent on tube chirality and tube length at higher temperatures. The effects of tube diameter and the number of tube layers are negligible. (c) 2005 Elsevier B.V. All rights reserved.
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