A Heat Capacity Model of T 3/2 Dependence for Quantum Dots

This article addresses the heat capacity of quantum dots (QDs) using density functional theory (DFT). By analyzing the evolution of phonon density of states and heat capacity as CdSe clusters grow from a molecular cluster into larger quantum confined solids, we have shown that their heat capacity do...

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Main Authors:	Edham, Amirul, Saifful Kamaluddin, Muzakir, Jamil, Ismail, M. M., Yusoff, Rajan, Jose
Format:	Article
Language:	English English
Published:	Royal Society of Chemistry 2017
Subjects:	QC Physics QD Chemistry
Online Access:	http://umpir.ump.edu.my/id/eprint/17396/ http://umpir.ump.edu.my/id/eprint/17396/ http://umpir.ump.edu.my/id/eprint/17396/ http://umpir.ump.edu.my/id/eprint/17396/1/PCCP_Amirul.pdf http://umpir.ump.edu.my/id/eprint/17396/7/fist-2017-rajan-A%20heat%20capacity%20model%20of%20T32%20dependence1.pdf

id	ump-17396
recordtype	eprints
spelling	ump-173962018-10-03T07:58:40Z http://umpir.ump.edu.my/id/eprint/17396/ A Heat Capacity Model of T 3/2 Dependence for Quantum Dots Edham, Amirul Saifful Kamaluddin, Muzakir Jamil, Ismail M. M., Yusoff Rajan, Jose QC Physics QD Chemistry This article addresses the heat capacity of quantum dots (QDs) using density functional theory (DFT). By analyzing the evolution of phonon density of states and heat capacity as CdSe clusters grow from a molecular cluster into larger quantum confined solids, we have shown that their heat capacity does not fit very well with the Debye T3 model. We observed that the number of phonon modes, which is discrete, increases as the particles grow, and the dispersion relation shows a quadratic behavior in contrast to the bulk solids whose dispersion relation is linear and equal to the sound velocity. The phonon density of states showed a square root variation with respect to frequency whereas that of the bulk is a quadratic variation of frequency. From the observed variation in the phonon density of states and holding the fact that the atomic vibrations in solids are elastically coupled, we have re-derived the expression for total energy of the QDs and arrive at a T3/2 model of heat capacity, which fits very well to the observed heat capacity data. These results give promising directions in the understanding of the evolution of the thermophysical properties of solids. Royal Society of Chemistry 2017-01-10 Article PeerReviewed application/pdf en http://umpir.ump.edu.my/id/eprint/17396/1/PCCP_Amirul.pdf application/pdf en http://umpir.ump.edu.my/id/eprint/17396/7/fist-2017-rajan-A%20heat%20capacity%20model%20of%20T32%20dependence1.pdf Edham, Amirul and Saifful Kamaluddin, Muzakir and Jamil, Ismail and M. M., Yusoff and Rajan, Jose (2017) A Heat Capacity Model of T 3/2 Dependence for Quantum Dots. Physical Chemistry Chemical Physics, 19. pp. 408-418. ISSN 1463-9076 (print), 1463-9084 (online) http://dx.doi.org/10.1039/C6CP07173B doi: 10.1039/C6CP07173B
repository_type	Digital Repository
institution_category	Local University
institution	Universiti Malaysia Pahang
building	UMP Institutional Repository
collection	Online Access
language	English English
topic	QC Physics QD Chemistry
spellingShingle	QC Physics QD Chemistry Edham, Amirul Saifful Kamaluddin, Muzakir Jamil, Ismail M. M., Yusoff Rajan, Jose A Heat Capacity Model of T 3/2 Dependence for Quantum Dots
description	This article addresses the heat capacity of quantum dots (QDs) using density functional theory (DFT). By analyzing the evolution of phonon density of states and heat capacity as CdSe clusters grow from a molecular cluster into larger quantum confined solids, we have shown that their heat capacity does not fit very well with the Debye T3 model. We observed that the number of phonon modes, which is discrete, increases as the particles grow, and the dispersion relation shows a quadratic behavior in contrast to the bulk solids whose dispersion relation is linear and equal to the sound velocity. The phonon density of states showed a square root variation with respect to frequency whereas that of the bulk is a quadratic variation of frequency. From the observed variation in the phonon density of states and holding the fact that the atomic vibrations in solids are elastically coupled, we have re-derived the expression for total energy of the QDs and arrive at a T3/2 model of heat capacity, which fits very well to the observed heat capacity data. These results give promising directions in the understanding of the evolution of the thermophysical properties of solids.
format	Article
author	Edham, Amirul Saifful Kamaluddin, Muzakir Jamil, Ismail M. M., Yusoff Rajan, Jose
author_facet	Edham, Amirul Saifful Kamaluddin, Muzakir Jamil, Ismail M. M., Yusoff Rajan, Jose
author_sort	Edham, Amirul
title	A Heat Capacity Model of T 3/2 Dependence for Quantum Dots
title_short	A Heat Capacity Model of T 3/2 Dependence for Quantum Dots
title_full	A Heat Capacity Model of T 3/2 Dependence for Quantum Dots
title_fullStr	A Heat Capacity Model of T 3/2 Dependence for Quantum Dots
title_full_unstemmed	A Heat Capacity Model of T 3/2 Dependence for Quantum Dots
title_sort	heat capacity model of t 3/2 dependence for quantum dots
publisher	Royal Society of Chemistry
publishDate	2017
url	http://umpir.ump.edu.my/id/eprint/17396/ http://umpir.ump.edu.my/id/eprint/17396/ http://umpir.ump.edu.my/id/eprint/17396/ http://umpir.ump.edu.my/id/eprint/17396/1/PCCP_Amirul.pdf http://umpir.ump.edu.my/id/eprint/17396/7/fist-2017-rajan-A%20heat%20capacity%20model%20of%20T32%20dependence1.pdf
first_indexed	2023-09-18T22:23:59Z
last_indexed	2023-09-18T22:23:59Z
_version_	1777415843993354240

A Heat Capacity Model of T 3/2 Dependence for Quantum Dots

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