Temperature effect on the structural stabilities and electronic properties of X22H28 (X=C, Si and Ge) nanocrystals: A first-principles study

Temperature effect on the structural stabilities and electronic properties of X22H28 (X=C, Si and Ge) nanocrystals: A first-principles study

Based on ab initio molecular dynamic simulations, we have theoretically investigated the structural stabilities and electronic properties of X22H28 (X=C, Si, and Ge) nanocrystals, as a function of temperature with consideration of vibrational entropy effects. To compare the relative stabilities of X...

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Bibliographic Details
Main Authors:	Xiao-Lin Deng, Yu-Jun Zhao, Ya-Ting Wang, Ji-Hai Liao, Xiao-Bao Yang
Format:	Article
Language:	English
Published:	AIP Publishing LLC 2016-12-01
Series:	AIP Advances
Online Access:	http://dx.doi.org/10.1063/1.4973332

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