Structures and properties evolution with size of ScN nanocrystals: A first-principles study

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	Structures and properties evolution with size of ScN nanocrystals: A first-principles study
	Xu, MJ; Zhang, YZ; Zhang, J; Qian, BJ; Lu, JY; Zhang, YF; Wang, L; Chen, XS
刊名	CHEMICAL PHYSICS LETTERS
	2012
卷号	551 期号:0
英文摘要	The lowest-energy structures and properties evolution with the size of Sc2nN2n nanocrystals (n = 3-54) are explored by first-principles calculations. The formation of cage-like Sc4N4 units is energetically favorable. In small-size nanocrystals, the Sc4N4 units prefer to arrange into the rectangular-like wire structures, whereas they arrange into the compact rectangular-like or cubic-like configurations in large-size nanocrystals. The Sc4N4 cage can be viewed as the embryo of ScN bulk crystal. With the obtained lowest-energy structures, we calculated some physical properties such as binding energies, HOMO-LUMO gaps, ionization potentials, and electron affinities. The evolution of these properties with the size was discussed. (C) 2012 Elsevier B.V. All rights reserved.
WOS记录号	WOS:000310362200025
公开日期	2013-03-18
内容类型	期刊论文
源URL	[http://202.127.1.142/handle/181331/6955]
专题	上海技术物理研究所_上海技物所
推荐引用方式 GB/T 7714	Xu, MJ,Zhang, YZ,Zhang, J,et al. Structures and properties evolution with size of ScN nanocrystals: A first-principles study[J]. CHEMICAL PHYSICS LETTERS,2012,551(0).
APA	Xu, MJ.,Zhang, YZ.,Zhang, J.,Qian, BJ.,Lu, JY.,...&Chen, XS.(2012).Structures and properties evolution with size of ScN nanocrystals: A first-principles study.CHEMICAL PHYSICS LETTERS,551(0).
MLA	Xu, MJ,et al."Structures and properties evolution with size of ScN nanocrystals: A first-principles study".CHEMICAL PHYSICS LETTERS 551.0(2012).