Bonding-restricted structure search for novel 2D materials with   dispersed C-2 dimers

doi:10.1038/srep29531

CORC > 北京大学 > 工学院

	Bonding-restricted structure search for novel 2D materials with dispersed C-2 dimers
	Zhang, Cunzhi ; Zhang, Shunhong ; Wang, Qian
刊名	SCIENTIFIC REPORTS
	2016
关键词	CRYSTAL-STRUCTURE PREDICTION GLOBAL OPTIMIZATION BUILDING-BLOCKS GRAPHENE GROWTH TIGHT-BINDING CLUSTERS NANORIBBONS NANOTUBES ATOMS COMPLEXES
DOI	10.1038/srep29531
英文摘要	Currently, the available algorithms for unbiased structure searches are primarily atom-based, where atoms are manipulated as the elementary units, and energy is used as the target function without any restrictions on the bonding of atoms. In fact, in many cases such as nanostructure-assembled materials, the structural units are nanoclusters. We report a study of a bonding-restricted structure search method based on the particle swarm optimization (PSO) for finding the stable structures of two-dimensional (2D) materials containing dispersed C-2 dimers rather than individual C atoms. The C-2 dimer can be considered as a prototype of nanoclusters. Taking Si-C, B-C and Ti-C systems as test cases, our method combined with density functional theory and phonon calculations uncover new ground state geometrical structures for SiC2, Si2C2, BC2, B2C2, TiC2, and Ti2C2 sheets and their low-lying energy allotropes, as well as their electronic structures. Equally important, this method can be applied to other complex systems even containing f elements and other molecular dimers such as S-2, N-2, B-2 and Si-2, where the complex orbital orientations require extensive search for finding the optimal orientations to maximize the bonding with the dimers, predicting new 2D materials beyond MXenes (a family of transition metal carbides or nitrides) and dichalcogenide monolayers.; National Natural Science Foundation of China [NSFC-51471004]; National Grand Fundamental Research 973 Program of China [2012CB921404]; Doctoral Program of Higher Education of China [20130001110033]; SCI(E); PubMed; ARTICLE; qianwang2@pku.edu.cn; 29531; 6
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/491906]
专题	工学院
推荐引用方式 GB/T 7714	Zhang, Cunzhi,Zhang, Shunhong,Wang, Qian. Bonding-restricted structure search for novel 2D materials with dispersed C-2 dimers[J]. SCIENTIFIC REPORTS,2016.
APA	Zhang, Cunzhi,Zhang, Shunhong,&Wang, Qian.(2016).Bonding-restricted structure search for novel 2D materials with dispersed C-2 dimers.SCIENTIFIC REPORTS.
MLA	Zhang, Cunzhi,et al."Bonding-restricted structure search for novel 2D materials with dispersed C-2 dimers".SCIENTIFIC REPORTS (2016).