Molecular dynamics simulation of the amorphous graphite-like membrane deposited on ideal graphite substrate

doi:10.1039/d3ra06430a

	Molecular dynamics simulation of the amorphous graphite-like membrane deposited on ideal graphite substrate
	Cao, Xiaoguo 3; Li, Dongcai 2,3; Hong, Zhiwei 3; Zhang, Fengjun 2,3; Zhang, Xinjun 1
刊名	RSC ADVANCES
	2023-10-11
卷号	13
DOI	10.1039/d3ra06430a
通讯作者	Li, Dongcai(2464934969@qq.com)
英文摘要	To understand the growth mechanism of pyrolytic graphite on ideal graphite substrate by chemical vapor deposition (CVD), the process simulated by molecular dynamics is performed. The simulation revealed that only an amorphous graphite-like membrane (a-GLM) can be obtained using the Tersoff potential function. It is revealed that the formation process for the first layer of the a-GLM initiates from the firstly deposited carbon monomers, dimers, and trimers as growth points, on which Y-shaped long chain is formed, and then the network with pores are developed, and finally the graphene-like layer with six-membered dominated rings appears after repair treatment. The following deposition simulation for more deposited carbon atoms indicates that a second layer like-graphene is more prone to superpose onto the microdomains of the first layer like-graphene until the formation of the island-like bumps, and the concave zone around the bumps will be filled by deposited atoms and modified by defect repair. The growth mechanism for pyrolytic graphite prepared by CVD can be deduced by the simulation inspiration. The optimal deposition temperature of 2400 K is acquired by evaluating the integrity of the first deposited graphene film by statistics of five-to-seven-membered carbon ring number. This study can provide theoretical references for the design of the pyrolytic graphite production process. To understand the growth mechanism of pyrolytic graphite on ideal graphite substrate by chemical vapor deposition (CVD), the process simulated by molecular dynamics is performed.
资助项目	This work was financially supported by the National Key Ramp;D Program of China (2019YFE03070001).[2019YFE03070001] ; National Key Ramp;D Program of China
WOS关键词	CHEMICAL-VAPOR-DEPOSITION ; GRAPHENE ; CARBON ; GROWTH ; METHANE ; DECOMPOSITION ; NANORIBBON ; REPAIR
WOS研究方向	Chemistry
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:001083042200001
资助机构	This work was financially supported by the National Key Ramp;D Program of China (2019YFE03070001). ; National Key Ramp;D Program of China
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/133447]
专题	中国科学院合肥物质科学研究院
通讯作者	Li, Dongcai
作者单位	1.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China 2.Anhui Jianzhu Univ, Key Lab Funct Mol Design & Interface Proc, Hefei 230601, Anhui, Peoples R China 3.Anhui Jianzhu Univ, Anhui Key Lab Adv Bldg Mat, Hefei 230022, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Cao, Xiaoguo,Li, Dongcai,Hong, Zhiwei,et al. Molecular dynamics simulation of the amorphous graphite-like membrane deposited on ideal graphite substrate[J]. RSC ADVANCES,2023,13.
APA	Cao, Xiaoguo,Li, Dongcai,Hong, Zhiwei,Zhang, Fengjun,&Zhang, Xinjun.(2023).Molecular dynamics simulation of the amorphous graphite-like membrane deposited on ideal graphite substrate.RSC ADVANCES,13.
MLA	Cao, Xiaoguo,et al."Molecular dynamics simulation of the amorphous graphite-like membrane deposited on ideal graphite substrate".RSC ADVANCES 13(2023).