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A New Class of Scandium Carbide Nanosheet.

ABSTRACT: A new class of two-dimensional scandium carbide nanosheet has been identified by using first-principles density functional theory. It has a primitive cell of Sc₃C₁₀, in which there are two pentagonal carbon rings surrounded by one scandium octagon. Being as the precussor of Volleyballene Sc₂₀C₆₀ and ScC nanotubes, the Sc₃C₁₀ nanosheet is exceptionally stable. By rolling up this Sc₃C₁₀ sheet, a series of stable ScC nanotubes have been obtained. All the nanotubes studied have been found to be metallic. Furthermore, the hydrogen storage capacity of the ScC nanotubes has been explored. The calculated results show that one unit of the (0,3) ScC nanotube can adsorb a maximum of 51 hydrogen molecules, reaching up to a 6.25?wt% hydrogen gravimetric density with an average binding energy of 0.23?eV/H₂.

SUBMITTER: Wang J

PROVIDER: S-EPMC6851380 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature

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A New Class of Scandium Carbide Nanosheet.

Wang Jing J Liu Tian-Tian TT Li Chen-Ling CL Liu Ying Y

Scientific reports 20191112 1

A new class of two-dimensional scandium carbide nanosheet has been identified by using first-principles density functional theory. It has a primitive cell of Sc3C10, in which there are two pentagonal carbon rings surrounded by one scandium octagon. Being as the precussor of Volleyballene Sc20C60 and ScC nanotubes, the Sc3C10 nanosheet is exceptionally stable. By rolling up this Sc3C10 sheet, a series of stabl ...[more]

PMID: 31719553

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