Theoretical design of all-carbon networks with intrinsic magnetism. (15th June 2021)

• Record Type: Journal Article
• Authors: Gao, Yan; Feng, Xiaolong; Gong, Ben-Chao; Zhong, Chengyong; Yang, Shengyuan A.; Liu, Kai; Lu, Zhong-Yi
• Is Part Of: Carbon. Volume 177(2021)
• Page Start: 11
• Page End: 18
• Publication Date: 2021-06-15
• Subjects: Carbon allotropes -- sp-Electron magnetism -- π-Bonding networks -- First-principles electronic structure calculations; Carbon -- Periodicals; Carbone -- Périodiques; Koolstof; Toepassingen; Electronic journals; 546.681
• DOI: 10.1016/j.carbon.2021.01.153
• Languages: English
• ISSNs: 0008-6223

Abstract

Abstract: To induce intrinsic magnetism in the nominally nonmagnetic carbon materials containing only s and p electrons is an intriguing yet challenging task. Here, based on first-principles electronic structure calculations, we propose a universal approach inspired by Ovchinnikov's rule to guide us the design of a series of imaginative magnetic all-carbon structures. The idea is to combine the differently stacked graphene layers via the acetylenic linkages ( − C ≡ C − ) to obtain a class of two-dimensional (2D) and three-dimensional (3D) carbon networks. With first-principles electronic structure calculations, we confirm the effectiveness of this approach via concrete examples of double-layer ALBG-C14, triple-layer ALTG-C22, and bulk IALG-C30 . We show that these materials are antiferromagnetic (AFM) semiconductors with intralayer N e ́ el and interlayer AFM couplings. According to the above idea, our work not only provides a promising design scheme for magnetic all-carbon materials, but also can apply to other π-bonding network systems. Graphical abstract: Image 1 Highlights: A unique design principle similar to Ovchinnikov's rule is proposed to generate both 2D and 3D magnetic carbon networks. The design principle is to combine the stacked graphene layers via the acetylenic linkages. It may also apply to other systems with π-bonding networks beyond carbon materials.