Chaoyu He

TL;DR: In this paper, the electronic and magnetic properties of single 3D transition-metal (TM) atom (V, Cr, Mn, Fe, Co, and Ni) adsorbed graphdiyne (GDY) and graphyne (GY) are systematically studied using density functional theory (DFT).

TL;DR: In this paper, the electronic and magnetic properties of single 3D transition-metal (TM) atom (V, Cr, Mn, Fe, Co, and Ni) adsorbed graphdiyne (GDY) and graphyne (GY) are systematically studied using first-principles calculations within the density functional framework.

TL;DR: In this article, a random strategy combined with space group and graph theory is used to construct reasonable quotient graphs for symmetric carbon structures with defined structural characteristics. But the results show that most of these structures are dynamically and mechanically stable and are energy comparable to those previously proposed.

TL;DR: In this paper, the structural and electronic properties of MoS2/n-h-BN heterostructures consisting of monolayer MoS 2 on top of h-BN substrates with one to five layers were investigated.

TL;DR: A combined stochastic search strategy employing two algorithms to apply connectivity constraints to unit cells containing up to 100 carbon atoms is used, uncovering three low energy carbon polymorphs with new topologies, containing 32, 36, and 94 atoms in their primitive cells, respectively.