Abstract 2D graphene the most investigated structures from nanocarbon family studied in the
last three decades. It is projected as an excellent material useful for quantum computing …

Surface chemistry focuses on the investigation of the adsorption, migration, assembly,
activation, reaction, and desorption of atoms and molecules at surfaces. Surface chemistry …

The configurational space of two-dimensional planar sp2 carbon has been systematically
scanned by a random strategy combined with group and graph theory, and 1114 new …

Two-dimensional (2D) Dirac cone materials have important prospects in high-performance
electronic devices due to their unique electronic structure. In this study, we propose a 2D …

Reticular chemistry has been a cornerstone in the design of novel 2D materials. Despite
numerous possibilities for topological arrangements, only a few with high symmetry can form …

Utilizing first-principles calculations combined with phonon Boltzmann transport theory up to
fourth-order anharmonicity, we systematically investigate the thermal transport properties of …

The previously predicted phagraphene [Wang et al., Nano Lett. 15, 6182 (2015)] and a
recently proposed TPH-graphene have been synthesized from fusion of 2, 6-polyazulene …

Crystal structure prediction algorithms have become powerful tools for materials discovery in
recent years, however, they are usually limited to relatively small systems. The main …

Based on first-principles calculations, the ground state configuration (Cmma-CH) of a
hydrogenated biphenylene sheet (Science 2021, 372, 852) is carefully identified from …

Using evolutionary algorithm for crystal structure prediction, we present a new stable two-
dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag …