Carbon has numerous one-dimensional (1D), two-dimensional (2D), and three-dimensional
(3D) allotropic structures. The study of carbon materials has long been a major focus of …

Carbon materials have been used for a variety of energy storage systems. Among the
materials used, emerging graphdiyne (GDY)-based electrochemical materials, which …

In this manuscript, is addressed the computational prediction of five new allotropes based on
the Squaroglitter structure (tP8 carbon). DFT calculations of tP12, tP16, tP24, oP12 and o …

In this paper, the novel two Si–C alloys with direct band gap of semiconductor material,
namely I-43d SiC and P2/m SiC, are proposed by using density functional theory. To our …

A porous nanotube network structure of carbon allotrope was designed, denoted as
P4/mmm C 96. Besides its structure similar to carbon nanotubes, the most interesting thing …

Based on first-principle calculations, the mechanical anisotropy and the electronic and
optical properties of seven kinds of carbon materials are investigated in this work. These …

Abstract Ima2 C 32 with sp 2+ sp 3 hybridized network is proposed in this work, and the
structural properties, electronic properties, absorption spectra, elastic properties, elastic …

In a previous work, we introduced a new family of carbon cages, called fullerynes. Besides,
we studied their stability by examining the vibrations of the infrared spectrum. But in this …

Recently, three-dimensional (3D) graphyne has been reported as a promising anode
nanomaterial for lithium-ion batteries (LIBs), while its structure remains unknown. In this …

Graphyne, a two-dimensional carbon allotrope being proven to possess amazing electronic
properties as graphene, have been successively proposed in theory and experiment. Here …