Abstract Since penta-graphene (PG), a two-dimensional (2D) carbon allotrope exclusively
composed of five-membered rings, was proposed in 2015, a great deal of effort has been …

In a classic of scholarship,“On the Shoulders of Giants,”[1] Robert K. Merton, a great
sociologist of science, traces the involuted history of a remark by Isaac Newton,“If I have …

A 2D metastable carbon allotrope, penta-graphene, composed entirely of carbon pentagons
and resembling the Cairo pentagonal tiling, is proposed. State-of-the-art theoretical …

Elastic stability criteria are widely employed to prove the being of the lattice. Sin'ko and
Smirnov have reported the applicable criteria under isotropic pressure and given the …

We identify by ab initio calculations a novel topological semimetal carbon phase in all-sp 2
bonding networks with a 16-atom body-centered orthorhombic unit cell, termed bco-C 16 …

The homogeneous crystallization of water at low temperature is believed to occur through
the direct nucleation of cubic (Ic) and hexagonal (Ih) ices. Here, we provide evidence from …

We reported a developed methodology to design superhard materials for given chemical
systems under external conditions (here, pressure). The new approach is based on the …

The energy landscape of carbon is exceedingly complex, hosting diverse and important
metastable phases, including diamond, fullerenes, nanotubes, and graphene. Searching for …

Crystal structure prediction at high pressures unbiased by any prior known structure
information has recently become a topic of considerable interest. We here present a short …

Elemental silicon has a large impact on the economy of the modern world and is of
fundamental importance in the technological field, particularly in solar cell industry. The …