Details

Autor(en) / Beteiligte

• Xu, Yanheng
• Hu, Menglei
• Wang, Ziao
• Liang, Jiechun
• Li, Jiagen
• Zhu, Xi
• Wang, Min

Titel

A New Metallic Porous Carbon Phase tP‐C12 with an sp 2 ‐sp 3 Bonding Network: A First‐Principle Calculation

Ist Teil von

• ChemistrySelect (Weinheim), 2018-07, Vol.3 (28), p.8402-8406

Erscheinungsjahr

2018

Quelle

Wiley Online Library - AutoHoldings Journals

Beschreibungen/Notizen

• Abstract A new carbon porous allotrope is investigated by the first principle calculations. The allotrope consists of 12 atoms in a tetragonal cell and displays a symmetry (termed as tP−C12 carbon) with a mass density of 2.18 g/cm 3 . Its phonon dispersion possessing no imaginary frequency indicates that tP−C12 is dynamically stable. Furthermore, its elastic constants also demonstrate the mechanical stability. Its bulk modulus is 181 GPa. The electronic band structure reveals that it is a metallic phase. X‐ray diffraction patterns and Raman spectra are also theoretically calculated to provide more characterizations for future experimental observations. Due to its porous and metallic properties, this new carbon allotrope may possess hydrogen storage and catalysis application.