Super‐hard hybrid ene‐C5, yne‐C6, and ene‐yne‐C7 allotropes from crystal engineering and first principles
At a Glance
Section titled “At a Glance”| Metadata | Details |
|---|---|
| Publication Date | 2023-09-21 |
| Journal | Zeitschrift für anorganische und allgemeine Chemie |
| Authors | Samir F. Matar |
| Institutions | Lebanese German University |
Abstract
Section titled “Abstract”Abstract Based on tetrahedral lonsdaleite‐like C 4 inserted with C(sp 2 ), C(sp 1 ) and both C(sp 2 )−C(sp 1 ) ultrahard hybrid allotropes ene‐C 5 , yne‐C 6 , and ene‐yne‐C 7 were generated and identified from quantum density functional theory DFT calculations of ground states. The crystal density and the cohesive energy were found to decrease along the series C 4 −C 5 −C 6 −C 7 from the larger openness of the structures due to C insertions; such feature led to decrease the hardness throughout the series. The novel hybrid allotropes were found stable mechanically (elastic constants and their combinations) and dynamically (phonons band structures). From the electronic band structures, the inserted carbons were found to add up rigidly to the diamond‐like bands of C 4 while being characterized by small band gap semi‐conductor to metallic‐like behavior. Modified diamonds such as the simple models herein considered exist (ex. nano‐diamond) and their investigations are of growing interest in materials sciences communities with applications as in electrochemistry.