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First-Principles Calculations with Six Structures of Alkaline Earth Metal Cyanide A(CN)2 (A = Be, Mg, Ca, Sr, and Ba): Structural, Electrical, and Phonon Properties.
| Content Provider | Europe PMC |
|---|---|
| Author | Leong, Pak Kin Sekine, Toshimori Tam, Kuan Vai Tam, Sok I. Tang, Chi Pui |
| Copyright Year | 2023 |
| Abstract | This work examines six structures (P4̅3m, P42nm, R3m, P21/c, R3̅m, and C2/m) of alkalineearth metal cyanide A(CN)2 (A = Be, Mg, Ca, Sr, and Ba)using first-principles calculations.The symmetries of P4̅3m, P42nm, and R3m reflect a variation of Pn3̅m, previously reported as occurring on Be(CN)2 and Mg(CN)2 in X-ray diffraction studies, while the symmetriesof P21/c, R3̅m, and C2/m were selected from the P3̅m1 symmetry found using Mg(OH)2 as the initial structures,with −OH being replaced by −CN. The band structure,density of states, and phonon properties of all A(CN)2 structureswere then investigated using density functional theory (DFT), witha generalized gradient approximation (GGA) applied for the exchangeand correlation energy values. The simulation results for the phononspectra indicate that the stable structures are Be(CN)2 (P4̅3m, P42nm, and C2/m), Mg(CN)2 (P4̅3m, P42nm, and C2/m), Ca(CN)2 (P21/c), Sr(CN)2 (P21/c and R3̅m), and Ba(CN)2 (R3̅m) at 0 GPa. For the effects of high pressure, Ca(CN)2 and Sr(CN)2 were thus found to be stable as C2/m at pressures above 10 and 3 GPa, respectively,while Ca(CN)2 is as stable as R3̅m above 15 GPa. In the calculated band structures, all ofthe compounds with the C2/m structuredemonstrated good conductivity, while the other structures have aband gap range of 2.83–6.33 eV. |
| Journal | ACS Omega |
| Volume Number | 8 |
| PubMed Central reference number | PMC9878677 |
| Issue Number | 3 |
| PubMed reference number | 36713722 |
| e-ISSN | 24701343 |
| DOI | 10.1021/acsomega.2c05667 |
| Language | English |
| Publisher | American Chemical Society |
| Publisher Date | 2023-01-11 |
| Access Restriction | Open |
| Rights License | Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/). © 2023 The Authors. Published by American Chemical Society |
| Content Type | Text |
| Resource Type | Article |
| Subject | Chemistry Chemical Engineering |
