抄録
First-principles calculations were performed for a complex hydride YMn 2 H6 to investigate its electronic structure and thermodynamic stability. The results indicated that an Y atom and one of two Mn atoms were ionized as Y3+ and Mn2+, respectively, and another Mn atom bound covalently to H atoms to form a [MnH6] 5- complex anion. Based on the enthalpy change of -65 kJ/mol estimated from the calculation, we experimentally verified a possible low-pressure synthesis of YMn2 H6 from a metal hydride YMn2 H4.5. X-ray diffractometry confirmed the formation of YMn2 H6 after hydrogenation below 5 MPa, much lower than the previously reported value of 170 MPa.
本文言語 | 英語 |
---|---|
論文番号 | 221908 |
ジャーナル | Applied Physics Letters |
巻 | 98 |
号 | 22 |
DOI | |
出版ステータス | 出版済み - 5月 30 2011 |
!!!All Science Journal Classification (ASJC) codes
- 物理学および天文学(その他)