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| First--principles Study of Structure of Ammonia Borane |
| LIU Chaoren, HU Qingmiao, WANG Ping |
| Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 |
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Cite this article:
LIU Chaoren HU Qingmiao WANG Ping. First--principles Study of Structure of Ammonia Borane. Chin J Mater Res, 2011, 25(1): 13-18.
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Abstract Two kinds of crystal structures (Pmn21 and P42cm) of (ammonia borane) are studied using first–principles plane wave pseudopotential method based on density functional theory in this paper. It was found that the Pmn21 structure is energetically more stable than the P42cm structure at 0 K. This agrees well with the experimental observation, that lower temperature phase is the Pmn21 structure whereas the room temperature phase is P42cm structure. The structure difference between Pmn21 and P42cm phases manifests itself mainly by the variation of intermolecular bond length whereas the intramolecular bond length remains almost unchanged. Electronic state of density was calculated to identify the bonding nature of ammonia borane. The XRD and FTIR patterns of the P42cm structure were calculated, results agree well with the experimental results of AB at room temperature.
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Received: 15 September 2010
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| Fund: Supported by National Key Basic Research and Development Program of China No.2010CB631305, and National Natural Science Foundation of China No.50801059. |
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