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- W3140168239 abstract "Two kinds of crystal structures(Pmn2_1 and P4_2cm) 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 Pmn2_1 structure is energetically more stable than the P4_2cm structure at 0 K. This agrees well with the experimental observation,that lower temperature phase is the Pmn2_1 structure whereas the room temperature phase is P4_2cm structure.The structure difference between Pmn2_1 and P4_2cm 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 P4_2cm structure were calculated,results agree well with the experimental results of AB at room temperature." @default.
- W3140168239 created "2021-04-13" @default.
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- W3140168239 date "2011-01-01" @default.
- W3140168239 modified "2023-09-27" @default.
- W3140168239 title "First-principles Study of Structure of Ammonia Borane" @default.
- W3140168239 hasPublicationYear "2011" @default.
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