Journal Title
Title of Journal: J Mol Model
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Abbravation: Journal of Molecular Modeling
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Publisher
Springer Berlin Heidelberg
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Authors: Limin Chen Chunsheng Liu Henan Fang Qiyun Xie Chengkai Kong Guanghan Ji Ziyue Xiang
Publish Date: 2015/12/28
Volume: 22, Issue: 1, Pages: 19-
Abstract
A detailed study of the structural electronic and absorption properties of crystalline lserinelascorbic acid SAA in the pressure range of 0–300 GPa was performed by densityfunctional theory DFT calculations in this work Our results show that the compressible crystal of SAA is anisotropic Furthermore specific analysis of the variation tendencies of bond lengths and bond angles under different pressures show that the main structural transformations occur at pressures of 40 50 70 100 130 and 150 GPa accompanied by repeated formations and disconnections of covalent bonds between O2P1 and C2P2 as well as C3P1 and O1P2 and a newly formed fiveatom ring at 100 GPa In addition from 40 to 230 GPa complex hydrogen bond transformations occur in SAA under compression while from 240 to 300 GPa the curve of lattice constants bond lengths and bond angles of SAA barely changes suggesting structural stability after 230 GPa Then by analyzing the band gap and density of states of SAA it was found that the crystal undergoes a phase transformation from insulator to semiconductor at 150 GPa and it becomes more sensitive under compression In addition a relatively high optical activity with the pressure increases of SAA was seen from the absorption spectra and two obvious changes of absorption coefficients were also observed at 50 GPa and 130 GPa respectively indicating that structural transformations occur here
Keywords:
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