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Published on: July 27, 2018
Interface morphology and DFT computation of L-valinium fumarate
Xiaojing Liu1, Xijin Xu1, Changwen Zhang1
1School of Physics and Technology, University of Jinan, Jinan 250022, Shandong Province, PR China.
Abstract:
Based on crystal surface observation from AFM, the growth mechanism of L-valinium fumarate (LVF) crystal is in agreement with continuous growth mode. It is suggested that the microcrystals and pits may lead to the formation of inclusion macrodefects during growth. In addition, quantum chemical computations based on density functional theory (DFT) have been performed on LVF. The optimized molecular geometry, natural bond orbital analysis, Mulliken's net charges and frontier molecular orbital analysis have been calculated. The linear polarizability and first hyperpolarizability have also been computed.
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