title: Interface morphology and DFT computation of L-valinium fumarate.
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.
authors.affiliation: School of Physics and Technology, University of Jinan, Jinan 250022, Shandong Province, PR China. Electronic address: lxj@mail.sdu.edu.cn.
authors.forename: Xiaojing
authors.initials: X
authors.lastname: Liu
authors.affiliation: School of Physics and Technology, University of Jinan, Jinan 250022, Shandong Province, PR China.
authors.forename: Xijin
authors.initials: X
authors.lastname: Xu
authors.affiliation: School of Physics and Technology, University of Jinan, Jinan 250022, Shandong Province, PR China.
authors.forename: Changwen
authors.initials: C
authors.lastname: Zhang
mesh_terms: D004560:Electricity; D004583:Electrons; D005650:Fumarates / Q000737:chemistry*; D018625:Microscopy, Atomic Force; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D014633:Valine / Q000737:chemistry*
chemical_list: D005650:Fumarates; D014633:Valine
keywords: Atomic force microscopy; Density functional theory; Hyperpolarizability; l-Valinium fumarate