Effect of Doped Transition Metal Atoms on Structure and Nonlinear Optical Properties of Decaborane
作者： Motahareh Noormohammad Beigi , Hamid Reza Shamlouei , Masoome Omidi , Esmat Jalalvandi
DOI: 10.1007/S11664-017-5654-Y
关键词: Scandium 、 Inorganic chemistry 、 Titanium 、 Physical chemistry 、 Transition metal 、 Density functional theory 、 Vanadium 、 Hyperpolarizability 、 Decaborane 、 Doping 、 Chemistry
摘要: In this study, electrical and nonlinear optical properties of decaborane (B10H14) were investigated using the density functional theory method when transition metal atoms (scandium, titanium vanadium) doped on structure. Hydrogen boron in B10H14 substituted by metals. This doping process resulted a drastic reduction energy gap decaborane. First, hyperpolarizability (β 0) dramatically increased presence (Ti) place hydrogen atoms. The highest value β 0 (≈ 98,387.90 a.u.) was obtained for B10TiH13 (in S3 position) calculated to be 1700 times larger than (≈57.82 a.u.). Therefore, Ti-doped systems showed significantly non-linear (NLO) response other studied metals, suggesting that its system might useful as promising NLO material.
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