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碳化硅量子点表面物化特性的计算模拟
作者:朱彦敏1 宋月鹏1 2 孙亚楠3 韩志高1 高东升2 刘自平1 孙丰飞1 
单位:1. 山东农业大学机械与电子工程学院 山东省园艺机械与装备重点实验室 山东 泰安 271018  2. 山东农业大学园艺科学与工程学院 山东 泰安 271018 3. 山东交通职业学院中职学院 山东 潍坊 261206 
关键词:碳化硅量子点 X射线粉末衍射 晶体结构 化学吸附 
分类号:O482;O614
出版年,卷(期):页码:2016,44(5):1-7
DOI:10.14062/j.issn.0454-5648.2016.05.17
摘要:

 采用化学腐蚀法制备碳化硅(SiC)量子点荧光材料,对其进行Fourier变换红外线光谱(FTIR)分析及X射线粉末衍射结构解析,研究了SiC量子点的晶体结构,而后基于密度泛函理论的CASTEP平面波模守恒赝势对SiC量子点表面不同功能团的吸附机制进行计算模拟,结果表明,SiC量子点属于面心立方晶系,修正后的点阵参数为:a=b=c=0.434 8 nm,α=β=γ=90°,空间群为F-43m,晶型为3C-SiC,每单胞含化学式Z=4;Rietveld精修的2个主要可靠因子分别为:Rp=10.82%,Rwp=14.72%;-COOH、-OH功能团能够在SiC量子点表面形成稳定的化学键结合,键能分别为2.65、5.09 eV,并对吸附后构型的态密度、电子密度分布及其成键机理进行了分析探讨。

 
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 Silicon carbide quantum dots (SiC-QDs) fluorescent materials were prepared via simple chemical etching method. According to the X- ray powder diffraction data and results of Fourier transform infrared spectroscopy (FTIR), the crystal structure and physico-chemical characteristics on the surface of SiC-QDs has been investigated. Based on the CASTEP plane wave model with the density functional theory and the conservation of the pseudo potential, the adsorption mechanism of different SiC surface functional groups were simulated. The results were listed as following: Face-centered cubic crystal system (FCC) of SiC-QDs, the final modified unit-cell parameters were: a=b=c=0.434 8 nm, α=β=γ=90°, F-43m of space group, 3C-SiC of crystal type, every single cell contained chemical formula Z=4, for -COOH, -OH functional groups, the reliable factors of Rietveld refinement were 10.82% and 14.72%, which can result to form a stable chemical bonds on the surface of the SiC-QDs with bond energy of 2.65, 5.09 eV, respectively. The density of States, the electron density distribution and the bonding mechanism of the configuration after adsorption were also analyzed, inspiring the study of SiC-QDs fluorescence labeling mechanism.

 
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基金项目:
山东省科技发展计划项目(2014GGX102012);山东省博士后创新基金(201203101);中国博士后科学基金(2013M53163)项目。
作者简介:
朱彦敏(1987—),女,硕士研究生。
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