引用本文格式: 陈晓,罗惠,李来才. L-半胱氨酸配位合成CdTe量子点的理论研究 [J]. 四川大学学报: 自然科学版, 2020, 57: 1116~1120.
 
L-半胱氨酸配位合成CdTe量子点的理论研究
Theoretical study on the synthesis of CdTe quantum dots by L-cysteine coordination
摘要点击 122  全文点击 87  投稿时间:2020-04-20  修订日期:2020-05-18
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DOI编号   
中文关键词   密度泛函理论  L-半胱氨酸  碲化铬量子点  表面吸附
英文关键词   Density functional theory  L-cysteine  CdTe QDs  Surface adsorption
基金项目   
作者单位E-mail
陈晓 四川文理学院化学化工学院  
罗惠 四川师范大学化学与材料科学学院  
李来才 四川师范大学化学与材料学院 lilcmail@163.com 
Author NameAffiliationE-mail
CHEN Xiao School of Chemistry and Chemical Engineering, Sichuan University of Arts and Science  
LUO Hui College of Chemistry and Material Science, Sichuan Normal University  
LI Lai-Cai College of Chemistry and Material Science, Sichuan Normal University lilcmail@163.com 
中文摘要
    本文利用密度泛函理论,研究了L-半胱氨酸及L-胱氨酸在CdTe上的吸附特征. 优化之后分别得到了四种稳定的吸附构型,计算了它们的吸附能、电荷密度、前沿分子轨道以及紫外可见吸收光谱等. 研究发现:L-半胱氨酸在CdTe上的吸附能较大、紫外可见光吸收较强,说明L-半胱氨酸在CdTe上的吸附较稳定,容易产生分子荧光,而L-半胱氨酸转化为L-胱氨酸之后,吸附稳定性降低、紫外可见光吸收强度减弱. 该研究为L-半胱氨酸配体合成的CdTe QDs荧光材料用于生物体内H2O2和葡萄糖的检测提供了理论支撑.
英文摘要
    In this paper, the adsorption characteristics of L-cysteine and L-cystine on CdTe was studied by using the density functional theory. Four stable adsorption configurations were optimized, and their adsorption energies, charge densities, frontier molecular orbits and UV-Vis spectra were calculated. It is found that, when the L-cysteine is adsorbed on CdTe, the adsorption energy is large and the absorption to UV-Vis light is strong, indicating that the adsorption of L-cysteine on CdTe is stable and easy to produce molecular fluorescence. After L-cysteine is converted into L-cystine, the adsorption stability is decreased and the absorption intensity to UV-Vis light is weakened. This study provides theoretical support for the application of L-cysteine mediated synthesis of CdTe QDs fluorescence material in the detection of H2O2 and glucose in biochemical analysis.

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