L-半胱氨酸配位合成CdTe量子点的理论研究  

The oretical study on the synthesis of CdTe quantum dots by L-cysteine coordination

作　　者：陈晓 罗惠 李来才[2] CHEN Xiao;LUO Hui;LI Lai-Cai(School of Chemistry and Chemical Engineering, Sichuan University of Arts and Science, Dazhou 635000, China;College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China)

机构地区：[1]四川文理学院化学化工学院,达州635000 [2]四川师范大学化学与材料科学学院,成都610066

出　　处：《四川大学学报（自然科学版）》2020年第6期1116-1120,共5页Journal of Sichuan University(Natural Science Edition)

基　　金：四川文理学院科研项目(2019PT011Y)。

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.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.

关 键 词：密度泛函理论 L-半胱氨酸 碲化铬量子点 表面吸附 

分 类 号：O623.8[理学—有机化学]