The mechanism of 2,4,6-trinitrotoluene detection with amino acid-capped quantum dots: a density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (60) ◽  
pp. 48406-48412 ◽  
Author(s):  
Zhaoyang Lou ◽  
Yingqi Cui ◽  
Mingli Yang ◽  
Jun Chen
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Amino Acid ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Both a Meisenheimer complex and deprotonated TNT are formed when TNT meets amino acid-capped quantum dots.

The optical and electronic properties of graphene quantum dots with oxygen-containing groups: a density functional theory study

2017 ◽  
Vol 5 (24) ◽  
pp. 5984-5993 ◽  
Author(s):  
Jianguang Feng ◽  
Hongzhou Dong ◽  
Liyan Yu ◽  
Lifeng Dong
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Density Functional ◽  
Graphene Quantum Dots ◽  
Time Dependent ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Optical And Electronic Properties ◽  
Td Dft ◽  
Dependent Density

The effects of five types of oxygen-containing functional groups (–COOH, –COC–, –OH, –CHO, and –OCH3) on graphene quantum dots (GQDs) are investigated using time-dependent density functional theory (TD-DFT).

Toward Understanding Amino Acid Adsorption at Metallic Interfaces: A Density Functional Theory Study

2009 ◽  
Vol 1 (2) ◽  
pp. 388-392 ◽  
Author(s):  
Gongyi Hong ◽  
Hendrik Heinz ◽  
Rajesh R. Naik ◽  
Barry L. Farmer ◽  
Ruth Pachter
Keyword(s):  
Density Functional Theory ◽  
Amino Acid ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metallic Interfaces

scholarly journals Density functional theory study on the boron and phosphorus doping of germanium quantum dots

RSC Advances ◽  
2017 ◽  
Vol 7 (80) ◽  
pp. 50935-50941
Author(s):  
Zhenyi Ni ◽  
Hui Jia ◽  
Xiaodong Pi ◽  
Deren Yang
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Density Functional ◽  
Theoretical Work ◽  
Semiconductor Quantum Dots ◽  
Density Functional Theory Study ◽  
Phosphorus Doping ◽  
Functional Theory ◽  
Experimental Findings ◽  
Germanium Quantum Dots

Doping is a crucial way of tuning the properties of semiconductor quantum dots (QDs). The current theoretical work explained the experimental findings on the doping of germanium (Ge) QDs and predicted the properties of doped Ge QDs.

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