Key Laboratory of Special Functional Materials, Henan University, Kaifeng 475001, China;
Key Laboratory of Special Functional Materials, Henan University, Kaifeng 475001, China;
Key Laboratory of Special Functional Materials, Henan University, Kaifeng 475001, China;
Key Laboratory of Special Functional Materials, Henan University, Kaifeng 475001, China;
Key Laboratory of Special Functional Materials, Henan University, Kaifeng 475001, China;
Key Laboratory of Special Functional Materials, Henan University, Kaifeng 475001, China;
Key Laboratory of Special Functional Materials, Henan University, Kaifeng 475001, China;
GGA; DMol3; energy gap; binding energy;