THE EFFECT OF C-N CONFIGURATION IN CARBON DOTS IN THE NEAR-INFRARED ABSORPTION USING THE CALCULATION OF DENSITY FUNCTIONAL THEORY (DFT)

In this research, carbon dots (CDs) was modeled to analyze the optical properties of carbon dots in near-infrared (NIR) absorption using density functional theory (DFT) calculations. The calculations are based on the C-N configurations of the carbon dots structure (pyrrolic-N, pyridinic-N, and graph...

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Bibliographic Details
Main Author: PUTRI NURUL HIDAYAH (NIM: 20216029), LALE
Format: Theses
Language:Indonesia
Online Access:https://digilib.itb.ac.id/gdl/view/28546
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Institution: Institut Teknologi Bandung
Language: Indonesia
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Summary:In this research, carbon dots (CDs) was modeled to analyze the optical properties of carbon dots in near-infrared (NIR) absorption using density functional theory (DFT) calculations. The calculations are based on the C-N configurations of the carbon dots structure (pyrrolic-N, pyridinic-N, and graphitic-N). The carbon dots modeling assumptions are composed of several ratios of citric acid and urea. Calculations were performed with gaussian09 using B3LYP functional correction and base set 6-31 * G (d, p). Geometry optimization and oscillator strength were calculated to study absorbance of UV-Vis in the NIR region from various carbon dots model assumptions with different C-N configurations. The results show that modeling of carbon dots with pyrrolic-N configurations is capable of absorbing wavelengths in near-infrared areas, whereas for modeling carbon dots with pyridinic-N configurations cannot produce absorbance in the near-infrared wavelength range.