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

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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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
id id-itb.:28546
spelling id-itb.:285462018-08-07T09:16:42ZTHE EFFECT OF C-N CONFIGURATION IN CARBON DOTS IN THE NEAR-INFRARED ABSORPTION USING THE CALCULATION OF DENSITY FUNCTIONAL THEORY (DFT) PUTRI NURUL HIDAYAH (NIM: 20216029), LALE Indonesia Theses INSTITUT TEKNOLOGI BANDUNG https://digilib.itb.ac.id/gdl/view/28546 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. text
institution Institut Teknologi Bandung
building Institut Teknologi Bandung Library
continent Asia
country Indonesia
Indonesia
content_provider Institut Teknologi Bandung
collection Digital ITB
language Indonesia
description 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.
format Theses
author PUTRI NURUL HIDAYAH (NIM: 20216029), LALE
spellingShingle PUTRI NURUL HIDAYAH (NIM: 20216029), LALE
THE EFFECT OF C-N CONFIGURATION IN CARBON DOTS IN THE NEAR-INFRARED ABSORPTION USING THE CALCULATION OF DENSITY FUNCTIONAL THEORY (DFT)
author_facet PUTRI NURUL HIDAYAH (NIM: 20216029), LALE
author_sort PUTRI NURUL HIDAYAH (NIM: 20216029), LALE
title THE EFFECT OF C-N CONFIGURATION IN CARBON DOTS IN THE NEAR-INFRARED ABSORPTION USING THE CALCULATION OF DENSITY FUNCTIONAL THEORY (DFT)
title_short THE EFFECT OF C-N CONFIGURATION IN CARBON DOTS IN THE NEAR-INFRARED ABSORPTION USING THE CALCULATION OF DENSITY FUNCTIONAL THEORY (DFT)
title_full THE EFFECT OF C-N CONFIGURATION IN CARBON DOTS IN THE NEAR-INFRARED ABSORPTION USING THE CALCULATION OF DENSITY FUNCTIONAL THEORY (DFT)
title_fullStr THE EFFECT OF C-N CONFIGURATION IN CARBON DOTS IN THE NEAR-INFRARED ABSORPTION USING THE CALCULATION OF DENSITY FUNCTIONAL THEORY (DFT)
title_full_unstemmed THE EFFECT OF C-N CONFIGURATION IN CARBON DOTS IN THE NEAR-INFRARED ABSORPTION USING THE CALCULATION OF DENSITY FUNCTIONAL THEORY (DFT)
title_sort effect of c-n configuration in carbon dots in the near-infrared absorption using the calculation of density functional theory (dft)
url https://digilib.itb.ac.id/gdl/view/28546
_version_ 1821995103350161408

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