Theoretical and experimental insights into the surface chemistry of semiconductor quantum dots

Johannes Margraf, Andres Ruland, Vito Sgobba, Dirk Guldi, Tim Clark

    Research output: Contribution to journalArticlepeer-review

    Abstract

    We present a series of non-stoichiometric cadmium sulfide quantum-dot (QD) models. Using density functional theory (DFT) and semi-empirical molecular orbital (MO) calculations, we explore the ligand binding and exchange chemistry of these models. Their surface morphology allows for these processes to be rationalized on the atomic scale. This is corroborated by ultraviolet–visible (UV–vis), infrared (IR), and inductively coupled plasma–optical emission spectroscopy (ICP–OES).
    Original languageEnglish
    Pages (from-to)15450-15456
    JournalLangmuir
    Volume29
    Issue number49
    DOIs
    Publication statusPublished - 22 Nov 2013

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