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Time-dependence density functional theory (TD-DFT) calculations well reproduce the linkage dependence of ICTT. This characteristic linkage dependence of ICTT in ZnO is attributed to the difference in the valence orbital of bridging atoms. The sulfur bridging atom with the larger 3p valence orbitals gives rise to strong electronic couplings between ZnO and adsorbates for ICTT, in contrast to very weak electronic couplings via the smaller 2p valence orbitals of the oxygen bridging atoms in the carboxylate linkage. Our research reveals th
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