54 research outputs found
Determining the composition of gold nanoparticles: a compilation of shapes, sizes, and calculations using geometric considerations
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Interplay of Bias-Driven Charging and the Vibrational Stark Effect in Molecular Junctions
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Molecular dynamics simulations on the effect of size and shape on the interactions between negative Au18(SR)14, Au102(SR)44 and Au144(SR)60 nanoparticles in physiological saline
No full textElectronic Structure and Optical Properties of the Thiolate-Protected Au 28
No full textThe recently reported crystal structure of the Au28(TBBT)20 cluster (TBBT: para-tert-butylbenzenethiolate) is analyzed with (Time-Dependent-) Density Functional Theory (TD-DFT). Bader charge analysis reveals a novel trimeric Au3(SR)4 binding motif. The cluster can be formulated as Au14(Au2(SR)3)4(Au3(SR)4)2. The electronic structure of the Au146+ core and the ligand-protected cluster were analyzed and their stability can be explained by formation of distorted eight-electron superatoms. Optical absorption and Circular Dichroism (CD) spectra were calculated and compared to the experiment. Assignment of handedness of the intrinsically chiral cluster is possible
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