Structural and Electronic Properties of Gold Clusters

Abstract

We study the structure and energetics of AuN clusters by means of parameterfree density-functional calculations (N ≤ 8), jellium calculations (N ≤ 60), embeddedatom calculations (N ≤ 150), and parameterized density-functional calculations (N ≤ 40) in combination with different methods for determining the structure of the lowest total energy. By comparing the results from the different approaches, effects due to geometric packing and those due to the electronic orbitals can be identified. Different descriptors that highlight the results of the analysis are presented and used.

DFT global optimisation of gas-phase and MgO-supported sub-nanometre AuPd clusters

“…The best structures obtained for all studied free Au clusters in this size range show planar configurations, as previously reported. [35][36][37] Our results satisfactorily concur with those presented by previous theoretical studies on Au clusters up to 10 atoms [38][39][40] and by experimental research on Au cation clusters up to 7 atoms. 41 In addition, our results agree with the findings of Zhao and co-workers 42 concerning the planar structures of small Au clusters up to 6 atoms.…”

Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold

“…The relativistic parametrization set has been refined later on to achieve better representation of bulk properties through a new definition of the repulsive contribution [244]. The second set was derived by Dong and Springborg [214] in order to conduct extensive exploration of the potential energy surfaces of neutral gold clusters [245]. More recently, in the context of gold interaction with biomolecules, Fihey et al [246] derived a third set of parameters for gold ('auorg set', available at www.dftb.org).…”

Mechanistic Details and Conformational Behavior of Selective Peptide Linkage Facilitated by Aun Clusters

“…These have made peptide synthesis an automated process that meets the growing demand of synthetic peptides in various biological processes. [7,8] Recently, gold (Au) clusters have received a lot of attention for diverse purposes due to their facile synthesis, [9,10] electronic and optical properties, [11][12][13][14][15] ease of functionalization with desired ligands, and potential applications in health care. [16,17] The bio-compatibility of these clusters with biological molecules such as small peptides, amino acids, and nucleic acid have paved the way for their applications in catalysis, [18] biosensing, [19] bioimaging, [20] cancer therapy, and targeted drug and gene delivery.…”