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000001052 084__ $$2WoS$$aMultidisciplinary Sciences
000001052 1001_ $$0P:(DE-HGF)0$$aWalter, M.$$b0
000001052 245__ $$aA unified view of ligand-protected gold clusters as superatom complexes
000001052 260__ $$aWashington, DC$$bAcademy$$c2008
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000001052 440_0 $$05100$$aProceedings of the National Academy of Sciences of the United States of America$$v105$$x0027-8424
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000001052 520__ $$aSynthesis, characterization, and functionalization of self-assembled, ligand-stabilized gold nanoparticles are long-standing issues in the chemistry of nanomaterials. Factors driving the thermodynamic stability of well documented discrete sizes are largely unknown. Herein, we provide a unified view of principles that underlie the stability of particles protected by thiolate (SR) or phosphine and halide (PR(3), X) ligands. The picture has emerged from analysis of large-scale density functional theory calculations of structurally characterized compounds, namely Au(102)(SR)(44), Au(39)(PR(3))(14)X(6)(-), Au(11)(PR(3))(7)X(3), and Au(13)(PR(3))(10)X(2)(3+), where X is either a halogen or a thiolate. Attributable to a compact, symmetric core and complete steric protection, each compound has a filled spherical electronic shell and a major energy gap to unoccupied states. Consequently, the exceptional stability is best described by a "noble-gas superatom" analogy. The explanatory power of this concept is shown by its application to many monomeric and oligomeric compounds of precisely known composition and structure, and its predictive power is indicated through suggestions offered for a series of anomalously stable cluster compositions which are still awaiting a precise structure determination.
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000001052 65320 $$2Author$$adensity functional theory
000001052 65320 $$2Author$$amonolayer-protected cluster
000001052 7001_ $$0P:(DE-Juel1)VDB6340$$aAkola, J.$$b1$$uFZJ
000001052 7001_ $$0P:(DE-HGF)0$$aLopez-Acevedo, O.$$b2
000001052 7001_ $$0P:(DE-HGF)0$$aJadzinsky, P.D.$$b3
000001052 7001_ $$0P:(DE-HGF)0$$aCalero, G.$$b4
000001052 7001_ $$0P:(DE-HGF)0$$aAckerson, C.J.$$b5
000001052 7001_ $$0P:(DE-HGF)0$$aWhetten, R.L.$$b6
000001052 7001_ $$0P:(DE-HGF)0$$aGrönbeck, H.$$b7
000001052 7001_ $$0P:(DE-HGF)0$$aHäkkinen, H.$$b8
000001052 773__ $$0PERI:(DE-600)1461794-8$$a10.1073/pnas.0801001105$$gVol. 105, p. 9157 - 9162$$p9157 - 9162$$q105<9157 - 9162$$tProceedings of the National Academy of Sciences of the United States of America$$v105$$x0027-8424$$y2008
000001052 8567_ $$2Pubmed Central$$uhttp://www.ncbi.nlm.nih.gov/pmc/articles/PMC2442568
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