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Removing critical errors for DFT applications to transition-metal nanoclusters: Correct ground-state structures of Ru clusters

Article Abstract:

The structural and electronic properties of Ru clusters are examined and are crucial to the advancement of technology. Small, nonmetallic ruthenium (Ru(sub n)) clusters are reported to form unusual square and cubic ground-state structures within DFT by treating the exchange-correlation (XC) functional at the level of general-gradient-corrected approximation (GGA).

Density functionals, Density functional theory, Transition metal compounds

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Atomic arrangements inside Ru and Os nanoislands spontaneously deposited on Pt(111)

Article Abstract:

The atomic arrangements inside Ru and Os nanoislands spontaneously deposited on Pt(111) electrode surface are determined with electrochemical scanning tunneling microscopy. The structures of the Ru and Os nanodeposits are addressed in terms of removal and insertion of oxygen ions depending on electrode podtential.

Osmium, Scanning tunneling microscopy, Platinum compounds

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Electronic and molecular surface structure of Ru(tcterpy)(NCS)3 and Ru(dcbpy)2(NCS)2 adsorbed from solution onto nanastructured TiO2: Photoelectron spectroscopy study

Article Abstract:

A study on the electronic dyes Ru(tcterpy)(NCS)3 and Ru(dcbpy)2(NCS)2 absorbed from solution onto nanostructured TiO2 is studied. Ru(dcbpy)2(NCS)2 is investigated in its acid (N3) and in its 2-fold deprotonated form (N719) having tetrabutylammonium as counterions.

Analysis, Titanium dioxide, Photoelectron spectroscopy

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