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).
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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- Abstracts: Validation of theoretical methods for the structure and energy of aluminum clusters. Analytic potential energy functions for aluminium clusters
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