Chiral close-packing of achiral star-shaped molecules on solid surfaces

Article Abstract:

The chiral self-assembly of achiral star-shaped 2,5,8,11,14,17-hexa-tert-butylhexabenzo[bc,ef,hi,ki,no,qr]coronene molecules upon adsorption on the Cu(110) surface are studied from the interplay of scanning tunneling microscopy and theoretical calculations. The results have shown that out of the four possible chiral expressions, only two are found to exist due to the effect of van der Waals (vdW) interactions.

Science & research, Research, Chirality, Copper compounds, Chemical properties

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The adsorption structure of NO and Pd(111) at high pressure studied by STM and DFT

Article Abstract:

The adsorption structure of NO on Pd(111) at pressures of up to 720 Torr is studied, using a combination of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. DFT calculations confirm that the (2 x 2)-3NO structure is indeed the most stable adsorption structure at high pressures.

Denmark, Nitrogen Oxide Gases, Nitrogen oxides, Nitrogen oxide

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Solubility of hydrogen in PdAg and PdAu binary alloys using density functional theory

Article Abstract:

A study is conducted using density functional theory (DFT) to find possible conditions where the solubility of hydrogen (H) is significantly higher than that of pure palladium (Pd). It is found that DFT overpredicts the lattice constant for PdAg and PdAu alloys over the experimental results by about 2-3%.

Hydrogen, Electric properties

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