α-Silicene as oxidation-resistant ultra-thin coating material

• Ali Kandemir,
• Fadil Iyikanat,
• Cihan Bacaksiz and
• Hasan Sahin

Beilstein J. Nanotechnol. 2017, 8, 1808–1814, doi:10.3762/bjnano.8.182

• . Binding energies of O/O2 on Ag(111) and silicene-coated Ag(111). Ag refers to the Ag(111) surface, Si/Ag refers to silicene-coated Ag. Acknowledgements The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial

Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene

• Fadil Iyikanat,
• Ali Kandemir,
• Cihan Bacaksiz and
• Hasan Sahin

Beilstein J. Nanotechnol. 2017, 8, 1742–1748, doi:10.3762/bjnano.8.175

• site, binding energy, distance from adsorbed Li atom to the surface of H atoms Δh, the amount of charge donated by the Li atom Δρ, and the energy barrier (relative to the binding site). Acknowledgements Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing

Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces

• David M. Benoit,
• Bruno Madebene,
• Inga Ulusoy,
• Luis Mancera,
• Yohann Scribano and
• Sergey Chulkov

Beilstein J. Nanotechnol. 2011, 2, 427–447, doi:10.3762/bjnano.2.48

• efficient computational tool. We also present results on the vibrational spectrum of hydrogen fluoride on pyrene, on the thiophene molecule in the gas phase, and on small neutral gold clusters. Keywords: computational scaling; grid computing; molecule–metal interactions; periodic density functional theory

• cluster, while the second approach enables PVSCF to take advantage of multiple clusters at remote locations through grid computing. Computational task farming The potential energy surface required for the direct-VSCF calculation is calculated on a grid of points. The atoms are displaced along the normal