Structural and electronic properties of SnO₂ doped with non-metal elements

• Jianyuan Yu,
• Yingeng Wang,
• Yan Huang,
• Xiuwen Wang,
• Jing Guo,
• Jingkai Yang and
• Hongli Zhao

Beilstein J. Nanotechnol. 2020, 11, 1321–1328, doi:10.3762/bjnano.11.116

• valence band and narrower bandgap. The changes of bandgap and energy band cannot affect the electronic structure analysis of SnO2 crystals. The bandgap value can be modified by the complex variable function method (DFT + U) [20] to obtain a more accurate bandgap value. Although there are still some issues

The effect of translation on the binding energy for transition-metal porphyrines adsorbed on Ag(111) surface

• Luiza Buimaga-Iarinca and
• Cristian Morari

Beilstein J. Nanotechnol. 2019, 10, 706–717, doi:10.3762/bjnano.10.70

• molecule–surface charge transfer, analyzed for different geometric configurations allows us to propose qualitative models, relevant for the understanding of the self-assembly processes and related phenomena. Keywords: Ag(111) surface; DFT+U; metal porphyrine; van der Waals; Introduction Metalloporphyrins

• including the van der Waals effect [51], rather than on the Grimme corrections. In order to catch the effect of strong electronic correlation specific to localized orbitals (such as 3d orbitals of transition metals in TMPPs) we included DFT+U corrections in our calculations. Our aim is to describe the

• widely employed methods to correct SIE in xc classical-approximate functionals is the well-known DFT+U approach [60] (see Supporting Information File 1 for details). We applied the DFT+U corrections to the 3d orbital of the TM atom in all TMPP systems. For J we used the value of 0.2 eV (corresponding to

Adsorption of iron tetraphenylporphyrin on (111) surfaces of coinage metals: a density functional theory study

• Hao Tang,
• Nathalie Tarrat,
• Véronique Langlais and
• Yongfeng Wang

Beilstein J. Nanotechnol. 2017, 8, 2484–2491, doi:10.3762/bjnano.8.248

• potential (including dipole interaction correction) are not noticeable. DFT + U method as proposed by Dudarev [39] was used to take into account the on-site d-electron correlation of the central Fe atom. For this purpose, the Coulomb repulsion parameter U was set to 4 eV and the exchange parameter J was set

Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles

• Danny E. P. Vanpoucke,
• Jan W. Jaeken,
• Stijn De Baerdemacker,
• Kurt Lejaeghere and
• Veronique Van Speybroeck

Beilstein J. Nanotechnol. 2014, 5, 1738–1748, doi:10.3762/bjnano.5.184

• factor of two larger. Also, Wang et al. [41] showed that the choice of the Hubbard U, in DFT+U calculations, significantly modifies the coupling constants.); (3) finite size effects (the calculated systems represent perfect infinite-size systems, while it was shown, for example, for vanadyl acetate