Ca_n neutral clusters: a two-step G₀W₀ and DFT benchmark

• Sunila Bakhsh,
• Sameen Aslam,
• Muhammad Khalid,
• Muhammad Sohail,
• Sundas Zafar,
• Sumayya Abdul Wadood,
• Kareem Morsy and
• Muhammad Aamir Iqbal

Beilstein J. Nanotechnol. 2024, 15, 1010–1016, doi:10.3762/bjnano.15.82

• clusters occurs above the trimer cluster. Small calcium clusters (2–5) have been investigated using first-principles calculations incorporating the electron correlation effects [4][5][6][7]. In 3D cluster structures, it can be used in the manufacturing of coating materials, which is useful for high

• use of hybrid functionals generally improves accuracy for many systems, but it does not guarantee perfect results for all types of bonding or electron correlation effects. Overall, the accuracy of theoretically obtained structures is supported by the experimental data, which is lacking in this case

Adsorption and self-assembly of porphyrins on ultrathin CoO films on Ir(100)

• Feifei Xiang,
• Tobias Schmitt,
• Marco Raschmann and
• M. Alexander Schneider

Beilstein J. Nanotechnol. 2020, 11, 1516–1524, doi:10.3762/bjnano.11.134

• , it is also an anti-ferromagnet due to electron correlation effects and it shows catalytic activity [14][15][16][17]. As a thin film grown on Ir(100), the oxide is of extremely high quality [18][19][20] avoiding the complexity that arises from atomic-scale defects in bulk materials [5][6][7][8]. The

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

• between electron correlation, spin–orbital coupling and the on-site Coulomb repulsion [13]. The activation barriers to switch between the three non-ideal conformations have been calculated (free molecules in vacuum) by using the nudged elastic band (NEB) method [14][15] (Figure 2). The barriers between

• 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

Electronic structure, transport, and collective effects in molecular layered systems

• Torsten Hahn,
• Tim Ludwig,
• Carsten Timm and
• Jens Kortus

Beilstein J. Nanotechnol. 2017, 8, 2094–2105, doi:10.3762/bjnano.8.209

• describe the essential theoretical tools to obtain the parameters needed for the master equation from DFT results. Finally, an interacting molecular monolayer is considered within a master-equation approach. Keywords: electron correlation; electronic structure; quantum transport; spin transport

Large area scanning probe microscope in ultra-high vacuum demonstrated for electrostatic force measurements on high-voltage devices

• Urs Gysin,
• Thilo Glatzel,
• Thomas Schmölzer,
• Adolf Schöner,
• Sergey Reshanov,
• Holger Bartolf and
• Ernst Meyer

Beilstein J. Nanotechnol. 2015, 6, 2485–2497, doi:10.3762/bjnano.6.258

• and interfaces is given by T. Seyller [52]. The electronic structure of SiC surfaces suffers from a strong electron correlation induced by a Mott–Hubbard metal–insulator transition [53] due to a half-filled and hence metallic band arising from dangling bonds. More refined studies employed a 2D Hubbard

Effects of spin–orbit coupling and many-body correlations in STM transport through copper phthalocyanine

• Benjamin Siegert,
• Andrea Donarini and
• Milena Grifoni

Beilstein J. Nanotechnol. 2015, 6, 2452–2462, doi:10.3762/bjnano.6.254

• recent work [11], we have explicitly investigated long-range and short-range electron–electron correlation effects in CuPc and found a singlet–triplet splitting of the former anionic groundstate of about 18 meV, and thus a triplet as anionic ground state. In this work we add the SOI to our analysis. We

Graphene quantum interference photodetector

• Mahbub Alam and
• Paul L. Voss

Beilstein J. Nanotechnol. 2015, 6, 726–735, doi:10.3762/bjnano.6.74

• . The electron correlation function, Gn, and the hole correlation function, Gp, (equivalent to density matrices) are calculated from the Green’s function of the device and the scattering functions Σin and Σout as The scattering functions (Σin and Σout) describe the rate at which electrons are scattered