Search results for "atomit"
showing 8 items of 18 documents
Many-particle approach to lead-molecule interactions and to the image-charge effect
2011
De-excitation of the strongly coupled band in 177Au and implications for core intruder configurations in the light Hg isotopes
2017
International audience; Excited states in the proton-unbound nuclide $^{177}$Au were populated in the $^92}$Mo($^{88}$Sr, p2n) reaction and identified using the Jurogam-II and GREAT spectrometers in conjunction with the RITU gas-filled separator at the University of Jyväskylä Accelerator Laboratory. A strongly coupled band and its decay path to the 11/2−α-decaying isomer have been identified using recoil-decay tagging. Comparisons with cranked Hartree-Fock-Bogoliubov (HFB) calculations based on Skyrme energy functionals suggest that the band has a prolate deformation and is based upon coupling the odd 1h11/2 proton hole to the excited 02+ configuration in the $^{178}$Hg core. Although these…
Orientation Adaptive Minimal Learning Machine for Directions of Atomic Forces
2021
Machine learning (ML) force fields are one of the most common applications of ML in nanoscience. However, commonly these methods are trained on potential energies of atomic systems and force vectors are omitted. Here we present a ML framework, which tackles the greatest difficulty on using forces in ML: accurate prediction of force direction. We use the idea of Minimal Learning Machine to device a method which can adapt to the orientation of an atomic environment to estimate the directions of force vectors. The method was tested with linear alkane molecules. peerReviewed
Tribological properties of thin films made by atomic layer deposition sliding against silicon
2018
Interfacial phenomena, such as adhesion, friction, and wear, can dominate the performance and reliability of microelectromechanical (MEMS) devices. Here, thin films made by atomic layer deposition (ALD) were tested for their tribological properties. Tribological tests were carried out with silicon counterpart sliding against ALD thin films in order to simulate the contacts occurring in the MEMS devices. The counterpart was sliding in a linear reciprocating motion against the ALD films with the total sliding distances of 5 and 20 m. Al2O3 and TiO2 coatings with different deposition temperatures were investigated in addition to Al2O3-TiO2-nanolaminate, TiN, NbN, TiAlCN, a-C:H [diamondlike car…
Alkynyl‐Protected Chiral Bimetallic Ag22Cu7 Superatom with Multiple Chirality Origins
2023
Understanding the origin of chirality in the nanostructured materials is essential for chiroptical and catalytic applications. Here we report a chiral AgCu superatomic cluster, [Ag22Cu7(C≡CR)16(PPh3)5Cl6](PPh4), Ag22Cu7, protected by an achiral alkynyl ligand (HC≡CR: 3,5-bis(trifluoromethyl)phenylacetylene). Its crystal structure comprises a rare interpenetrating biicosahedral Ag17Cu2 core, which is stabilized by four different types of motifs: one Cu(C≡CR)2, four -C≡CR, two chlorides and one helical Ag5Cu4(C≡CR)10(PPh3)5Cl4. Structural analysis reveals that Ag22Cu7 exhibits multiple chirality origins, including the metal core, the metal-ligand interface and the ligand layer. Furthermore, t…
Intramolecular Hydrogen Bond, Hirshfeld Analysis, AIM; DFT Studies of Pyran-2,4-dione Derivatives
2021
Intra and intermolecular interactions found in the developed crystals of the synthesized py-ron-2,4-dione derivatives play crucial rules in the molecular conformations and crystal stabili-ties, respectively. In this regard, Hirshfeld calculations were used to quantitatively analyze the different intermolecular interactions in the crystal structures of some functionalized py-ran-2,4-dione derivatives. The X-ray structure of pyran-2,4-dione derivative namely (3E,3′E)-3,3′-((ethane-1,2-diylbis(azanediyl))bis(phenylmethanylylidene))bis(6-phenyl-2H-pyran-2,4(3H)-dione) was determined. It crystallized in the monoclinic crystal system and C2/c space group with unit cell parameters: a = 14.0869(4) …
On the adsorption and reactivity of element 114, flerovium
2022
Flerovium (Fl, element 114) is the heaviest element chemically studied so far. To date, its interaction with gold was investigated in two gas-solid chromatography experiments, which reported two different types of interaction, however, each based on the level of a few registered atoms only. Whereas noble-gas-like properties were suggested from the first experiment, the second one pointed at a volatile-metal-like character. Here, we present further experimental data on adsorption studies of Fl on silicon oxide and gold surfaces, accounting for the inhomogeneous nature of the surface, as it was used in the experiment and analyzed as part of the reported studies. We confirm that Fl is highly v…