Calculations of the electronic structure of gold monolayers with linear defects based on Density Functional Theory (DFT). Study of monolayers of gold using a scanning tunneling microscopedoi:10.48788/DVUA/VQDIBEDataverseUA2025-05-211Romansky Anastas; Karbivskyy Volodymyr, 2025, "Calculations of the electronic structure of gold monolayers with linear defects based on Density Functional Theory (DFT). Study of monolayers of gold using a scanning tunneling microscope", https://doi.org/10.48788/DVUA/VQDIBE, DataverseUA, V1Calculations of the electronic structure of gold monolayers with linear defects based on Density Functional Theory (DFT). Study of monolayers of gold using a scanning tunneling microscopeDFT: Au monolayers with linear defectsAu ML with linear defectsdoi:10.48788/DVUA/VQDIBERomansky AnastasKarbivskyy VolodymyrKyiv Academic UniversitySPM&RS CentreSmolyak SvitlanaProf. V.L. KarbivskyyKurdyumov Institute for Metal Physics of the NAS of UkraineKurdyumov Institute for Metal PhysicsKyiv, UAWien2kAbinitDataverseUAKyiv Academic UniversitySvitlana Smolyak2022Svitlana Smolyak2022PhysicsElectronic structureDensity functional theoryMonolayersNanostructuresScanning tunnelling microscopyScanning tunnelling microscopyWithin the framework of the density functional theory, the features of the electronic structure of gold monolayers are investigated. Changes in the electronic states of slabs are investigated depending on the number of monolayers and the concentration of defects. The tendencies in the formation of the total density of electronic states curve during the transformation from a monolayer to a bulk sample for gold are of a similar character. Monolayer nanostructures of gold were studied experimentally on the silicon surfaces (111) and (110) by tunneling microscopy and spectroscopy using a high-vacuum tunneling spectrometer with atomic resolution JSPM-4610 (JEOL, Japan)2021-09-302021-12-01Atomic structure visualizationWien2k filesAbinit filesDOS plotsThe full-potential (L)APW + lo method was used within the Wien2k package for calculating the electronic structure of Au (111) films. We used slab calculation with distances between slabs ~ 20 Å, which should ensure that there is no interaction between them. One, two, and three monolayers of gold, which correspond to the A, AB, and ABC planes (111) of the fcc lattice, were calculated as well as bulk samples of gold. For the exchange-correlation part of the potential, we used the generalized gradient approximation (GGA) PBE as the most common GGA functional. Since the total energy of the unit cell turned out to be sensitive to the fineness of the partition of the reciprocal lattice, the integration over the Brillouin zone was performed on a relatively dense (in two directions) Monkhorst-Pack grid 12-12-1 centered at point (19 non-equivalent k-points) (Monkhorst and Pack 1976). A coarser grid 10-10-1 was used to relax the films. For all the films under study, when the wave functions were expanded in a Fourier series, the cut-off parameter Rkmax was 7. For all the films studied, the radius of the MT sphere was 1.058 Å. To calculate the relaxation of the atomic positions of the films, we used the initial coordinates of the atomic positions and the cell parameters of the corresponding metal. The density of electronic states (DOS) was calculated by the tetrahedron method (Blöchl et al. 1994). Visualizations of atomic structure were performed using VESTA (Momma and Izumi 2011). Studies of the nanorelief of gold surfaces were carried out using the tunneling microscope JSPM-4610 (Japan). Silicon plates of size 7 × 1 × 0.3 mm3 were used as a substrate. The deposition of metals on atomically clean silicon surfaces prepared by standard methods was carried out by thermal deposition. The evaporator is a spiral tungsten cuvette with a metal sample, which is located in the center of a metal cylinder with a 3-mm hole. The distance between the evaporator and the sample was about 7 cm. During deposition, a current of ~ 5.0 A was passed through the tungsten coil, which correspond to temperatures of 100° above the melting point of the metal. The deposition time was from fractions of a second to 1 min. The metal was deposited onto single-crystal surfaces without heating or cooling the sample. The vacuum in the working chamber was no worse than 10–8 Pa. All studies on a tunnel microscope were carried out in direct current mode.First principle calculations10.1007/s13204-021-01733-7V. L. Karbivskii, · A. A. Romansky, · L. I. Karbivska, · S. I. Shulyma. Electronic structure of monolayer Cu, Ag and Au structures. Applied Nanosciencehttps://www.abinit.org/http://susi.theochem.tuwien.ac.at/features/index.html00_xo_DOS – red_eVDOS (eV) for the sampe 01application/octet-stream00_xo_DOS – red_eV-01.txtDOS (eV) for the sampe 01text/plain00_xo_DOS – red_eV.txtDOS (eV) for the sampe 01text/plain00_xo_DOS – red_eV.xlsDOS (eV) for the sampe 01application/vnd.ms-excel01-1.pngAtomic structure: a - perfect Au ML, b - sample 01, c - sample 02, d - sample 03, e - sample 04,image/png111_01-01-00.inAbinit input file for the sampe 01text/plain111_01-01-00_x.outAbinit output file for the sampe 01application/octet-stream111_01-01-00_xo_DDBapplication/octet-stream111_01-01-00_xo_DENapplication/octet-stream111_01-01-00_xo_DOSDOS (Ha) for the sampe 01application/octet-stream111_01-01-00_xo_EIGeigenvalues file for the sampe 01application/octet-stream111_01-01-00_xo_WFKwavefunction application/octet-stream111_01-01.filesAbinit *.files fileapplication/octet-stream111_01-01.pngAtomic structure of the sample 01image/pngAtomic_structure_Au_ML.pngAtomic structure of monolayer gold structures on the (111) plane with different widths of the structural element (a-e) and total densities of states (f-j). The dashed line highlights the characteristic structural elements of the gold monolayers. The unit cell of an ideal monolayer of gold on the (111) plane is indicated in blue. Повні густини станів плівок золота (111) з дефектом у вигляді лінійного зсуву. Внесення в моношар Cu, Ag та Au лінійного зсуву супроводжується розщепленням піків кривої ПГС. Показано, що при зменшенні ширини структурного елемента від 9 до 3 атомів спостерігається майже монотонне зменшення протяжності валентної смуги. image/pngAu.psp8Pseudopotential application/octet-streamAu_nanostructures.bmpGold nanostructures on the Si (111) (a–e) and Si (110) (f) surfacesimage/bmpImg 14-34-54.tifGold nanostructures on the Siimage/tiffImg 14-38-58.tifGold nanostructures on the Siimage/tiffImg_26.bmpSTM images of the Gold nanostructures on the Siimage/bmpImg_44.bmpSTM images of the Gold nanostructures on the Siimage/bmpReadMe_Au_Calculation_STM.txttext file containing information related to the directory contenttext/plain