[PDF] Top 20 First Principles Study of Molecule/Al Interfaces

... For the parallel adsorption, however, we examine only one adsorption site for simplicity. Figure 1(b) shows the config- uration, where the molecular axis is parallel to the h001i direction of the Al(110) surface ... See full document

... energy, we apply them to calculate bond dissociation energies of other 14 common high explosive molecules ranging from highly sensitive (e.g. HNB) to insensitive ones (e.g. TATB). The first six high explosive molecules ... See full document

... In general in DFT, one expects the Kohn-Sham HOMO energy to correspond to the system vertical IP. 26 This condi- tion however is not satisfied by approximated exchange and correlation functionals because of the ... See full document

... Methane is the simplest of all the saturated hydrocarbon compounds. It is tetrahedral molecule with C-H bond 1.09 Å and H-C-H bond angle 109.5 o in phase without orientational ordering. In spite of the simplicity ... See full document

... volume). After relaxation, in some cases we observed a vacancy annihilation (self-healing). This could either lead to a full disappearance of gap states or to their dislocation towards the band edges. We have also ... See full document

... To study properties of the fullerenes (nanotubes) the supercell geometry was taken to be a cubic (tetragonal) cell with sufficiently large lattice constant (constants) to avoid interactions between periodic ... See full document

... eight Al atomic layers for the Al-terminated (stoichiometric) case or six Al atomic layers for the O-terminated case, and the Ni(111) slab contains five atomic layers for the O-site and H-site models ... See full document

... both interfaces (at pH ...spectroscopy study, 81 ± 5 % of the L-lysine molecules adsorbed to an amorphous sil- ica surface were in the cationic state, with the remaining 19 ± 5 % in the zwitterionic state ... See full document

... been the subject of extensive investigation, because of the unusual combination of their magnetic, electronic and transport properties[4,5].Their use in technological applications is also diverse, including optical wave ... See full document

... tends to preferably take the substitution of Mn, due to its similarities with Mn. For Al ion, though it is far smaller than Mn ion, theoretical investigation shows that it dose not show a preference for the Li ... See full document

... metal/6H-SiC{0001} interfaces have been calculated by the first-principles projector augment-wave (PAW) method in order to examine the dependence on metal species as well as surface termination of ...(000-1) ... See full document

... investigated in the previous study 12) and their electronic band structures also resemble each other. Since differences of dispersion, degeneracy and splitting in most individual bands are quite small, it is ... See full document

... et al [80] , one can now study model Hamiltonians and learn how nuclear motion near metal surfaces will be effected by electron-electron correlation, either with or with- out a current through the ... See full document

... image in Figure 4.1a. We therefore adopt reconstructed Si(111)-7×7 in dimmer-adatom-stacking-fault (DAS) model as the substrate. (Figure 4.2) The Si(111)-7×7 reconstruction was one of the most complicated structures in ... See full document

... the structural and electronic properties within the LSDA + U method. 25 In the LSDA+ U framework the strong Cou- lomb repulsion between localized d states is treated by add- ing a Hubbard-like term to the effective ... See full document

... The exact configurations and properties, as well as the applications of these 2D boron sheets, have attracted tre- mendous attentions [19, 22, 24, 25]. It was reported that the buckled triangular borophene is a highly ... See full document

... system. First, there should be a input file for the calculation target, then, the number of element specie, name of the element Cr, Ag, Zn, Al, the atom numbers in one formula, the number of formula, a ... See full document

... More information including the helical texture of Dirac cone and Berry’s phase are indeed associated with the detailed wave functions. In this work, we instead calculate the two orbitals at the Dirac point as shown in ... See full document

... [5] Y Dou; R G Egdell; D S Law; et al. J. Phys.:Condens.Mater.,1998, 10: 8447. [6] V V Sobolev; D O Mordas; V V Sobolev. J. Appl. Spectrosc., 2003, 70: 317. [7] T Makino; Y Segawa; M Kawasaki; et al. Appl. ... See full document

... the first-principles simulation of the optimized interfaces model of SiCp/Al composites was carried out, and the interfacial bonding energy of SiC-Al, SiC-SiO 2 -Al and ... See full document