The dynamical mean-field theory (DMFT) is employed to study the correlation-driven metal-insulator transition in the semi-infinite Hubbard model at half-filling and zero temperature. We consider the low-index surfaces of the three-dimensional simple-cubic lattice and systematically vary the model parameters at the very surface , the intra-and inter-layer surface hopping and the surface Coulomb ...

in this research, the interactions of hcn gas with pristine, ga-, n- and gan-doped of boron phosphide nanotube (bpnts) were investigated by using density function theory (dft). the structure, electrical and nqr parameters, quantum descriptors involving energy gap, global hardness, global softness, electrophilicity, electronic chemical potential and electronegativity were calculated. the adsorpt...

Metastable He*(21S,23S) atomic beams at thermal energies have been used more frequently as soft surface probes recently. Due to the He*J< surface (M) interactions there is a certain probability I' of He being deexcited in front of the surface. The deexcitation energies (E* = 20.6 and 19.8 eV respectively for He * 1 -2 S and -23S) that are released are sufficient to ionize electrons of surfaces....

Six-dimensional quantum dynamical calculations are reported for the dissociative chemisorption of (v=0, 1, j=0) H(2) on Cu(100), and for rovibrationally inelastic scattering of (v=1, j=1) H(2) from Cu(100). The dynamics results were obtained using a new potential-energy surface (PES5), which was based on density-functional calculations using a slab representation of the adsorbate-substrate syst...

S U M M A R Y The two-phase theory for compaction and damage proposed by Bercovici et al. (2001a, J. Geophys. Res.,106, 8887–8906) employs a nonequilibrium relation between interfacial surface energy, pressure and viscous deformation, thereby providing a model for damage (void generation and microcracking) and a continuum description of weakening, failure and shear localization. Here we examine...

Dissociative adsorption of molecular oxygen on the Al(111) surface exhibits mechanistic complexity that remains surprisingly poorly understood in terms of the underlying physics. Experiments clearly indicate substantial energy barriers and a mysteriously large number of adsorbed single oxygen atoms instead of pairs. Conventional first principles quantum mechanics (density functional theory) pre...

Direct D atom desorption, as well as associative desorption of D(2) molecules are observed in thermal desorption from D atoms chemisorbed on a C(0001) surface by combining laser induced T-jumps with resonance enhanced multiphoton ionization detection. Bleaching curves suggest that different classes of chemisorbed D atom clusters are present on the initial surface. The energy resolved atomic des...

I present two new methods for the calculation of surface properties. Firstly, a method of thermodynamic integration to calculate surface free energies. A strain is applied to a unit cell of the bulk material, that opens up a vacuum gap and creates two surfaces. A parameter s describes this process, from 5 = 0 (the bulk material) to s = si (large vacuum gap). The difference in free energy betwee...

In this study, the performance of fullerene (C20) and boron nitride cage (B12N12) as a sensing material for detection of proline was evaluated by density functional theory. For this purpose, the structures of proline, C20, B12N12 and the derived products from the proline adsorption on the surface of nanostructures were optimized geometrically. Then, IR and Frontier molecular orbital calculation...