The electronic properties and the function of hybrid inorganic-organic systems (HIOS) are intimately linked to their interface geometry. Here we show that the inclusion of the many-body collective response of the substrate electrons inside the inorganic bulk enables us to reliably predict the HIOS geometries and energies. This is achieved by the combination of dispersion-corrected density-functional theory (the DFT+ van der Waals approach) [Phys. Rev. Lett. 102, 073005 (2009)], with the Lifshitz-Zaremba-Kohn theory for the nonlocal Coulomb screening within the bulk. Our method yields geometries in remarkable agreement (≈0.1 Å) with normal incidence x-ray standing wave measurements for the 3, 4, 9, 10-perylene-tetracarboxylic acid dianhydride (C(24)O(6)H(8), PTCDA) molecule on Cu(111), Ag(111), and Au(111) surfaces. Similarly accurate results are obtained for xenon and benzene adsorbed on metal surfaces.

Optoelectronic applications require materials both responsive to objective photons and able to transfer carriers, so new two-dimensional (2D) semiconductors with appropriate band gaps and high mobilities are highly desired. A broad range of band gaps and high mobilities of a 2D semiconductor family, composed of monolayer of Group 15 elements (phosphorene, arsenene, antimonene, bismuthene) is presented. The calculated binding energies and phonon band dispersions of 2D Group 15 allotropes exhibit thermodynamic stability. The energy band gaps of 2D semiconducting Group 15 monolayers cover a wide range from 0.36 to 2.62 eV, which are crucial for broadband photoresponse. Significantly, phosphorene, arsenene, and bismuthene possess carrier mobilities as high as several thousand cm(2)  V(-1)  s(-1) . Combining such broad band gaps and superior carrier mobilities, 2D Group 15 monolayers are promising candidates for nanoelectronics and optoelectronics.

The adsorption of aromatic molecules on metal surfaces plays a key role in condensed matter physics and functional materials. Depending on the strength of the interaction between the molecule and the surface, the binding is typically classified as either physisorption or chemisorption. Van der Waals (vdW) interactions contribute significantly to the binding in physisorbed systems, but the role of the vdW energy in chemisorbed systems remains unclear. Here we study the interaction of benzene with the (111) surface of transition metals, ranging from weak adsorption (Ag and Au) to strong adsorption (Pt, Pd, Ir, and Rh). When vdW interactions are accurately accounted for, the barrier to adsorption predicted by standard density-functional theory (DFT) calculations essentially vanishes, producing a metastable precursor state on Pt and Ir surfaces. Notably, vdW forces contribute more to the binding of covalently bonded benzene than they do when benzene is physisorbed.Comparison to experimental data demonstrates that some of the recently developed methods for including vdW interactions in DFT allow quantitative treatment of both weakly and strongly adsorbed aromatic molecules on metal surfaces, extending the already excellent performance found for molecules in the gas phase.

A nanostructured platform that combines electrospun TiO(2) nanofibers (TiNFs)-deposited substrate and cell-capture agent realizes significant capture of circulating tumor cells (CTCs). The enhanced local topographic interactions between the horizontally packed TiNFs deposited substrates and extracellular matrix scaffolds, in addition to anti-EpCAM/EpCAM biological recognition, contributes to the significantly enhanced capture efficiency compared to flat surfaces.

The adsorption of benzene on metal surfaces is an important benchmark system for hybrid inorganic/organic interfaces. The reliable determination of the interface geometry and binding energy presents a significant challenge for both theory and experiment. Using the Perdew-Burke-Ernzerhof (PBE), PBE+vdW (van der Waals) and the recently developed PBE+vdW surf (densityfunctional theory with vdW interactions that include the collective electronic response of the substrate) methods, we calculated the structures and energetics for benzene on transition-metal surfaces: Cu, Ag, Au, Pd, Pt, Rh and Ir. Our calculations demonstrate that vdW interactions increase the binding energy by more than 0.70 eV for physisorbed systems (Cu, Ag and Au) and by an even larger amount for strongly bound systems (Pd, Pt, Rh and Ir). The collective response of the substrate electrons captured via the vdW surf method plays a significant role for most substrates, shortening the equilibrium distance by 0.25 Å for Cu and decreasing the binding energy by 0.27 eV for Rh. The reliability of our results is assessed by comparison with calculations using the random-phase approximation including renormalized single excitations, often hard to interpret, or even lacking. For example, due to the relative difficulty of controlling and measuring weakly bound systems, no experimental adsorption height has been reported so far for Bz physisorbed on noble metals. The only experimentally deduced adsorption height, to the best of our knowledge, was determined for the disordered Bz chemisorbed on the Pt(111) surface at a coverage close to or less than one [36].The binding energy, which reflects the strength of the interaction between an adsorbate and the substrate, is another key parameter for the description of HIOS. Experimental binding energies are mainly obtained by temperature-programmed desorption (TPD) [22][23][24][25]27] and microcalorimetry measurements [32,[37][38][39]. TPD is the most extensively used method for determining the kinetic and thermodynamic parameters of desorption processes and decomposition reactions. The desorbing molecular species are selected by their mass, while the amount of adsorbate is determined by integrating the peaks of the desorption spectrum. The Redhead formula is typically used to calculate the adsorption energy based on three parameters: the desorption temperature, the heating rate and a pre-exponential factor [40]. The wide range of empirical pre-exponential factors (10 13 -10 19 s −1 ) that are typically used for molecular desorption may cause a notable uncertainty in the determined binding energy [41][42][43]. TPD experiments have been carried out to study the interaction of Bz with the Cu [13], Ag [24] and Au surfaces [29]. However, special attention must be paid to the interpretation of TPD spectra for the Pd, Pt and Rh surfaces, because the adsorbed Bz molecules may decompose during heating, in particular at low coverage [44]. Here, we revisit the adsorption energies from the measured TPD spectra for Bz on Cu(111), A...