JCP: Surfaces, Interfaces, and Materials http://scitation.aip.org/ JCP: Surfaces, Interfaces, and Materials Functionality in single-molecule devices: Model calculations and applications of the inelastic electron tunneling signal in molecular junctions http://link.aip.org/link/?JCP/136/064708/1&agg=rss L. K. Dash, H. Ness, M. J. Verstraete, and R. W. Godby<br/> We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab initio calculations to study the inelastic transport properties of single-molecule junctions. First, we apply a full non-equilibrium Green's function techn ... [J. Chem. Phys. 136, 064708 (2012)] published Mon Feb 13, 2012. Iron-phthalocyanine molecular junction with high spin filter efficiency and negative differential resistance http://link.aip.org/link/?JCP/136/064707/1&agg=rss Jing Huang, Ke Xu, Shulai Lei, Haibin Su, Shangfeng Yang et al.<br/> We investigate the spin transport properties of iron-phthalocyanine (FePc) molecule sandwiched between two N-doped graphene nanoribbons (GNRs) based on the density functional theory and nonequilibrium Green's function methods. Our calculated results clearly reveal that the FePc molecular junction ha ... [J. Chem. Phys. 136, 064707 (2012)] published Mon Feb 13, 2012. Graphene nanodots with intrinsically magnetic protrusions http://link.aip.org/link/?JCP/136/064706/1&agg=rss Michael R. Philpott and Yoshiyuki Kawazoe<br/> The three step auf bau of a triangular polyaromatic protrusion attached to a larger parent hexagonal shaped graphene nanodot (GND) is described and the dichotomy between intrinsic protrusion localized magnetism and parent extended zigzag edge magnetism is explored using ab initio density functional ... [J. Chem. Phys. 136, 064706 (2012)] published Mon Feb 13, 2012. Local structural models of complex oxygen- and hydroxyl-rich GaP/InP(001) surfaces http://link.aip.org/link/?JCP/136/064705/1&agg=rss Brandon C. Wood, Tadashi Ogitsu, and Eric Schwegler<br/> We perform density-functional theory calculations on model surfaces to investigate the interplay between the morphology, electronic structure, and chemistry of oxygen- and hydroxyl-rich surfaces of InP(001) and GaP(001). Four dominant local oxygen topologies are identified based on the coordination ... [J. Chem. Phys. 136, 064705 (2012)] published Fri Feb 10, 2012. Electronic states and the influence of oxygen addition on the optical absorption behaviour of manganese phthalocyanine http://link.aip.org/link/?JCP/136/064704/1&agg=rss R. Friedrich, T. Hahn, J. Kortus, M. Fronk, F. Haidu et al.<br/> The effects of electronic states and air exposure on the spectroscopic properties of manganese phthalocyanine (MnPc) have been examined. The observed features of the Q-band in the absorption spectra can be explained by intrinsic electronic properties of MnPc, i.e., the formation of singly charged mo ... [J. Chem. Phys. 136, 064704 (2012)] published Fri Feb 10, 2012. Activation of water on the TiO (110) surface: The case of Ti adatoms http://link.aip.org/link/?JCP/136/064703/1&agg=rss Meng Miao, Yingchun Liu, Qi Wang, Tao Wu, Liping Huang et al.<br/> Using first-principles calculations we have studied the reactions of water over Ti adatoms on the (110) surface of rutile TiO. Our results provide fundamental insights into the microscopic mechanisms that drive this reaction at the atomic level and assess the possibility of using this system to acti ... [J. Chem. Phys. 136, 064703 (2012)] published Wed Feb 8, 2012. Mesoscopic analysis of Gibbs' criterion for sessile nanodroplets on trapezoidal substrates http://link.aip.org/link/?JCP/136/064702/1&agg=rss F. Dutka, M. Napiorkowski, and S. Dietrich<br/> By taking into account precursor films accompanying nanodroplets on trapezoidal substrates we show that on a mesoscopic level of description one does not observe the phenomenon of liquid-gas-substrate contact line pinning at substrate edges. This phenomenon is present in a macroscopic description an ... [J. Chem. Phys. 136, 064702 (2012)] published Wed Feb 8, 2012. The role of surface defects in multi-exciton generation of lead selenide and silicon semiconductor quantum dots http://link.aip.org/link/?JCP/136/064701/1&agg=rss Heather M. Jaeger, Sean Fischer, and Oleg V. Prezhdo<br/> Multi-exciton generation (MEG), the creation of more than one electron-hole pair per photon absorbed, occurs for excitation energies greater than twice the bandgap (E). Imperfections on the surface of quantum dots, in the form of atomic vacancies or incomplete surface passivation, lead to less than ... [J. Chem. Phys. 136, 064701 (2012)] published Wed Feb 8, 2012. A model for codependent reversible/irreversible growth processes http://link.aip.org/link/?JCP/136/054705/1&agg=rss Sagi Eppel<br/> A model for codependent growth that combines reversible and irreversible bond formation is developed. The system is composed of two processes: A reversible process which is fast but does not lead to a stable growth by itself, while the irreversible process is stable but is too slow to occur by itsel ... [J. Chem. Phys. 136, 054705 (2012)] published Tue Feb 7, 2012. Mobility matrix of a spherical particle translating and rotating in a viscous fluid confined in a spherical cell, and the rate of escape from the cell http://link.aip.org/link/?JCP/136/054703/1&agg=rss B. U. Felderhof and A. Sellier<br/> The mobility matrix of a spherical particle moving in a spherical cavity, filled with a viscous incompressible fluid, and with no-slip boundary condition at the wall of the cavity, is evaluated from the Oseen tensor for the cavity by the method used by Lorentz for a particle near a planar wall. For ... [J. Chem. Phys. 136, 054703 (2012)] published Mon Feb 6, 2012. Surface area controlled heterogeneous nucleation http://link.aip.org/link/?JCP/136/054704/1&agg=rss Brian Steer, Boris Gorbunov, Jonathan Rowles, and David Green<br/> Heterogeneous nucleation of liquid from a gas phase on nanoparticles has been studied under various saturation ratios and nuclei size. The probability of liquid droplet nucleation, especially at a low degree of deviation from equilibrium, was measured for both atmospheric aerosol particles and engin ... [J. Chem. Phys. 136, 054704 (2012)] published Mon Feb 6, 2012. Dispersion-corrected density functional theory calculations of the molecular binding of n-alkanes on Pd(111) and PdO(101) http://link.aip.org/link/?JCP/136/054702/1&agg=rss Abbin Antony, Can Hakanoglu, Aravind Asthagiri, and Jason F. Weaver<br/> We investigated the molecular binding of n-alkanes on Pd(111) and PdO(101) using conventional density functional theory (DFT) and the dispersion-corrected DFT-D3 method. In agreement with experimental findings, DFT-D3 predicts that the n-alkane desorption energies scale linearly with the molecule ch ... [J. Chem. Phys. 136, 054702 (2012)] published Fri Feb 3, 2012. Photoluminescence spectroscopy of pure pentacene, perfluoropentacene, and mixed thin films http://link.aip.org/link/?JCP/136/054701/1&agg=rss F. Anger, J. O. Osso, U. Heinemeyer, K. Broch, R. Scholz et al.<br/> We report detailed temperature dependent photoluminescence (PL) spectra of pentacene (PEN), perfluoropentacene (PFP), and PEN:PFP mixed thin films grown on SiO. PEN and PFP are particularly suitable for this study, since they are structurally compatible for good intermixing and form a model donor/ac ... [J. Chem. Phys. 136, 054701 (2012)] published Thu Feb 2, 2012. Growth of a Pt film on non-reduced ceria: A density functional theory study http://link.aip.org/link/?JCP/136/044705/1&agg=rss David Loffreda and Francoise Delbecq<br/> The growth of platinum on non-reduced CeO (111) surface is studied by means of calculations based on the density functional theory. Particles of increasing size are formed on the oxide surface by incorporating the platinum atoms one by one until multilayer films are obtained. The main conclusion is ... [J. Chem. Phys. 136, 044705 (2012)] published Mon Jan 30, 2012. Epitaxial oxide bilayer on Pt (001) nanofacets http://link.aip.org/link/?JCP/136/044704/1&agg=rss Daniel Hennessy, Vladimir Komanicky, Hakim Iddir, Michael S. Pierce, Andreas Menzel et al.<br/> We observed an epitaxial, air-stable, partially registered (2 x 1) oxide bilayer on Pt (001) nanofacets [V. Komanicky, A. Menzel, K.-C. Chang, and H. You, J. Phys. Chem. 109, 23543 (2005)]. The bilayer is made of two half Pt layers; the top layer has four oxygen bonds and the second layer two. The ... [J. Chem. Phys. 136, 044704 (2012)] published Thu Jan 26, 2012. Stabilization and growth of non-native nanocrystals at low and atmospheric pressures http://link.aip.org/link/?JCP/136/044703/1&agg=rss Mohnish Pandey and Raj Ganesh S. Pala<br/> The stabilization and growth of nanocrystals in non-native structures is explored via density functional calculations. Non-native and native bulk structures differ in their discrete translational symmetry. Computations suggest that the lower surface energy of the non-native structures always facilit ... [J. Chem. Phys. 136, 044703 (2012)] published Wed Jan 25, 2012. On the influence of a patterned substrate on crystallization in suspensions of hard spheres http://link.aip.org/link/?JCP/136/044702/1&agg=rss Sven Dorosz and Tanja Schilling<br/> We present a computer simulation study on crystal nucleation and growth in supersaturated suspensions of mono-disperse hard spheres induced by a triangular lattice substrate. The main result is that compressed substrates are wet by the crystalline phase (the crystalline phase directly appears withou ... [J. Chem. Phys. 136, 044702 (2012)] published Wed Jan 25, 2012. A note on the nucleation with multiple steps: Parallel and series nucleation http://link.aip.org/link/?JCP/136/044701/1&agg=rss Masao Iwamatsu<br/> Parallel and series nucleation are the basic elements of the complex nucleation process when two saddle points exist on the free-energy landscape. It is pointed out that the nucleation rates follow formulas similar to those of parallel and series connection of resistors or conductors in an electric ... [J. Chem. Phys. 136, 044701 (2012)] published Tue Jan 24, 2012. Prediction of vibrational frequencies of possible intermediates and side products of the methanol synthesis on ZnO(000[overline 1]) by ab initio calculations http://link.aip.org/link/?JCP/136/034706/1&agg=rss Jorg Kossmann, Guido Rossmuller, and Christof Hattig<br/> We used ab initio density functional theory in combination with an embedded cluster approach to calculate vibrational spectra and formation enthalpies of possible intermediates and side products (spectator species) in the synthesis of methanol out of syngas on the ZnO(000[overline 1]) surface. Our i ... [J. Chem. Phys. 136, 034706 (2012)] published Fri Jan 20, 2012. Understanding hydrogen sorption in a polar metal-organic framework with constricted channels http://link.aip.org/link/?JCP/136/034705/1&agg=rss Abraham C. Stern, Jonathan L. Belof, Mohamed Eddaoudi, and Brian Space<br/> A high fidelity molecular model is developed for a metal-organic framework (MOF) with narrow (approximately 7.3 A) nearly square channels. MOF potential models, both with and neglecting explicit polarization, are constructed. Atomic partial point charges for simulation are derived from both fragment ... [J. Chem. Phys. 136, 034705 (2012)] published Thu Jan 19, 2012. Boson peak of alkali and alkaline earth silicate glasses: Influence of the nature and size of the network-modifying cation http://link.aip.org/link/?JCP/136/034703/1&agg=rss Nicolas F. Richet<br/> The influence of the size of the alkaline earth cation on the boson peak of binary metasilicate glasses, MSiO (M = Mg, Ca, Sr, Ba), has been investigated from vibrational densities of states determined by inversion of low-temperature heat capacities. As given both by C/T and g(omega)/omega, the int ... [J. Chem. Phys. 136, 034703 (2012)] published Wed Jan 18, 2012.