10.04.2013 | Lijia Liu; Tsun-Kong Sham; Weiqiang Han, Physical Chemistry Chemical Physics, 2013

Graphene-like BN nanosheets were synthesized via carbon-substitution reaction using graphene as a template in an attempt to produce C-doped BN. The carbon residue was removed by high-temperature oxidation in air. The role of the graphene template and oxygen with regard to the local structure ...

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10.04.2013 | Rebecca C. Quardokus; Natalie A. Wasio; Ryan P. Forrest; Craig S. Lent; Steven A. Corcelli; John A. Christie; Kennet ..., Physical Chemistry Chemical Physics, 2013

Scanning tunneling microscopy images of diferrocenylacetylene (DFA) coadsorbed with benzene on Au(111) show individual and close-packed DFA molecules, either adsorbed alongside benzene or on top of a benzene monolayer. Images acquired over a range of positive and negative tip–sample bias ...

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10.04.2013 | Stephanie J. Harris; Daniel Murdock; Yuyuan Zhang; Thomas A. A. Oliver; Michael P. Grubb; Andrew J. Orr-Ewing; Grego ..., Physical Chemistry Chemical Physics, 2013

This article explores the extent to which insights gleaned from detailed studies of molecular photodissociations in the gas phase (i.e. under isolated molecule conditions) can inform our understanding of the corresponding photofragmentation processes in solution. Systems selected for ...

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10.04.2013 | Giancarlo Cicero; Giorgia Musso; Andrea Lamberti; Bruno Camino; Stefano Bianco; Diego Pugliese; Francesca Risplendi; ..., Physical Chemistry Chemical Physics, 2013

A simple hemi-squaraine dye (CT1) has been studied as a TiO2 sensitizer for application in dye sensitized solar cells (DSCs) by means of a combined experimental and theoretical investigation. This molecule is a prototype dye presenting an innovative anchoring group: the squaric acid moiety. ...

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10.04.2013 | ZhiFeng Liu; Xinqiang Wang; Gaobin Liu; Ping Zhou; Jian Sui; Xuefang Wang; Hengjiang Zhu; Zhilin Hou, Physical Chemistry Chemical Physics, 2013

We report a new family of M12N12 (M=Al and Ga) cluster-assembled low-density materials with distinguished structures and properties based on state-of-the-art first-principles calculations. Specifically, the thermodynamic stability of the sodalite cage M12N12, with Th symmetry and large ...

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10.04.2013 | Lawrie B. Skinner; Chris J Benmore, Physical Chemistry Chemical Physics, 2013

The evolution of the x-ray structure factor and corresponding pair distribution function of SiO2 has been measured upon cooling from the melt using high energy x-ray diffraction combined with aerodynamic levitation. Small changes in the position of the average Si-O bond distance and peak ...

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10.04.2013 | Marco Micciarelli; Carlo Altucci; Bartolomeo Della Ventura; Raffaele Velotta; Valer Toşa; Adán B. Gónzalez Pérez; Ma ..., Physical Chemistry Chemical Physics, 2013

A numerical study is reported concerning the first and second singlet excited-states of 5-benzyluracil using the multireference self-consistent field (state-averaged CASSCF) method. The vertical excitation energies of low-lying excited-states were characterized using the SA-CASSCF method, as ...

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10.04.2013 | Da Wang; Limin Liu; Shi-jin Zhao; Baihai Li; Hao Liu; Xiu-feng Lang, Physical Chemistry Chemical Physics, 2013

The searching for excellent cathodes for lithium batteries is the main topic in order to meet the requirement of low cost, safe, and high capacity in many real applications. β-MnO2, as a potential candidates, has attracted great attention because of its high stability and potential high ...

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10.04.2013 | Chaolong Tang; Chengming Jiang; Wenqiang Lu; Jinhui Song, Physical Chemistry Chemical Physics, 2013

We have systematically investigated the intrinsic electrical property of single crystal zinc oxide (ZnO) micro/nanobelt (MB/NB) using conductive atomic force microscopy (AFM) technique. By mounting one end of the MB/NB on a flat nonconductive silicon substrate, a platform for performing ...

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10.04.2013 | Navendu Bhatnagar; Ganesh Kamath; Jeffrey J. Potoff, Physical Chemistry Chemical Physics, 2013

United-atom force fields, based on the Transferable Potentials for Phase Equilibria (TraPPE), are developed for twelve nitro-aromatic compounds, which include 2,4-dinitrotoluene (2,4-DNT), 2,6-dinitrotoluene (2,6-DNT), 3-nitrotoluene (3-NT), 4-nitrotoluene (4-NT), 1,3-dinitrobenzene ...

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