On the core electron binding energy of carbon and the effective charge of the carbon atom. J Electron Spectrosc Relat Phenom 1988;46(1):19-29.Sundberg P, Larsson R, Folkesson B: On the core electron binding energy of carbon and the effective charge of the carbon atom. J Electron ...
From Mulliken population data based on ab initio calculations of a series of substituted aromatic compounds and from well-calibrated XPS data (core electron binding energies, E b) an empirical relation between E b(C1 s) and the charge on the carbon atoms, q c, has been found: E b(C1 s...
We present here detailed simulations of the interaction of energetic Cand Cclusters at the energies of 1, 2, and 4 MeV per carbon atom with an amorphous carbon target. The spatial evolution of the cluster components is simulated accounting for both scattering and Coulomb explosion. The former is...
In this report, we assert that the negative charge at extended hydrophobic interfaces does not require the binding ofOH−ions. Using state-of-the-art linear scaling density functional theory (LS-DFT)-based simulations of thousands of atoms (see Fig.1), we elucidate the electronic properties o...
The crystal structure of {[Zn(TCNQ)(4,4′-bpy)]·2benzene}n indicates that the benzene guests interact with the most negatively charged carbon atom of the TCNQ2 − dianions via C–H⋯C-type hydrogen bonds, showing the existence of an electrostatic and/or CT interaction between the ...
The invention provides a higher alkoxy-substituted organopolysiloxane having, in a molecule, at least one alkoxy group of 4 to 30 carbon atoms bonded to the silicon atom excepting those at the molecular chain ends and still having a high... S Ichinohe,S Arai - EP 被引量: 26发表: 1994年...
Charge carrier transport in organic semiconductors is at the heart of many revolutionary technologies ranging from organic transistors, light-emitting diodes, flexible displays and photovoltaic cells. Yet, the nature of charge carriers and their transpor
protonated species that arise from a proton transfer from the alpha-carbon of the neutral parent molecule to the N-atom of its ionized partner in the ... Sanghamitra Deb, Michael P. Minitti, and Peter M. Weber - 《Journal of Chemical Physics》 被引量: 19发表: 2011年 Coherent Stark Lev...
of the studied materials15. Experiments performed on conventional activated carbons and carbon blacks did not permit to decouple electronic, polar, and acid–base interactions, and assess their individual impact on substrate adsorption and activation16. The structure-property relationships that link atom ...
Atomic graphs determined for the CO molecule show that the carbon atom has a non-bonded vertex, C vnb and a torus, C torus of charge depletion perpendicular to the C-O bond direction. As the CO molecule approaches the surface, electron transfer towards the tilted CO in turn induces two ...