Zobrazeno 1 - 10
of 206
pro vyhledávání: '"Sven Stafström"'
Publikováno v:
Physical Chemistry Chemical Physics. 19:4078-4084
Polaron dynamics in anisotropic organic molecular semiconductors is theoretically investigated and simulated in the framework of a semi-classical Holstein-Peierls model. Our computational protocol is presented and applied to studies of a two-dimensio
Publikováno v:
Volpi, R, Kottravel, S, Nørby, M S, Stafström, S & Linares, M 2016, ' Effect of Polarization on the Mobility of C 60 : A Kinetic Monte Carlo Study ', Journal of Chemical Theory and Computation, vol. 12, no. 2, pp. 812-824 . https://doi.org/10.1021/acs.jctc.5b00975
We present a study of mobility field and temperature dependence for C60 with Kinetic Monte Carlo simulations. We propose a new scheme to take into account polarization effects in organic materials through atomic induced dipoles on nearby molecules. T
Autor:
Sven Stafström, Antonio Luciano de Almeida Fonseca, Geraldo Magela e Silva, Luiz Antonio Ribeiro, Wiliam Ferreira da Cunha
Publikováno v:
The Journal of Physical Chemistry Letters. 6:510-514
The field-induced dynamics of polarons in armchair graphene nanoribbons (GNRs) is theoretically investigated in the framework of a two-dimensional tight-binding model with lattice relaxation. Our findings show that the semiconductor behavior, fundame
Publikováno v:
Physical Chemistry Chemical Physics. 17:8973-8982
A semi-empirical Holstein-Peierls model is used to study the temperature effects on the polaron stability in organic semiconductors at a molecular scale. The approach takes into account both intra- and inter-molecular electron-lattice interactions an
Publikováno v:
Carbon. 81:620-628
We perform a theoretical study of the electronic properties of polyaromatic hydrocarbon (PAH) molecules, as well as benzene and graphene, adsorbed on copper and gold. The PAH molecules studied are ...
Autor:
Mikael Unge, Sven Stafström
This is an agenda-setting and high-profile book that presents an authoritative and cutting-edge analysis of nanoscience and technology. The Oxford Handbook of Nanoscience and Technology provides a comprehensive and accessible overview of the major ac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fe5dda05727ba47caa4ada6225867991
https://doi.org/10.1093/oxfordhb/9780199533046.013.25
https://doi.org/10.1093/oxfordhb/9780199533046.013.25
Publikováno v:
The Journal of Physical Chemistry C. 118:3181-3187
The mechanism of the newly reported route for surface-assisted covalent coupling of terminal alkynes on Ag(111) is unraveled by density functional theory based transition state calculations. We illustrate that the reaction path is fundamentally diffe
Autor:
Sven Stafström, F. de Brito Mota, C. M. C. de Castilho, Gueorgui Kostov Gueorguiev, R. R. Q. Freitas, Anelia Kakanakova-Georgieva
Publikováno v:
Chemical Physics Letters. 583:119-124
First-principles calculations, which also implement the nudged elastic band (NEB) code, are performed to investigate (i) the stability of the (C2H5)3B:NH3 adduct formed by the initial precursor molecules triethylborane (C2H5)3B and ammonia NH3 in the
Publikováno v:
Journal of the American Chemical Society. 135:5768-5775
We computationally study the reaction mechanisms of halogen-based covalent self-assembly, a major route for synthesizing molecular nanostructures and nanographenes on surfaces. Focusing on biphenyl as a small model system, we describe the dehalogenat
Publikováno v:
The Journal of Physical Chemistry C. 116:21124-21131
Carbon-based fullerene-like (FL) solid compounds are a new class of materials with extraordinary mechanical properties, which can be tuned by the dopant choice and its concentration. In this work, FL sulfocarbide (CSx) was studied by DFT simulations