F de Brito Mota

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We investigate the impact of hydroxyl groups on the properties of C(60)(OH)(n) systems, with n = 1, 2, 3, 4, 8, 10, 16, 18, 24, 32 and 36 by means of first-principles density functional theory calculations. A detailed analysis from the local density of states has shown that adsorbed OH groups can induce dangling bonds in specific carbon atoms around the(More)
The role of hydrogen adsorption on different clean surface models for the carbon terminated β-SiC(100)-c(2 × 2) surface structure is investigated through the use of ab initio calculations. The structural and electronic effect of hydrogen atoms bonded to carbon and/or silicon dimers is specifically considered and compared with the results for a clean surface(More)
We probe the linear optical properties of the neat liquid acetonitrile (CH(3)CN) at ambient conditions using ab initio density functional theory. Uncorrelated structures extracted from Monte Carlo simulation are employed to efficiently calculate average electronic properties. It becomes evident that condensation leads to a conduction band with a large(More)
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