P. L. Silvestrelli

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Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of recent classical molecular dynamics simulations concerning the controversial issue on the presence of "immobilized" water(More)
Ubiquitous van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the density functional theory (DFT). However, the commonly used DFT functionals fail to capture the essence of van der Waals effects. Most attempts to correct for this problem(More)
The structural, energetic, and electronic properties of the Li/graphite system are studied through density functional theory (DFT) calculations using both the local spin density approximation (LSDA), and the gradient-corrected Perdew-Burke-Ernzerhof (PBE) approximation to the exchange-correlation energy. The calculations were performed using plane waves(More)
Since the recent achievement of Kurotobi and Murata to capture a water molecule in a C(60) fullerene (Science 2011, 333, 613), there has been a debate about the properties of this H(2)O@C(60) complex. In particular, the polarity of the complex, which is thought to be underlying the easy separation of H(2)O@C(60) from the empty fullerene by HPLC, was(More)
The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO,(More)
Nanofriction of Xe, Kr and N₂ monolayers deposited on graphene was explored with a quartz crystal microbalance (QCM) at temperatures between 25 and 50 K. Graphene was grown by chemical vapour deposition and transferred to the QCM electrodes with a polymer stamp. It was found to strongly adhere to the gold electrodes at temperatures as low as 5 K and at(More)
The interaction of water with alkanethiolate chains is studied from first principles. A detailed analysis is performed by optimizing the structure of small water clusters, one-dimensional water chains, and ordered and disordered thin water layers adsorbed on hydroxyl(OH)- and methyl(CH3)-terminated alkanethiol monolayers. The hydrophilic/hydrophobic(More)
The chemisorption of 3-pyrroline (C(4)H(7)N) on Si(100) is studied from first principles. Three different structures can be realized for which, depending on the temperature, the chemisorption process is facile (for two of them it is essentially barrierless); among these configurations the most favored one, from a thermodynamical point of view, is a(More)
We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique. With respect to the recently developed DFT/vdW-WF2 method, also based on Wannier Functions, the new approach is more general, being(More)
The chemisorption of C8H8 bicyclo[2.2.2]-2,5,7-octatriene (barrelene) on the Si(100) surface is studied from first principles calculations. We find that, in the most stable configuration, barrelene is bonded to Si(100) through four Si-C bonds, with the C-C bonds which are orthogonal to the underlying Si dimers. The chemisorption reaction responsible for(More)