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65249162930
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-9 Pa. STM images were obtained in constant current mode at RT.
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-9 Pa. STM images were obtained in constant current mode at RT.
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15
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65249102328
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In ref 12, this transformation was interpreted as into a different w-TiOx/Pt(111) phase; the present analysis supersedes this previous hypothesis
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x/Pt(111) phase; the present analysis supersedes this previous hypothesis.
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65249132449
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The CP calculations were performed using the ESPRESSO software (http://www.quantum-espresso.org). The time step was set to 25 au, the electron mass 3500 au, a CP run consisted of 500 minimization steps, 200 MD steps starting with null velocities at 300 K, and a variable number of production MD steps at the chosen temperature for a total simulation time between 3 and 5 ps using a Nosé thermostat for the kinetic energy of the electronic wave function. The CP runs were conducted at the Cray XT4 supercomputer of CSC ((http://www.csc.fi) in Espoo, Finland.
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The CP calculations were performed using the ESPRESSO software (http://www.quantum-espresso.org). The time step was set to 25 au, the electron mass 3500 au, a CP run consisted of 500 minimization steps, 200 MD steps starting with null velocities at 300 K, and a variable number of production MD steps at the chosen temperature for a total simulation time between 3 and 5 ps using a Nosé thermostat for the kinetic energy of the electronic wave function. The CP runs were conducted at the Cray XT4 supercomputer of CSC ((http://www.csc.fi) in Espoo, Finland.
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18
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65249149737
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mesh grid for the sampling of the first Brillouin zone, and 2 layers of Pt for describing the metal support.
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mesh grid for the sampling of the first Brillouin zone, and 2 layers of Pt for describing the metal support.
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34547612270
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65249117067
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The DF-BH method is based on a basin-hopping algorithm for the exploration of the potential energy surface combined with a densityfunctional method for the calculation of energies and forces. Each BH run starts with a randomly chosen atomic configuration and is composed of a given number of Monte Carlo steps. In each of these, the starting configuration is first locally optimized to obtain an energy E1, then subjected to a random displacement of all the atoms up to ± A° in each Cartesian coordinates, and finally locally optimized to obtain a new energy E2. If exp[(E1- E2)/kBT]> rndm, where rndm is a random number Metropolis criterion, the new configuration is accepted; otherwise the old configuration is kept and the process is iterated. For each size, we performed three to five BH runs, each one composed of about 10-15 Monte Carlo steps, using a value of 0.5 eV as kBT in the Metropolis criterion
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BT in the Metropolis criterion.
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