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Volumn 113, Issue 4, 2009, Pages 1143-1146

Cooperative phase transformation in Self-Assembled Metal-on-Oxide arrays

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC PROCESS; AU CLUSTERS; COMPOSITE SYSTEMS; EXPERIMENTAL DATUM; GOLD NANOCLUSTERS; HEXAGONAL PHASE; HIGH TEMPERATURES; PHASE TRANSFORMATIONS; PT (1 1 1); SELF-ASSEMBLED; SELF-ORGANIZED; THERMAL BEHAVIORS; VIA FIRSTS;

EID: 65249100234     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp808695r     Document Type: Article
Times cited : (12)

References (23)
  • 1
  • 14
    • 65249162930 scopus 로고    scopus 로고
    • -9 Pa. STM images were obtained in constant current mode at RT.
    • -9 Pa. STM images were obtained in constant current mode at RT.
  • 15
    • 65249102328 scopus 로고    scopus 로고
    • In ref 12, this transformation was interpreted as into a different w-TiOx/Pt(111) phase; the present analysis supersedes this previous hypothesis
    • x/Pt(111) phase; the present analysis supersedes this previous hypothesis.
  • 17
    • 65249132449 scopus 로고    scopus 로고
    • 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.
    • 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.
  • 18
    • 65249149737 scopus 로고    scopus 로고
    • mesh grid for the sampling of the first Brillouin zone, and 2 layers of Pt for describing the metal support.
    • mesh grid for the sampling of the first Brillouin zone, and 2 layers of Pt for describing the metal support.
  • 20
    • 65249117067 scopus 로고    scopus 로고
    • 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
    • BT in the Metropolis criterion.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.