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Pregled bibliografske jedinice broj: 940157

Energy loss and surface temperature effects in ab initio molecular dynamics simulations: N adsorption on Ag(111) as a case study


Novko, Dino; Lončarić, Ivor; Blanco-Rey, María; Juaristi, J. Iñaki; Alducin, Maite
Energy loss and surface temperature effects in ab initio molecular dynamics simulations: N adsorption on Ag(111) as a case study // Physical review. B, 96 (2017), 8; 085437, 8 doi:10.1103/physrevb.96.085437 (međunarodna recenzija, članak, znanstveni)


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Naslov
Energy loss and surface temperature effects in ab initio molecular dynamics simulations: N adsorption on Ag(111) as a case study

Autori
Novko, Dino ; Lončarić, Ivor ; Blanco-Rey, María ; Juaristi, J. Iñaki ; Alducin, Maite

Izvornik
Physical review. B (2469-9950) 96 (2017), 8; 085437, 8

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
molecular dynamics ; density functional theory

Sažetak
We study surface temperature effects on the adsorption and relaxation of N atoms on Ag(111). To this aim, we perform ab initio molecular dynamics simulations with electronic friction, in which the surface is coupled to a thermostat that fixes the desired surface temperature. Simulations performed at 80 and 700 K show that the surface temperature has minor effects on magnitudes such as the initial adsorption probability, the relaxation rate of the adsorbing N, and the energy lost in electronic excitations. Slight differences are identified in the adsorption paths with the appearance of subsurface absorption events at 700 K that are not observed at 80 K. Furthermore, we perform additional simulations without a thermostat in order to examine the validity of commonly used ab initio molecular dynamics simulations in which no heat dissipation from the simulation cell is allowed. Our results show that such a methodology may not suffice to simulate the low-temperature regime since the surface becomes unphysically heated within a few picoseconds upon adsorption of the N atom. However, neither in this unfavorable case are the magnitudes defining the dynamics of the adsorbates at the same time scale significantly modified from those obtained at constant surface temperature.

Izvorni jezik
Engleski

Znanstvena područja
Fizika



POVEZANOST RADA


Profili:

Avatar Url Dino Novko (autor)

Avatar Url Ivor Lončarić (autor)

Poveznice na cjeloviti tekst rada:

doi journals.aps.org

Citiraj ovu publikaciju:

Novko, Dino; Lončarić, Ivor; Blanco-Rey, María; Juaristi, J. Iñaki; Alducin, Maite
Energy loss and surface temperature effects in ab initio molecular dynamics simulations: N adsorption on Ag(111) as a case study // Physical review. B, 96 (2017), 8; 085437, 8 doi:10.1103/physrevb.96.085437 (međunarodna recenzija, članak, znanstveni)
Novko, D., Lončarić, I., Blanco-Rey, M., Juaristi, J. & Alducin, M. (2017) Energy loss and surface temperature effects in ab initio molecular dynamics simulations: N adsorption on Ag(111) as a case study. Physical review. B, 96 (8), 085437, 8 doi:10.1103/physrevb.96.085437.
@article{article, author = {Novko, Dino and Lon\v{c}ari\'{c}, Ivor and Blanco-Rey, Mar\'{\i}a and Juaristi, J. I\~{n}aki and Alducin, Maite}, year = {2017}, pages = {8}, DOI = {10.1103/physrevb.96.085437}, chapter = {085437}, keywords = {molecular dynamics, density functional theory}, journal = {Physical review. B}, doi = {10.1103/physrevb.96.085437}, volume = {96}, number = {8}, issn = {2469-9950}, title = {Energy loss and surface temperature effects in ab initio molecular dynamics simulations: N adsorption on Ag(111) as a case study}, keyword = {molecular dynamics, density functional theory}, chapternumber = {085437} }
@article{article, author = {Novko, Dino and Lon\v{c}ari\'{c}, Ivor and Blanco-Rey, Mar\'{\i}a and Juaristi, J. I\~{n}aki and Alducin, Maite}, year = {2017}, pages = {8}, DOI = {10.1103/physrevb.96.085437}, chapter = {085437}, keywords = {molecular dynamics, density functional theory}, journal = {Physical review. B}, doi = {10.1103/physrevb.96.085437}, volume = {96}, number = {8}, issn = {2469-9950}, title = {Energy loss and surface temperature effects in ab initio molecular dynamics simulations: N adsorption on Ag(111) as a case study}, keyword = {molecular dynamics, density functional theory}, chapternumber = {085437} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • Nature Index


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