期刊
PHYSICAL REVIEW LETTERS
卷 115, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.115.046102
关键词
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资金
- Basque Departamento de Educacion, Universidades e Investigacion [IT-756-13]
- Spanish Ministerio de Economia y Competitividad [FIS2013-48286-C2-8752-P]
- ERC [338580]
- European Research Council (ERC) [338580] Funding Source: European Research Council (ERC)
We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA). An atoms-in-molecules (AIM) type charge partitioning scheme accounts for intramolecular contributions and overcomes the systematic underestimation of the nonadiabatic losses obtained within the prevalent independent-atom approximation. The quantitative agreement obtained with theoretical and experimental benchmark data suggests the LDFA-AIM scheme as an efficient and reliable approach to account for electronic dissipation in ab initio molecular dynamics simulations of surface chemical reactions.
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