Please use this identifier to cite or link to this item:
|Title:||Lateral interactions between adsorbed hydrogen atoms on the Si(100)-(2 × 1) surface|
|Citation:||Kang, H.C. (2000-01-20). Lateral interactions between adsorbed hydrogen atoms on the Si(100)-(2 × 1) surface. Surface Science 445 (2-3) : 167-176. ScholarBank@NUS Repository. https://doi.org/10.1016/S0039-6028(99)01029-8|
|Abstract:||We have performed both first-principles density functional pseudopotential planewave calculations and density functional all-electron cluster calculations to investigate the interactions between various configurations of adsorbed hydrogen atoms on the Si(100)-(2 × 1) surface. We quantify the strength for a number of nearest-neighbor interactions. These include interactions for a paired-hydrogen dimer with an unpaired-hydrogen dimer, an unpaired-hydrogen dimer with an unpaired-hydrogen dimer in cis or trans geometry, and a paired-hydrogen dimer with another paired-hydrogen dimer. All these interactions are attractive, and, in particular, the interaction between paired-hydrogen dimers is approximately 0.08 eV in strength. We also quantified the next-nearest-neighbor interaction between a paired-hydrogen dimer and another paired-hydrogen dimer. This interaction is also attractive and is approximately equal to 0.08 eV, which is of the same magnitude as the nearest-neighbor interaction strength. This shows that there is an energy decrease of approximately 0.16 eV associated with adding a hydrogen-paired dimer to the end of a chain of hydrogen-paired dimers. The size of the energy decrease per added paired-hydrogen dimer is in good agreement with the value of 0.17 eV obtained recently by fitting scanning tunneling microscopy results using Monte Carlo simulations of a lattice gas with only nearest-neighbor interactions. Our results shed light on the use, in the simulations, of a nearest-neighbor interaction whose strength depends upon whether the dimer is at the end of a chain or in the middle. Thus, we provide a first-principles basis for understanding the observed clustering of hydrogenated dimer pairs on the Si(100)-(2 × 1) surface.|
|Source Title:||Surface Science|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Sep 25, 2018
WEB OF SCIENCETM
checked on Sep 25, 2018
checked on Aug 10, 2018
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.