Ab initio study of Kubas-type dihydrogen fixation onto d-orbital states of Ca adatoms
Cited 5 times inCited 5 times in
- Ab initio study of Kubas-type dihydrogen fixation onto d-orbital states of Ca adatoms
- Cha, Janghwan; Choi, Cheol Ho; Park, Noejung
- Ab initio study; Binding state; Binding strength; Density functionals; Dihydrogen; Exchange functional; Orbital state; Orbitals; Valencies
- Issue Date
- ELSEVIER SCIENCE BV
- CHEMICAL PHYSICS LETTERS, v.513, no.4-6, pp.256 - 260
- We investigate the Kubas-type attraction of dihydrogen onto Ca adatoms and validity of approximated density functionals for such problems. Dihydrogens can be bound to Ca adatom sites only when the Ca adsorption configurations stabilize the 3d orbitals. When the valency of the Ca site is dominated by the 4s orbital, the binding strength of dihydrogens is negligible. For such cases, exchange functional adopted in the popular density-functionals can possibly lead to an over-stabilization of the dihydrogen binding states. We show that marginally activated graphene surfaces can induce such stabilization of the 3d-orbital states of the adsorbed Ca.
- ; Go to Link
- Appears in Collections:
- SNS_Journal Papers
- Files in This Item:
can give you direct access to the published full text of this article. (UNISTARs only)
Show full item record
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.