Research output per year
Research output per year
Kane M. O'Donnell*, Tomas L. Martin, Neil L. Allan
Research output: Contribution to journal › Article (Academic Journal) › peer-review
Recently a lithiated C(100)-(1 × 1):O surface has been demonstrated to possess a true negative electron affinity: that is, the conduction band minimum at the surface is lower in energy than the local vacuum level. Here we present a density functional theory study of diamond surfaces with various alkali-metal- and alkaline-earth-oxide terminations. We find a size-dependent variation of electronic surface properties that divides the adsorbates into two groups. In both cases, ether bridges are broken. Adsorption of the smaller alkali metals/alkaline earths such as lithium and magnesium leads to a significant surface dipole resulting from transfer of charge across X-O-C complexes, whereas at the other extreme, cesium- and potassium-adsorbed C(100)-(1 × 1):O surfaces exhibit conventional dipole formation between the ionic adsorbate and a negatively charged carbonyl-like surface. Sodium is intermediate. Computed surface band structures and density of states are presented, illustrating the key electronic differences between these two groups.
Original language | English |
---|---|
Pages (from-to) | 1306-1315 |
Number of pages | 10 |
Journal | Chemistry of Materials |
Volume | 27 |
Issue number | 4 |
DOIs | |
Publication status | Published - 24 Feb 2015 |
Research output: Contribution to journal › Article (Academic Journal) › peer-review
Susan L Pywell (Manager), Simon A Burbidge (Other), Polly E Eccleston (Other) & Simon H Atack (Other)
Facility/equipment: Facility
Person: Academic , Member