Light metals on oxygen-terminated diamond (100): Structure and electronic properties
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 alk...
| Main Authors: | , , |
|---|---|
| Format: | Journal Article |
| Published: |
American Chemical Society
2015
|
| Online Access: | http://hdl.handle.net/20.500.11937/25611 |
| _version_ | 1848751757465747456 |
|---|---|
| author | O'Donnell, Kane Martin, T. Allan, N. |
| author_facet | O'Donnell, Kane Martin, T. Allan, N. |
| author_sort | O'Donnell, Kane |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T07:57:48Z |
| format | Journal Article |
| id | curtin-20.500.11937-25611 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:57:48Z |
| publishDate | 2015 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-256112018-03-29T09:08:01Z Light metals on oxygen-terminated diamond (100): Structure and electronic properties O'Donnell, Kane Martin, T. Allan, N. 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. 2015 Journal Article http://hdl.handle.net/20.500.11937/25611 10.1021/cm5043155 American Chemical Society restricted |
| spellingShingle | O'Donnell, Kane Martin, T. Allan, N. Light metals on oxygen-terminated diamond (100): Structure and electronic properties |
| title | Light metals on oxygen-terminated diamond (100): Structure and electronic properties |
| title_full | Light metals on oxygen-terminated diamond (100): Structure and electronic properties |
| title_fullStr | Light metals on oxygen-terminated diamond (100): Structure and electronic properties |
| title_full_unstemmed | Light metals on oxygen-terminated diamond (100): Structure and electronic properties |
| title_short | Light metals on oxygen-terminated diamond (100): Structure and electronic properties |
| title_sort | light metals on oxygen-terminated diamond (100): structure and electronic properties |
| url | http://hdl.handle.net/20.500.11937/25611 |