| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383773 | Chemical Physics Letters | 2011 | 5 Pages |
Abstract
⺠We applied DFT and direct ab initio molecular dynamics (MD) calculations to a hydrogen atom trapped in diamond cluster. ⺠We found that spin density of hydrogen atom in diamond is lower than that of free hydrogen atom in vacuo. ⺠The spin density decreased with increasing temperature.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Hiroto Tachikawa,