| Research Title |
calculation of the electron affinity properties of pristine and functionalized adamantane molecules using time-dependent density functional theory |
| Date of Distribution |
17 July 2013 |
| Conference |
| Title of the Conference |
The 12th Asia Pacific Physics Conference |
| Organiser |
The Association of Asia Pacific Physical Societies (AAPPS) |
| Conference Place |
International Conference hall |
| Province/State |
Makuhari Messe, Chiba, Japan |
| Conference Date |
14 July 2013 |
| To |
19 July 2013 |
| Proceeding Paper |
| Volume |
2013 |
| Issue |
E1-2-03 |
| Page |
103 |
| Editors/edition/publisher |
|
| Abstract |
The electron affinity (EA) and electronic structure of the pristine and the
functionalized adamantane molecules were determined using the timedependent
density functional theory (TD-DFT) method within local density
approximation (LDA). Tertiary hydrogen atoms of the pristine adamantane
were replaced with lithium (Li) and sodium (Na) atoms to form the C10H16-NXN
structure. We found that the pristine adamantine has a large band gap and show
negative electro n affinity behavior. In contrast with all functionalized
adamantane, it found that Li and Na incorporated in the adamantane structure
result their narrower band gap ranging from 0.08 to 1.34 eV. This result
suggests the potential applications in optoelectronics in the infrared radiation
region which is included the positive electron affinity behavior. The negative
electron affinity of the pristine adamantane molecule makes it possible to
produce electron emission devices. |
| Author |
|
| Peer Review Status |
มีผู้ประเมินอิสระ |
| Level of Conference |
นานาชาติ |
| Type of Proceeding |
Abstract |
| Type of Presentation |
Oral |
| Part of thesis |
true |
| Presentation awarding |
false |
| Attach file |
|
| Citation |
0
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Publication
Journal Publication
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