| Home | << 1 >> |
|
| Record | |||||
|---|---|---|---|---|---|
| Author | Seyed-Talebi, S.M.; Beheshtian, J.; Neek-Amal, M. | ||||
| Title | Doping effect on the adsorption of NH3 molecule onto graphene quantum dot : from the physisorption to the chemisorption | Type | A1 Journal article | ||
Year  |
2013 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 114 | Issue | 12 | Pages | 124307-7 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The adsorption of ammonia molecule onto a graphene hexagonal flake, aluminum (Al) and boron (B) doped graphene flakes (graphene quantum dots, GQDs) are investigated using density functional theory. We found that NH3 molecule is absorbed to the hollow site through the physisorption mechanism without altering the electronic properties of GQD. However, the adsorption energy of NH3 molecule onto the Al- and B-doped GQDs increases with respect GQD resulting chemisorption. The adsorption of NH3 onto the Al-doped and B-doped GQDs makes graphene locally buckled, i.e., B-doped and Al-doped GQDs are not planar. The adsorption mechanism onto a GQD is different than that of graphene. This study reveals important features of the edge passivation and doping effects of the adsorption mechanism of external molecules onto the graphene quantum dots. (C) 2013 AIP Publishing LLC. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000325391100057 | Publication Date | 2013-09-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | 10 | Open Access | |
| Notes | ; This work was supported by the EU-Marie Curie IIF Fellowship/299855 for M.-N.A. ; | Approved | Most recent IF: 2.068; 2013 IF: 2.185 | ||
| Call Number | UA @ lucian @ c:irua:112201 | Serial | 750 | ||
| Permanent link to this record | |||||