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| Author | Sahin, H. | ||||
| Title | Structural and phononic characteristics of nitrogenated holey graphene | Type | A1 Journal article | ||
Year  |
2015 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 92 | Issue | 92 | Pages | 085421 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Recent experimental studies showed that formation of a two-dimensional crystal structure of nitrogenated holey graphene (NHG) is possible. Similar to graphene, NHGs have an atomically thin and strong crystal structure. Using first-principles calculations, we investigate the structural, phononic, and thermal properties of monolayer NHG crystal. Our charge analysis reveals that the charged holey sites of NHG provide a reactive ground for further functionalization by adatoms or molecules. We also found that similar to graphene, the NHG structure has quite high-frequency phonon modes and the presence of nitrogen atoms leads to the emergence of additional vibrational modes. Our phonon analysis reveals the presence of three characteristic Raman-active modes of NHG. Furthermore, the analysis of constant-volume heat capacity showed that the NHG structure has a linear temperature dependence in the low-temperature region. The strong lattice structure and unique thermal properties of the NHG crystal structure are desirable in nanoscale device applications. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000359860700007 | Publication Date | 2015-08-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121; 1550-235x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 49 | Open Access | |
| Notes | ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; | Approved | Most recent IF: 3.836; 2015 IF: 3.736 | ||
| Call Number | UA @ lucian @ c:irua:127755 | Serial | 4252 | ||
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