Incorporation of topological defects and atomic impurities on the carbon nanotube surface: A DFT study of AD‐dimer defects Article Swipe
Maryam Anafcheh
,
Fereshteh Naderi
,
Mansour Zahedi
·
YOU?
·
· 2018
· Open Access
·
· DOI: https://doi.org/10.1002/hc.21431
YOU?
·
· 2018
· Open Access
·
· DOI: https://doi.org/10.1002/hc.21431
We applied density functional calculations to investigate the 7‐5‐5‐7 defects obtained by the addition of an X 2 dimer ( X = B, Al, Ga, C, Si, Ge, N, P, As, O, S, and Se) to the zigzag (6, 0), (7, 0), and (8, 0) and armchair (4, 4), (5, 5), (6, 6) single‐walled carbon nanotubes (SWCNTs). Two different orientations for X 2 ad‐dimer defects were considered. According to our results, defect formation energies depend strongly on the nanotube diameter and the orientation of the defect. Moreover, it was found that defect formation energies of the X 2 ad‐dimer‐defective SWCNTs depend upon the nature of X–X, being in the series of B/C/N/O (first row atoms) < Ga/Ge/As/Se (third‐row atoms) < Al/Si/P/S (second‐row atoms). X 2 ad‐dimer defects reduce the HOMO‐LUMO gaps (E g ) of the zigzag (n, 0) SWCNTs by only about 1.06%‐8.53%, while decrease the E g of the armchair (n, n) SWCNTs by about 10.03%‐42.29%, in comparison with those of perfect SWCNTs. Our results indicated that tube diameter has a very slight effect on the adsorption energy of two hydrogen atoms on the exterior sidewalls of XAD‐defective SWCNTs. Moreover, the adsorption of hydrogen atoms on the XAD‐defective armchair SWCNTs is stronger than on the XAD‐defective zigzag ones, depending strongly on the type of ad‐dimer dopants. A decreasing trend is observed for E r / H values as the absolute values of the natural charge of the X atoms increases.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1002/hc.21431
- https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/hc.21431
- OA Status
- bronze
- Cited By
- 2
- References
- 38
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W2884454546
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- OpenAlex ID
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https://openalex.org/W2884454546Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1002/hc.21431Digital Object Identifier
- Title
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Incorporation of topological defects and atomic impurities on the carbon nanotube surface: A DFT study of AD‐dimer defectsWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2018Year of publication
- Publication date
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2018-05-01Full publication date if available
- Authors
-
Maryam Anafcheh, Fereshteh Naderi, Mansour ZahediList of authors in order
- Landing page
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https://doi.org/10.1002/hc.21431Publisher landing page
- PDF URL
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https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/hc.21431Direct link to full text PDF
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YesWhether a free full text is available
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bronzeOpen access status per OpenAlex
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https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/hc.21431Direct OA link when available
- Concepts
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Zigzag, Dimer, Carbon nanotube, Crystallography, Chemistry, Density functional theory, Adsorption, Nanotube, Hydrogen, Impurity, Nanotechnology, Materials science, Computational chemistry, Physical chemistry, Geometry, Organic chemistry, MathematicsTop concepts (fields/topics) attached by OpenAlex
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2Total citation count in OpenAlex
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2023: 1, 2022: 1Per-year citation counts (last 5 years)
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38Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.A | 219 |
| abstract_inverted_index.E | 148, 225 |
| abstract_inverted_index.H | 228 |
| abstract_inverted_index.X | 17, 21, 62, 97, 124, 240 |
| abstract_inverted_index.a | 173 |
| abstract_inverted_index.g | 133, 149 |
| abstract_inverted_index.r | 226 |
| abstract_inverted_index.(E | 132 |
| abstract_inverted_index.0) | 45, 139 |
| abstract_inverted_index.6) | 53 |
| abstract_inverted_index.B, | 23 |
| abstract_inverted_index.C, | 26 |
| abstract_inverted_index.N, | 29 |
| abstract_inverted_index.O, | 32 |
| abstract_inverted_index.P, | 30 |
| abstract_inverted_index.S, | 33 |
| abstract_inverted_index.We | 1 |
| abstract_inverted_index.an | 16 |
| abstract_inverted_index.as | 230 |
| abstract_inverted_index.by | 12, 141, 156 |
| abstract_inverted_index.in | 108, 159 |
| abstract_inverted_index.is | 203, 222 |
| abstract_inverted_index.it | 88 |
| abstract_inverted_index.n) | 154 |
| abstract_inverted_index.of | 15, 84, 95, 105, 111, 135, 150, 163, 181, 189, 195, 216, 234, 238 |
| abstract_inverted_index.on | 77, 177, 185, 198, 206, 213 |
| abstract_inverted_index.to | 6, 36, 69 |
| abstract_inverted_index.(4, | 48 |
| abstract_inverted_index.(5, | 50 |
| abstract_inverted_index.(6, | 39, 52 |
| abstract_inverted_index.(7, | 41 |
| abstract_inverted_index.(8, | 44 |
| abstract_inverted_index.(n, | 138, 153 |
| abstract_inverted_index.0), | 40, 42 |
| abstract_inverted_index.4), | 49 |
| abstract_inverted_index.5), | 51 |
| abstract_inverted_index.Al, | 24 |
| abstract_inverted_index.As, | 31 |
| abstract_inverted_index.Ga, | 25 |
| abstract_inverted_index.Ge, | 28 |
| abstract_inverted_index.Our | 166 |
| abstract_inverted_index.Se) | 35 |
| abstract_inverted_index.Si, | 27 |
| abstract_inverted_index.Two | 58 |
| abstract_inverted_index.and | 34, 43, 46, 81 |
| abstract_inverted_index.for | 61, 224 |
| abstract_inverted_index.has | 172 |
| abstract_inverted_index.our | 70 |
| abstract_inverted_index.row | 114 |
| abstract_inverted_index.the | 8, 13, 37, 78, 82, 85, 96, 103, 109, 129, 136, 147, 151, 178, 186, 193, 199, 207, 214, 231, 235, 239 |
| abstract_inverted_index.two | 182 |
| abstract_inverted_index.was | 89 |
| abstract_inverted_index.< | 116, 120 |
| abstract_inverted_index.gaps | 131 |
| abstract_inverted_index.only | 142 |
| abstract_inverted_index.than | 205 |
| abstract_inverted_index.that | 91, 169 |
| abstract_inverted_index.tube | 170 |
| abstract_inverted_index.type | 215 |
| abstract_inverted_index.upon | 102 |
| abstract_inverted_index.very | 174 |
| abstract_inverted_index.were | 66 |
| abstract_inverted_index.with | 161 |
| abstract_inverted_index.about | 143, 157 |
| abstract_inverted_index.atoms | 184, 197, 241 |
| abstract_inverted_index.being | 107 |
| abstract_inverted_index.dimer | 19 |
| abstract_inverted_index.found | 90 |
| abstract_inverted_index.ones, | 210 |
| abstract_inverted_index.those | 162 |
| abstract_inverted_index.trend | 221 |
| abstract_inverted_index.while | 145 |
| abstract_inverted_index.(first | 113 |
| abstract_inverted_index.SWCNTs | 100, 140, 155, 202 |
| abstract_inverted_index.X–X, | 106 |
| abstract_inverted_index.atoms) | 115, 119 |
| abstract_inverted_index.carbon | 55 |
| abstract_inverted_index.charge | 237 |
| abstract_inverted_index.defect | 72, 92 |
| abstract_inverted_index.depend | 75, 101 |
| abstract_inverted_index.effect | 176 |
| abstract_inverted_index.energy | 180 |
| abstract_inverted_index.nature | 104 |
| abstract_inverted_index.reduce | 128 |
| abstract_inverted_index.series | 110 |
| abstract_inverted_index.slight | 175 |
| abstract_inverted_index.values | 229, 233 |
| abstract_inverted_index.zigzag | 38, 137, 209 |
| abstract_inverted_index.B/C/N/O | 112 |
| abstract_inverted_index.SWCNTs. | 165, 191 |
| abstract_inverted_index.applied | 2 |
| abstract_inverted_index.atoms). | 123 |
| abstract_inverted_index.defect. | 86 |
| abstract_inverted_index.defects | 10, 65, 127 |
| abstract_inverted_index.density | 3 |
| abstract_inverted_index.natural | 236 |
| abstract_inverted_index.perfect | 164 |
| abstract_inverted_index.results | 167 |
| abstract_inverted_index.Abstract | 0 |
| abstract_inverted_index.absolute | 232 |
| abstract_inverted_index.addition | 14 |
| abstract_inverted_index.armchair | 47, 152, 201 |
| abstract_inverted_index.decrease | 146 |
| abstract_inverted_index.diameter | 80, 171 |
| abstract_inverted_index.dopants. | 218 |
| abstract_inverted_index.energies | 74, 94 |
| abstract_inverted_index.exterior | 187 |
| abstract_inverted_index.hydrogen | 183, 196 |
| abstract_inverted_index.nanotube | 79 |
| abstract_inverted_index.observed | 223 |
| abstract_inverted_index.obtained | 11 |
| abstract_inverted_index.results, | 71 |
| abstract_inverted_index.stronger | 204 |
| abstract_inverted_index.strongly | 76, 212 |
| abstract_inverted_index.(SWCNTs). | 57 |
| abstract_inverted_index.According | 68 |
| abstract_inverted_index.Al/Si/P/S | 121 |
| abstract_inverted_index.Moreover, | 87, 192 |
| abstract_inverted_index.depending | 211 |
| abstract_inverted_index.different | 59 |
| abstract_inverted_index.formation | 73, 93 |
| abstract_inverted_index.indicated | 168 |
| abstract_inverted_index.nanotubes | 56 |
| abstract_inverted_index.sidewalls | 188 |
| abstract_inverted_index.adsorption | 179, 194 |
| abstract_inverted_index.ad‐dimer | 64, 126, 217 |
| abstract_inverted_index.comparison | 160 |
| abstract_inverted_index.decreasing | 220 |
| abstract_inverted_index.functional | 4 |
| abstract_inverted_index.increases. | 242 |
| abstract_inverted_index.Ga/Ge/As/Se | 117 |
| abstract_inverted_index.HOMO‐LUMO | 130 |
| abstract_inverted_index.considered. | 67 |
| abstract_inverted_index.investigate | 7 |
| abstract_inverted_index.orientation | 83 |
| abstract_inverted_index.(third‐row | 118 |
| abstract_inverted_index.calculations | 5 |
| abstract_inverted_index.orientations | 60 |
| abstract_inverted_index.(second‐row | 122 |
| abstract_inverted_index.7‐5‐5‐7 | 9 |
| abstract_inverted_index.1.06%‐8.53%, | 144 |
| abstract_inverted_index.XAD‐defective | 190, 200, 208 |
| abstract_inverted_index.single‐walled | 54 |
| abstract_inverted_index.10.03%‐42.29%, | 158 |
| abstract_inverted_index.ad‐dimer‐defective | 99 |
| cited_by_percentile_year.max | 94 |
| cited_by_percentile_year.min | 89 |
| countries_distinct_count | 1 |
| institutions_distinct_count | 3 |
| citation_normalized_percentile.value | 0.06415339 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |