Quasi-planar elemental clusters in pair interactions approximation
The pair-interactions approximation, when applied to describe elemental clusters, only takes into account bonding between neighboring atoms. According to this approach, isomers of wrapped forms of 2D clusters – nanotubular and fullerene-like structures – and truly 3D clusters, are generally expected...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
De Gruyter
2016-01-01
|
| Series: | Open Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1515/phys-2016-0070 |
| _version_ | 1818735450653720576 |
|---|---|
| author | Chkhartishvili Levan |
| author_facet | Chkhartishvili Levan |
| author_sort | Chkhartishvili Levan |
| collection | DOAJ |
| description | The pair-interactions approximation, when applied to describe elemental clusters, only takes into account bonding between neighboring atoms. According to this approach, isomers of wrapped forms of 2D clusters – nanotubular and fullerene-like structures – and truly 3D clusters, are generally expected to be more stable than their quasi-planar counterparts. This is because quasi-planar clusters contain more peripheral atoms with dangling bonds and, correspondingly, fewer atoms with saturated bonds. However, the differences in coordination numbers between central and peripheral atoms lead to the polarization of bonds. The related corrections to the molar binding energy can make small, quasi-planar clusters more stable than their 2D wrapped allotropes and 3D isomers. The present work provides a general theoretical frame for studying the relative stability of small elemental clusters within the pair interactions approximation. |
| first_indexed | 2024-12-18T00:21:27Z |
| format | Article |
| id | doaj.art-5b67cdcea3fb4afaa2e91562d3fd6f0e |
| institution | Directory Open Access Journal |
| issn | 2391-5471 |
| language | English |
| last_indexed | 2024-12-18T00:21:27Z |
| publishDate | 2016-01-01 |
| publisher | De Gruyter |
| record_format | Article |
| series | Open Physics |
| spelling | doaj.art-5b67cdcea3fb4afaa2e91562d3fd6f0e2022-12-21T21:27:19ZengDe GruyterOpen Physics2391-54712016-01-0114161762010.1515/phys-2016-0070phys-2016-0070Quasi-planar elemental clusters in pair interactions approximationChkhartishvili Levan0 Department of Engineering Physics, Georgian Technical University, Tbilisi, GeorgiaThe pair-interactions approximation, when applied to describe elemental clusters, only takes into account bonding between neighboring atoms. According to this approach, isomers of wrapped forms of 2D clusters – nanotubular and fullerene-like structures – and truly 3D clusters, are generally expected to be more stable than their quasi-planar counterparts. This is because quasi-planar clusters contain more peripheral atoms with dangling bonds and, correspondingly, fewer atoms with saturated bonds. However, the differences in coordination numbers between central and peripheral atoms lead to the polarization of bonds. The related corrections to the molar binding energy can make small, quasi-planar clusters more stable than their 2D wrapped allotropes and 3D isomers. The present work provides a general theoretical frame for studying the relative stability of small elemental clusters within the pair interactions approximation.https://doi.org/10.1515/phys-2016-0070atomic clustersbonds polaritymolar binding energyrelative stabilitypair interactions approximation61.46.bc |
| spellingShingle | Chkhartishvili Levan Quasi-planar elemental clusters in pair interactions approximation Open Physics atomic clusters bonds polarity molar binding energy relative stability pair interactions approximation 61.46.bc |
| title | Quasi-planar elemental clusters in pair interactions approximation |
| title_full | Quasi-planar elemental clusters in pair interactions approximation |
| title_fullStr | Quasi-planar elemental clusters in pair interactions approximation |
| title_full_unstemmed | Quasi-planar elemental clusters in pair interactions approximation |
| title_short | Quasi-planar elemental clusters in pair interactions approximation |
| title_sort | quasi planar elemental clusters in pair interactions approximation |
| topic | atomic clusters bonds polarity molar binding energy relative stability pair interactions approximation 61.46.bc |
| url | https://doi.org/10.1515/phys-2016-0070 |
| work_keys_str_mv | AT chkhartishvililevan quasiplanarelementalclustersinpairinteractionsapproximation |