Size dependent phase stability of carbon nanoparticles: nanodiamond versus fullerenes
Over the past 15 years, a number of studies have reported findings comparing the relative stability of diamond and graphite, at the nanoscale. In light of more recent experimental and theoretical results concerning the transformation of nanodiamonds into carbon-onions, it is considered important to...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
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American Institute of Physics
2003
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| _version_ | 1826269038990327808 |
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| author | Barnard, A Russo, S Snook, I |
| author_facet | Barnard, A Russo, S Snook, I |
| author_sort | Barnard, A |
| collection | OXFORD |
| description | Over the past 15 years, a number of studies have reported findings comparing the relative stability of diamond and graphite, at the nanoscale. In light of more recent experimental and theoretical results concerning the transformation of nanodiamonds into carbon-onions, it is considered important to extend this body of work to included fullerenes. Presented here is a study of the phase stability of carbon nanoparticles, with particular attention given to the relative stability of nanodiamonds and fullerenes. The structural energies have been calculated using density functional theory within the generalized gradient approximation using the Vienna ab initio simulation package, and used to determine the standard heat of formation for respective carbon phases as a function of the number of carbon atoms. Our results show that in contrast to previously reported studies, nanodiamond is not necessarily the stable phase a the nanoscale, but instead occupies a ‘‘window’’ of stability between ~ 1.9 and ~ 5.2 nm. |
| first_indexed | 2024-03-06T21:18:48Z |
| format | Journal article |
| id | oxford-uuid:40bcd496-f671-4bfb-9e18-2d2be6cc3acf |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T21:18:48Z |
| publishDate | 2003 |
| publisher | American Institute of Physics |
| record_format | dspace |
| spelling | oxford-uuid:40bcd496-f671-4bfb-9e18-2d2be6cc3acf2022-03-26T14:39:41ZSize dependent phase stability of carbon nanoparticles: nanodiamond versus fullerenesJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:40bcd496-f671-4bfb-9e18-2d2be6cc3acfMaterials SciencesEnglishOxford University Research Archive - ValetAmerican Institute of Physics2003Barnard, ARusso, SSnook, IOver the past 15 years, a number of studies have reported findings comparing the relative stability of diamond and graphite, at the nanoscale. In light of more recent experimental and theoretical results concerning the transformation of nanodiamonds into carbon-onions, it is considered important to extend this body of work to included fullerenes. Presented here is a study of the phase stability of carbon nanoparticles, with particular attention given to the relative stability of nanodiamonds and fullerenes. The structural energies have been calculated using density functional theory within the generalized gradient approximation using the Vienna ab initio simulation package, and used to determine the standard heat of formation for respective carbon phases as a function of the number of carbon atoms. Our results show that in contrast to previously reported studies, nanodiamond is not necessarily the stable phase a the nanoscale, but instead occupies a ‘‘window’’ of stability between ~ 1.9 and ~ 5.2 nm. |
| spellingShingle | Materials Sciences Barnard, A Russo, S Snook, I Size dependent phase stability of carbon nanoparticles: nanodiamond versus fullerenes |
| title | Size dependent phase stability of carbon nanoparticles: nanodiamond versus fullerenes |
| title_full | Size dependent phase stability of carbon nanoparticles: nanodiamond versus fullerenes |
| title_fullStr | Size dependent phase stability of carbon nanoparticles: nanodiamond versus fullerenes |
| title_full_unstemmed | Size dependent phase stability of carbon nanoparticles: nanodiamond versus fullerenes |
| title_short | Size dependent phase stability of carbon nanoparticles: nanodiamond versus fullerenes |
| title_sort | size dependent phase stability of carbon nanoparticles nanodiamond versus fullerenes |
| topic | Materials Sciences |
| work_keys_str_mv | AT barnarda sizedependentphasestabilityofcarbonnanoparticlesnanodiamondversusfullerenes AT russos sizedependentphasestabilityofcarbonnanoparticlesnanodiamondversusfullerenes AT snooki sizedependentphasestabilityofcarbonnanoparticlesnanodiamondversusfullerenes |