Energetics of pure and doped helium droplets - application to interpreting pick-up experiments
We use helium density functional theory to calculate the energies of spherically symmetric 4He helium droplets both with and without heteroatom dopants. Self-consistent calculations using an imaginary time propagation method are used to compute structural and energetic properties of these droplets r...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2017-09-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4991023 |
| _version_ | 1819083004170993664 |
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| author | Matthew Dutra Robert Hinde |
| author_facet | Matthew Dutra Robert Hinde |
| author_sort | Matthew Dutra |
| collection | DOAJ |
| description | We use helium density functional theory to calculate the energies of spherically symmetric 4He helium droplets both with and without heteroatom dopants. Self-consistent calculations using an imaginary time propagation method are used to compute structural and energetic properties of these droplets ranging in size from 50 to 9500 atoms. Particular attention is given to the solvation energies of the resident dopant atoms, as these values play an important role in experimental superfluid helium calorimetry techniques. We also suggest a method of predicting new droplet size distributions following dopant pickup using the chemical potential values obtained from our calculations. |
| first_indexed | 2024-12-21T20:25:40Z |
| format | Article |
| id | doaj.art-9edc4213403b4a71b2306412b1f41619 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-12-21T20:25:40Z |
| publishDate | 2017-09-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-9edc4213403b4a71b2306412b1f416192022-12-21T18:51:24ZengAIP Publishing LLCAIP Advances2158-32262017-09-0179095015095015-2010.1063/1.4991023046709ADVEnergetics of pure and doped helium droplets - application to interpreting pick-up experimentsMatthew Dutra0Robert Hinde1Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996-1600, USADepartment of Chemistry, University of Tennessee, Knoxville, Tennessee 37996-1600, USAWe use helium density functional theory to calculate the energies of spherically symmetric 4He helium droplets both with and without heteroatom dopants. Self-consistent calculations using an imaginary time propagation method are used to compute structural and energetic properties of these droplets ranging in size from 50 to 9500 atoms. Particular attention is given to the solvation energies of the resident dopant atoms, as these values play an important role in experimental superfluid helium calorimetry techniques. We also suggest a method of predicting new droplet size distributions following dopant pickup using the chemical potential values obtained from our calculations.http://dx.doi.org/10.1063/1.4991023 |
| spellingShingle | Matthew Dutra Robert Hinde Energetics of pure and doped helium droplets - application to interpreting pick-up experiments AIP Advances |
| title | Energetics of pure and doped helium droplets - application to interpreting pick-up experiments |
| title_full | Energetics of pure and doped helium droplets - application to interpreting pick-up experiments |
| title_fullStr | Energetics of pure and doped helium droplets - application to interpreting pick-up experiments |
| title_full_unstemmed | Energetics of pure and doped helium droplets - application to interpreting pick-up experiments |
| title_short | Energetics of pure and doped helium droplets - application to interpreting pick-up experiments |
| title_sort | energetics of pure and doped helium droplets application to interpreting pick up experiments |
| url | http://dx.doi.org/10.1063/1.4991023 |
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