dorsal/arxiv
View SchemaStructure and energetics of helium adsorption on nanosurfaces
| Authors | Patrick Huang, Heather D. Whitley, K. Birgitta Whaley |
|---|---|
| Categories | |
| ArXiv ID | physics/0311085 |
| URL | https://arxiv.org/abs/physics/0311085 |
| DOI | 10.1023/B:JOLT.0000012565.54363.64 |
Abstract
The ground and excited state properties of small helium clusters, 4He_N, containing nanoscale (~3-10 Angstroms) planar aromatic molecules have been studied with quantum Monte Carlo methods. Ground state structures and energies are obtained from importance-sampled, rigid-body diffusion Monte Carlo. Excited state energies due to helium vibrational motion are evaluated using the projection operator, imaginary time spectral evolution technique. We examine the adsorption of N helium atoms (N less than or equal to 24) on a series of planar aromatic molecules (benzene, naphthalene, anthracene, tetracene, phthalocyanine). The first layer of helium atoms is well-localized on the molecule surface, and we find well-defined localized excitations due to in-plane vibrational motion of helium on the molecule surface. We discuss the implications of these confined excitations for the molecule spectroscopy.
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"abstract": "The ground and excited state properties of small helium clusters, 4He_N,\ncontaining nanoscale (~3-10 Angstroms) planar aromatic molecules have been\nstudied with quantum Monte Carlo methods. Ground state structures and energies\nare obtained from importance-sampled, rigid-body diffusion Monte Carlo. Excited\nstate energies due to helium vibrational motion are evaluated using the\nprojection operator, imaginary time spectral evolution technique. We examine\nthe adsorption of N helium atoms (N less than or equal to 24) on a series of\nplanar aromatic molecules (benzene, naphthalene, anthracene, tetracene,\nphthalocyanine). The first layer of helium atoms is well-localized on the\nmolecule surface, and we find well-defined localized excitations due to\nin-plane vibrational motion of helium on the molecule surface. We discuss the\nimplications of these confined excitations for the molecule spectroscopy.",
"arxiv_id": "physics/0311085",
"authors": [
"Patrick Huang",
"Heather D. Whitley",
"K. Birgitta Whaley"
],
"categories": [
"physics.chem-ph",
"cond-mat",
"physics.atm-clus"
],
"doi": "10.1023/B:JOLT.0000012565.54363.64",
"title": "Structure and energetics of helium adsorption on nanosurfaces",
"url": "https://arxiv.org/abs/physics/0311085"
},
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