DOI: 10.1063/1.446606. Surface self-diffusion constants at low temperature: Monte Carlo transition state theory with importance sampling

Surface self-diffusion constants at low temperature: Monte Carlo transition state theory with importance sampling

10.1063/1.446606

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We present an importance-sampling method which, when combined with a Monte Carlo procedure for evaluating transition state theory rates, allows computation of classically exact, transition state theory surface diffusion constants at arbitrarily low temperature. In the importance-sampling method, a weighting factor is applied to the transition state region, and Metropolis steps are chosen from a special distribution which facilitates transfer between the two important regions of configuration space: the binding site minimum and the saddle point between two binding sites. We apply the method to the diffusion of Rh on Rh(111) and Rh on Rh(100), in the temperature range of existing field ion microscope experiments.

Bibliography

Voter, A. F., & Doll, J. D. (1984). Surface self-diffusion constants at low temperature: Monte Carlo transition state theory with importance sampling. The Journal of Chemical Physics, 80(11), 5814â5817.

Authors 2

Arthur F. Voter (first)
Jimmie D. Doll (additional)

References 8 Referenced 32

{'key': '2024021000483459500_r1', 'first-page': '5842', 'volume': '80', 'year': '1984', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1984)
10.1063/1.1699114 / J. Chem. Phys. (1953)
{'key': '2024021000483459500_r3'}
10.1063/1.443630 / J. Chem. Phys. (1982)
10.1002/pssa.2210300223 / Status Solidi A (1975)
10.1063/1.1680781 / J. Chem. Phys. (1974)
{'key': '2024021000483459500_r7'}
10.1080/10408438108243637 / CRC Crit. Rev. Solid State Mater. Sci. (1981)

Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 12:18 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 9:06 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 7:34 p.m.)
Issued	41 years, 2 months ago (June 1, 1984)
Published	41 years, 2 months ago (June 1, 1984)
Published Print	41 years, 2 months ago (June 1, 1984)

Funders 0

None

BibTeX

@article{Voter_1984, title={Surface self-diffusion constants at low temperature: Monte Carlo transition state theory with importance sampling}, volume={80}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.446606}, DOI={10.1063/1.446606}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Voter, Arthur F. and Doll, Jimmie D.}, year={1984}, month=jun, pages={5814–5817} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        2,
        11
      ]
    ],
    "date-time": "2024-02-11T00:34:22Z",
    "timestamp": 1707611662316
  },
  "reference-count": 8,
  "publisher": "AIP Publishing",
  "issue": "11",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1984,
        6,
        1
      ]
    ]
  },
  "abstract": "<jats:p>We present an importance-sampling method which, when combined with a Monte Carlo procedure for evaluating transition state theory rates, allows computation of classically exact, transition state theory surface diffusion constants at arbitrarily low temperature. In the importance-sampling method, a weighting factor is applied to the transition state region, and Metropolis steps are chosen from a special distribution which facilitates transfer between the two important regions of configuration space: the binding site minimum and the saddle point between two binding sites. We apply the method to the diffusion of Rh on Rh(111) and Rh on Rh(100), in the temperature range of existing field ion microscope experiments.</jats:p>",
  "DOI": "10.1063/1.446606",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2003,
        2,
        28
      ]
    ],
    "date-time": "2003-02-28T17:18:33Z",
    "timestamp": 1046452713000
  },
  "page": "5814-5817",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 32,
  "title": "Surface self-diffusion constants at low temperature: Monte Carlo transition state theory with importance sampling",
  "prefix": "10.1063",
  "volume": "80",
  "author": [
    {
      "given": "Arthur F.",
      "family": "Voter",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545"
        }
      ]
    },
    {
      "given": "Jimmie D.",
      "family": "Doll",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021000483459500_r1",
      "first-page": "5842",
      "volume": "80",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021000483459500_r2",
      "doi-asserted-by": "crossref",
      "first-page": "1087",
      "DOI": "10.1063/1.1699114",
      "volume": "21",
      "year": "1953",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021000483459500_r3"
    },
    {
      "key": "2024021000483459500_r4",
      "doi-asserted-by": "crossref",
      "first-page": "479",
      "DOI": "10.1063/1.443630",
      "volume": "77",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021000483459500_r5",
      "doi-asserted-by": "crossref",
      "first-page": "619",
      "DOI": "10.1002/pssa.2210300223",
      "volume": "30",
      "year": "1975",
      "journal-title": "Status Solidi A"
    },
    {
      "key": "2024021000483459500_r6",
      "doi-asserted-by": "crossref",
      "first-page": "281",
      "DOI": "10.1063/1.1680781",
      "volume": "60",
      "year": "1974",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021000483459500_r7"
    },
    {
      "key": "2024021000483459500_r8",
      "doi-asserted-by": "crossref",
      "first-page": "261",
      "DOI": "10.1080/10408438108243637",
      "volume": "10",
      "year": "1981",
      "journal-title": "CRC Crit. Rev. Solid State Mater. Sci."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/80/11/5814/18947913/5814_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/80/11/5814/18947913/5814_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T02:06:50Z",
    "timestamp": 1707530810000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/80/11/5814/90622/Surface-self-diffusion-constants-at-low"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1984,
        6,
        1
      ]
    ]
  },
  "references-count": 8,
  "journal-issue": {
    "issue": "11",
    "published-print": {
      "date-parts": [
        [
          1984,
          6,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.446606",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1984,
        6,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1984,
        6,
        1
      ]
    ]
  }
}