DOI: 10.1063/1.445411. Density-functional theory for solid nitrogen and carbon dioxide at high pressure

Density-functional theory for solid nitrogen and carbon dioxide at high pressure

10.1063/1.445411

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Structural properties of solid N2 and CO2 under pressure have been studied with a recently reported theory. The model allows for calculation of the structure and dissociation energy of molecular crystals, using no empirical parameters where dispersion energy is included as a sum of the pair interactions. Comparison with available low temperature experimental results shows good agreement with average errors in lattice constants of about 1% and in lattice energies of about 6%. Calculations were performed on nitrogen in a number of structures, including the experimentally observed Pa3 (α), P42/mnm (γ), P63/mmc (β), and Pm3n structures, as well as a recently proposed structure with space group R3̄m. The R3̄m structure was found to be more stable than the Pa3 structure at about 10 kbar. Calculations were carried out on carbon dioxide in the Pa3 structure. Comparison of the calculated pressure-volume curves with room temperature experimental curves to 100 kbar shows very close agreement for both N2 and CO2.

Bibliography

LeSar, R., & Gordon, R. G. (1983). Density-functional theory for solid nitrogen and carbon dioxide at high pressure. The Journal of Chemical Physics, 78(8), 4991â4996.

Authors 2

R. LeSar (first)
R. G. Gordon (additional)

References 36 Referenced 45

10.1103/PhysRevB.25.7221 / Phys. Rev. B (1982)
10.1063/1.444271 / J. Chem. Phys. (1982)
{'key': '2024020923212785500_r3'}
10.1063/1.1677649 / J. Chem. Phys. (1972)
10.1063/1.1681610 / J. Chem. Phys. (1974)
10.1063/1.438433 / J. Chem. Phys. (1979)
10.1103/PhysRevB.23.900 / Phys. Rev. B (1981)
10.1016/0009-2614(73)80469-5 / Chem. Phys. Lett. (1973)
{'key': '2024020923212785500_r7', 'first-page': '2362', 'volume': '61', 'year': '1974', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1974)
10.1063/1.1676384 / J. Chem. Phys. (1971)
10.1063/1.434113 / J. Chem. Phys. (1977)
10.1016/0370-1573(76)90032-6 / Phys. Rep. (1976)
10.1107/S0567740881002070 / Acta Crystallogr. Sect. B (1981)
10.1063/1.1725956 / J. Chem. Phys. (1964)
{'key': '2024020923212785500_r13', 'first-page': '493', 'volume': '10', 'year': '1979', 'journal-title': 'High Temp.-High Pressures'} / High Temp.-High Pressures (1979)
10.1016/0038-1098(79)91073-1 / Solid State Commun. (1979)
10.1139/p81-068 / Can. J. Phys. (1981)
{'key': '2024020923212785500_r16'}
10.1103/PhysRevB.26.5996 / Phys. Rev. B (1982)
10.1016/0092-640X(74)90006-0 / At. Data Nucl. Data Tables (1974)
10.1002/pssb.19680260209 / Phys. Status Solidi (1968)
{'key': '2024020923212785500_r20', 'first-page': '389', 'volume': '26', 'year': '1968', 'journal-title': 'Sov. Phys. JETP'} / Sov. Phys. JETP (1968)
{'key': '2024020923212785500_r21'}
10.1139/p71-347 / Can. J. Phys. (1971)
10.1063/1.1731281 / J. Chem. Phys. (1960)
{'key': '2024020923212785500_r24', 'first-page': '1963', 'volume': '23', 'year': '1955', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1955)
10.1063/1.443828 / J. Chem. Phys. (1982)
{'key': '2024020923212785500_r26'}
{'key': '2024020923212785500_r27'}
10.1063/1.439557 / J. Chem. Phys. (1980)
{'key': '2024020923212785500_r29'}
{'key': '2024020923212785500_r30', 'first-page': '897', 'volume': '6', 'year': '1938', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1938)
10.1088/0022-3700/10/17/002 / J. Phys. B (1977)
10.1002/pssb.2220440104 / Phys. Status Solidi B (1971)
10.1063/1.438435 / J. Chem. Phys. (1979)
10.1063/1.438434 / J. Chem. Phys. (1979)

Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 11:47 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 7:52 p.m.)
Indexed	1 month, 3 weeks ago (July 1, 2025, 8:47 a.m.)
Issued	42 years, 4 months ago (April 15, 1983)
Published	42 years, 4 months ago (April 15, 1983)
Published Print	42 years, 4 months ago (April 15, 1983)

Funders 0

None

BibTeX

@article{LeSar_1983, title={Density-functional theory for solid nitrogen and carbon dioxide at high pressure}, volume={78}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.445411}, DOI={10.1063/1.445411}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={LeSar, R. and Gordon, R. G.}, year={1983}, month=apr, pages={4991–4996} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        7,
        1
      ]
    ],
    "date-time": "2025-07-01T12:47:15Z",
    "timestamp": 1751374035645
  },
  "reference-count": 36,
  "publisher": "AIP Publishing",
  "issue": "8",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1983,
        4,
        15
      ]
    ]
  },
  "abstract": "<jats:p>Structural properties of solid N2 and CO2 under pressure have been studied with a recently reported theory. The model allows for calculation of the structure and dissociation energy of molecular crystals, using no empirical parameters where dispersion energy is included as a sum of the pair interactions. Comparison with available low temperature experimental results shows good agreement with average errors in lattice constants of about 1% and in lattice energies of about 6%. Calculations were performed on nitrogen in a number of structures, including the experimentally observed Pa3 (\u03b1), P42/mnm (\u03b3), P63/mmc (\u03b2), and Pm3n structures, as well as a recently proposed structure with space group R3\u0304m. The R3\u0304m structure was found to be more stable than the Pa3 structure at about 10 kbar. Calculations were carried out on carbon dioxide in the Pa3 structure. Comparison of the calculated pressure-volume curves with room temperature experimental curves to 100 kbar shows very close agreement for both N2 and CO2.</jats:p>",
  "DOI": "10.1063/1.445411",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2003,
        2,
        28
      ]
    ],
    "date-time": "2003-02-28T16:47:06Z",
    "timestamp": 1046450826000
  },
  "page": "4991-4996",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 45,
  "title": "Density-functional theory for solid nitrogen and carbon dioxide at high pressure",
  "prefix": "10.1063",
  "volume": "78",
  "author": [
    {
      "given": "R.",
      "family": "LeSar",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Los Alamos National Laboratory, University of California, Los Alamos, New Mexico 87545"
        }
      ]
    },
    {
      "given": "R. G.",
      "family": "Gordon",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020923212785500_r1",
      "doi-asserted-by": "crossref",
      "first-page": "7221",
      "DOI": "10.1103/PhysRevB.25.7221",
      "volume": "25",
      "year": "1982",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020923212785500_r2",
      "doi-asserted-by": "crossref",
      "first-page": "3682",
      "DOI": "10.1063/1.444271",
      "volume": "77",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020923212785500_r3"
    },
    {
      "key": "2024020923212785500_r4",
      "doi-asserted-by": "crossref",
      "first-page": "3122",
      "DOI": "10.1063/1.1677649",
      "volume": "56",
      "year": "1972",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020923212785500_r4a",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1063/1.1681610",
      "volume": "61",
      "year": "1974",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020923212785500_r4b",
      "doi-asserted-by": "crossref",
      "first-page": "1325",
      "DOI": "10.1063/1.438433",
      "volume": "71",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020923212785500_r5",
      "doi-asserted-by": "crossref",
      "first-page": "900",
      "DOI": "10.1103/PhysRevB.23.900",
      "volume": "23",
      "year": "1981",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020923212785500_r6",
      "doi-asserted-by": "crossref",
      "first-page": "574",
      "DOI": "10.1016/0009-2614(73)80469-5",
      "volume": "18",
      "year": "1973",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020923212785500_r7",
      "first-page": "2362",
      "volume": "61",
      "year": "1974",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020923212785500_r8",
      "doi-asserted-by": "crossref",
      "first-page": "2126",
      "DOI": "10.1063/1.1676384",
      "volume": "55",
      "year": "1971",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020923212785500_r9",
      "doi-asserted-by": "crossref",
      "first-page": "1496",
      "DOI": "10.1063/1.434113",
      "volume": "66",
      "year": "1977",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020923212785500_r10",
      "doi-asserted-by": "crossref",
      "first-page": "89",
      "DOI": "10.1016/0370-1573(76)90032-6",
      "volume": "27",
      "year": "1976",
      "journal-title": "Phys. Rep."
    },
    {
      "key": "2024020923212785500_r11",
      "doi-asserted-by": "crossref",
      "first-page": "8",
      "DOI": "10.1107/S0567740881002070",
      "volume": "37",
      "year": "1981",
      "journal-title": "Acta Crystallogr. Sect. B"
    },
    {
      "key": "2024020923212785500_r12",
      "doi-asserted-by": "crossref",
      "first-page": "756",
      "DOI": "10.1063/1.1725956",
      "volume": "41",
      "year": "1964",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020923212785500_r13",
      "first-page": "493",
      "volume": "10",
      "year": "1979",
      "journal-title": "High Temp.-High Pressures"
    },
    {
      "key": "2024020923212785500_r14",
      "doi-asserted-by": "crossref",
      "first-page": "131",
      "DOI": "10.1016/0038-1098(79)91073-1",
      "volume": "32",
      "year": "1979",
      "journal-title": "Solid State Commun."
    },
    {
      "key": "2024020923212785500_r15",
      "doi-asserted-by": "crossref",
      "first-page": "530",
      "DOI": "10.1139/p81-068",
      "volume": "59",
      "year": "1981",
      "journal-title": "Can. J. Phys."
    },
    {
      "key": "2024020923212785500_r16"
    },
    {
      "key": "2024020923212785500_r17",
      "doi-asserted-by": "crossref",
      "first-page": "5996",
      "DOI": "10.1103/PhysRevB.26.5996",
      "volume": "26",
      "year": "1982",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020923212785500_r18",
      "doi-asserted-by": "crossref",
      "first-page": "339",
      "DOI": "10.1016/0092-640X(74)90006-0",
      "volume": "13",
      "year": "1974",
      "journal-title": "At. Data Nucl. Data Tables"
    },
    {
      "key": "2024020923212785500_r19",
      "doi-asserted-by": "crossref",
      "first-page": "453",
      "DOI": "10.1002/pssb.19680260209",
      "volume": "26",
      "year": "1968",
      "journal-title": "Phys. Status Solidi"
    },
    {
      "key": "2024020923212785500_r20",
      "first-page": "389",
      "volume": "26",
      "year": "1968",
      "journal-title": "Sov. Phys. JETP"
    },
    {
      "key": "2024020923212785500_r21"
    },
    {
      "key": "2024020923212785500_r22",
      "doi-asserted-by": "crossref",
      "first-page": "2898",
      "DOI": "10.1139/p71-347",
      "volume": "49",
      "year": "1971",
      "journal-title": "Can. J. Phys."
    },
    {
      "key": "2024020923212785500_r23",
      "doi-asserted-by": "crossref",
      "first-page": "882",
      "DOI": "10.1063/1.1731281",
      "volume": "33",
      "year": "1960",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020923212785500_r24",
      "first-page": "1963",
      "volume": "23",
      "year": "1955",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020923212785500_r25",
      "doi-asserted-by": "crossref",
      "first-page": "6255",
      "DOI": "10.1063/1.443828",
      "volume": "77",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020923212785500_r26"
    },
    {
      "key": "2024020923212785500_r27"
    },
    {
      "key": "2024020923212785500_r28",
      "doi-asserted-by": "crossref",
      "first-page": "3216",
      "DOI": "10.1063/1.439557",
      "volume": "72",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020923212785500_r29"
    },
    {
      "key": "2024020923212785500_r30",
      "first-page": "897",
      "volume": "6",
      "year": "1938",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020923212785500_r31",
      "doi-asserted-by": "crossref",
      "first-page": "L647",
      "DOI": "10.1088/0022-3700/10/17/002",
      "volume": "10",
      "year": "1977",
      "journal-title": "J. Phys. B"
    },
    {
      "key": "2024020923212785500_r32",
      "doi-asserted-by": "crossref",
      "first-page": "39",
      "DOI": "10.1002/pssb.2220440104",
      "volume": "44",
      "year": "1971",
      "journal-title": "Phys. Status Solidi B"
    },
    {
      "key": "2024020923212785500_r33",
      "doi-asserted-by": "crossref",
      "first-page": "1353",
      "DOI": "10.1063/1.438435",
      "volume": "71",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020923212785500_r34",
      "doi-asserted-by": "crossref",
      "first-page": "1340",
      "DOI": "10.1063/1.438434",
      "volume": "71",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/78/8/4991/18941466/4991_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/78/8/4991/18941466/4991_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T00:52:36Z",
    "timestamp": 1707526356000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/78/8/4991/770668/Density-functional-theory-for-solid-nitrogen-and"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1983,
        4,
        15
      ]
    ]
  },
  "references-count": 36,
  "journal-issue": {
    "issue": "8",
    "published-print": {
      "date-parts": [
        [
          1983,
          4,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.445411",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1983,
        4,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1983,
        4,
        15
      ]
    ]
  }
}