The combined inelastic neutron scattering and solid state DFT study of hydrogen atoms dynamics in a highly ordered kaolinite View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2010-02-11

AUTHORS

Ľubomír Smrčok, Daniel Tunega, Anibal Javier Ramirez-Cuesta, Eva Scholtzová

ABSTRACT

The dynamics of the hydrogen atoms in the highly ordered kaolinite was studied by vibrational spectroscopy based on inelastic neutron scattering method with the focus on the spectral region of 100–1,250 cm−1. The experimental spectrum was interpreted by means of the solid state density functional theory calculations covering both normal mode analysis and molecular dynamics going beyond the harmonic approximation. The Al–O–H bending modes were found to be spread over the large interval of 100–1,100 cm−1, with the dominant contributions located between 800 and 1,100 cm-1. The shapes of the individual hydrogen spectra depend on the strengths of the individual interlayer O–H···O hydrogen bonds involving the inner surface hydroxyl groups. The modes assigned to the in-plane movements of the respective hydrogen atoms are well-defined and always appear on the top of the intervals of energy transfer. In contrast, the modes generated by the out-of-plane movements are spread over large intervals of energies spanning down to the region of external (lattice) modes. More... »

PAGES

571-579

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00269-010-0358-3

DOI

http://dx.doi.org/10.1007/s00269-010-0358-3

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1012120093


Indexing Status Check whether this publication has been indexed by Scopus and Web Of Science using the SN Indexing Status Tool
Incoming Citations Browse incoming citations for this publication using opencitations.net

JSON-LD is the canonical representation for SciGraph data.

TIP: You can open this SciGraph record using an external JSON-LD service: JSON-LD Playground Google SDTT

[
  {
    "@context": "https://springernature.github.io/scigraph/jsonld/sgcontext.json", 
    "about": [
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/04", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Earth Sciences", 
        "type": "DefinedTerm"
      }, 
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/09", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Engineering", 
        "type": "DefinedTerm"
      }, 
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/0402", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Geochemistry", 
        "type": "DefinedTerm"
      }, 
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/0912", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Materials Engineering", 
        "type": "DefinedTerm"
      }
    ], 
    "author": [
      {
        "affiliation": {
          "alternateName": "Institute of Inorganic Chemistry, Slovak Academy of Sciences, D\u00fabravsk\u00e1 cesta 9, 845 36, Bratislava, Slovak Republic", 
          "id": "http://www.grid.ac/institutes/grid.424993.1", 
          "name": [
            "Institute of Inorganic Chemistry, Slovak Academy of Sciences, D\u00fabravsk\u00e1 cesta 9, 845 36, Bratislava, Slovak Republic"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Smr\u010dok", 
        "givenName": "\u013dubom\u00edr", 
        "id": "sg:person.01161236022.35", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01161236022.35"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Institute of Soil Research, University of Natural Resources and Applied Life Sciences, Peter Jordan Strasse 82, 1190, Vienna, Austria", 
          "id": "http://www.grid.ac/institutes/grid.5173.0", 
          "name": [
            "Institute of Inorganic Chemistry, Slovak Academy of Sciences, D\u00fabravsk\u00e1 cesta 9, 845 36, Bratislava, Slovak Republic", 
            "Institute of Soil Research, University of Natural Resources and Applied Life Sciences, Peter Jordan Strasse 82, 1190, Vienna, Austria"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Tunega", 
        "givenName": "Daniel", 
        "id": "sg:person.012202631161.24", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.012202631161.24"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "ISIS Facility, STFC, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, OX11 0QX, Didcot, UK", 
          "id": "http://www.grid.ac/institutes/grid.76978.37", 
          "name": [
            "ISIS Facility, STFC, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, OX11 0QX, Didcot, UK"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Ramirez-Cuesta", 
        "givenName": "Anibal Javier", 
        "id": "sg:person.0641604130.98", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0641604130.98"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Institute of Inorganic Chemistry, Slovak Academy of Sciences, D\u00fabravsk\u00e1 cesta 9, 845 36, Bratislava, Slovak Republic", 
          "id": "http://www.grid.ac/institutes/grid.424993.1", 
          "name": [
            "Institute of Inorganic Chemistry, Slovak Academy of Sciences, D\u00fabravsk\u00e1 cesta 9, 845 36, Bratislava, Slovak Republic"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Scholtzov\u00e1", 
        "givenName": "Eva", 
        "id": "sg:person.0742052327.28", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0742052327.28"
        ], 
        "type": "Person"
      }
    ], 
    "citation": [
      {
        "id": "sg:pub.10.1346/ccmn.1999.0470411", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1065020516", 
          "https://doi.org/10.1346/ccmn.1999.0470411"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1346/ccmn.2010.0580105", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1022970968", 
          "https://doi.org/10.1346/ccmn.2010.0580105"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1346/ccmn.2008.0560408", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1021066618", 
          "https://doi.org/10.1346/ccmn.2008.0560408"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1346/ccmn.1998.0460307", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1065020417", 
          "https://doi.org/10.1346/ccmn.1998.0460307"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1346/000986002761002676", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1065017381", 
          "https://doi.org/10.1346/000986002761002676"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1346/ccmn.2009.0570106", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1042174013", 
          "https://doi.org/10.1346/ccmn.2009.0570106"
        ], 
        "type": "CreativeWork"
      }
    ], 
    "datePublished": "2010-02-11", 
    "datePublishedReg": "2010-02-11", 
    "description": "The dynamics of the hydrogen atoms in the highly ordered kaolinite was studied by vibrational spectroscopy based on inelastic neutron scattering method with the focus on the spectral region of 100\u20131,250\u00a0cm\u22121. The experimental spectrum was interpreted by means of the solid state density functional theory calculations covering both normal mode analysis and molecular dynamics going beyond the harmonic approximation. The Al\u2013O\u2013H bending modes were found to be spread over the large interval of 100\u20131,100\u00a0cm\u22121, with the dominant contributions located between 800 and 1,100\u00a0cm-1. The shapes of the individual hydrogen spectra depend on the strengths of the individual interlayer O\u2013H\u00b7\u00b7\u00b7O hydrogen bonds involving the inner surface hydroxyl groups. The modes assigned to the in-plane movements of the respective hydrogen atoms are well-defined and always appear on the top of the intervals of energy transfer. In contrast, the modes generated by the out-of-plane movements are spread over large intervals of energies spanning down to the region of external (lattice) modes.", 
    "genre": "article", 
    "id": "sg:pub.10.1007/s00269-010-0358-3", 
    "isAccessibleForFree": false, 
    "isFundedItemOf": [
      {
        "id": "sg:grant.4361998", 
        "type": "MonetaryGrant"
      }
    ], 
    "isPartOf": [
      {
        "id": "sg:journal.1052149", 
        "issn": [
          "0342-1791", 
          "1432-2021"
        ], 
        "name": "Physics and Chemistry of Minerals", 
        "publisher": "Springer Nature", 
        "type": "Periodical"
      }, 
      {
        "issueNumber": "8", 
        "type": "PublicationIssue"
      }, 
      {
        "type": "PublicationVolume", 
        "volumeNumber": "37"
      }
    ], 
    "keywords": [
      "solid-state DFT study", 
      "inelastic neutron scattering", 
      "combined inelastic neutron scattering", 
      "hydrogen atoms", 
      "inelastic neutron scattering method", 
      "solid-state density functional theory calculations", 
      "respective hydrogen atoms", 
      "neutron scattering method", 
      "density functional theory calculations", 
      "surface hydroxyl groups", 
      "functional theory calculations", 
      "neutron scattering", 
      "experimental spectra", 
      "spectral region", 
      "hydrogen spectrum", 
      "scattering method", 
      "dominant contribution", 
      "inner surface hydroxyl groups", 
      "energy transfer", 
      "interlayer O", 
      "vibrational spectroscopy", 
      "theory calculations", 
      "harmonic approximation", 
      "DFT study", 
      "normal mode analysis", 
      "hydrogen bonds", 
      "hydroxyl groups", 
      "molecular dynamics", 
      "large interval", 
      "external modes", 
      "atoms", 
      "spectra", 
      "plane movement", 
      "mode analysis", 
      "mode", 
      "scattering", 
      "dynamics", 
      "kaolinite", 
      "spectroscopy", 
      "energy", 
      "bonds", 
      "calculations", 
      "hydrogen", 
      "approximation", 
      "region", 
      "al", 
      "transfer", 
      "shape", 
      "top", 
      "contribution", 
      "strength", 
      "means", 
      "method", 
      "contrast", 
      "interval", 
      "group", 
      "analysis", 
      "study", 
      "movement", 
      "focus"
    ], 
    "name": "The combined inelastic neutron scattering and solid state DFT study of hydrogen atoms dynamics in a highly ordered kaolinite", 
    "pagination": "571-579", 
    "productId": [
      {
        "name": "dimensions_id", 
        "type": "PropertyValue", 
        "value": [
          "pub.1012120093"
        ]
      }, 
      {
        "name": "doi", 
        "type": "PropertyValue", 
        "value": [
          "10.1007/s00269-010-0358-3"
        ]
      }
    ], 
    "sameAs": [
      "https://doi.org/10.1007/s00269-010-0358-3", 
      "https://app.dimensions.ai/details/publication/pub.1012120093"
    ], 
    "sdDataset": "articles", 
    "sdDatePublished": "2022-11-24T20:53", 
    "sdLicense": "https://scigraph.springernature.com/explorer/license/", 
    "sdPublisher": {
      "name": "Springer Nature - SN SciGraph project", 
      "type": "Organization"
    }, 
    "sdSource": "s3://com-springernature-scigraph/baseset/20221124/entities/gbq_results/article/article_498.jsonl", 
    "type": "ScholarlyArticle", 
    "url": "https://doi.org/10.1007/s00269-010-0358-3"
  }
]
 

Download the RDF metadata as:  json-ld nt turtle xml License info

HOW TO GET THIS DATA PROGRAMMATICALLY:

JSON-LD is a popular format for linked data which is fully compatible with JSON.

curl -H 'Accept: application/ld+json' 'https://scigraph.springernature.com/pub.10.1007/s00269-010-0358-3'

N-Triples is a line-based linked data format ideal for batch operations.

curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.1007/s00269-010-0358-3'

Turtle is a human-readable linked data format.

curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/s00269-010-0358-3'

RDF/XML is a standard XML format for linked data.

curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/s00269-010-0358-3'


 

This table displays all metadata directly associated to this object as RDF triples.

179 TRIPLES      21 PREDICATES      92 URIs      76 LITERALS      6 BLANK NODES

Subject Predicate Object
1 sg:pub.10.1007/s00269-010-0358-3 schema:about anzsrc-for:04
2 anzsrc-for:0402
3 anzsrc-for:09
4 anzsrc-for:0912
5 schema:author N097dc60281784588b7807522ce2644df
6 schema:citation sg:pub.10.1346/000986002761002676
7 sg:pub.10.1346/ccmn.1998.0460307
8 sg:pub.10.1346/ccmn.1999.0470411
9 sg:pub.10.1346/ccmn.2008.0560408
10 sg:pub.10.1346/ccmn.2009.0570106
11 sg:pub.10.1346/ccmn.2010.0580105
12 schema:datePublished 2010-02-11
13 schema:datePublishedReg 2010-02-11
14 schema:description The dynamics of the hydrogen atoms in the highly ordered kaolinite was studied by vibrational spectroscopy based on inelastic neutron scattering method with the focus on the spectral region of 100–1,250 cm−1. The experimental spectrum was interpreted by means of the solid state density functional theory calculations covering both normal mode analysis and molecular dynamics going beyond the harmonic approximation. The Al–O–H bending modes were found to be spread over the large interval of 100–1,100 cm−1, with the dominant contributions located between 800 and 1,100 cm-1. The shapes of the individual hydrogen spectra depend on the strengths of the individual interlayer O–H···O hydrogen bonds involving the inner surface hydroxyl groups. The modes assigned to the in-plane movements of the respective hydrogen atoms are well-defined and always appear on the top of the intervals of energy transfer. In contrast, the modes generated by the out-of-plane movements are spread over large intervals of energies spanning down to the region of external (lattice) modes.
15 schema:genre article
16 schema:isAccessibleForFree false
17 schema:isPartOf N3e7a0c17746a4ae59d89c11854c8b085
18 Nc3892ba6aa994d20b21afc912e5f5b74
19 sg:journal.1052149
20 schema:keywords DFT study
21 al
22 analysis
23 approximation
24 atoms
25 bonds
26 calculations
27 combined inelastic neutron scattering
28 contrast
29 contribution
30 density functional theory calculations
31 dominant contribution
32 dynamics
33 energy
34 energy transfer
35 experimental spectra
36 external modes
37 focus
38 functional theory calculations
39 group
40 harmonic approximation
41 hydrogen
42 hydrogen atoms
43 hydrogen bonds
44 hydrogen spectrum
45 hydroxyl groups
46 inelastic neutron scattering
47 inelastic neutron scattering method
48 inner surface hydroxyl groups
49 interlayer O
50 interval
51 kaolinite
52 large interval
53 means
54 method
55 mode
56 mode analysis
57 molecular dynamics
58 movement
59 neutron scattering
60 neutron scattering method
61 normal mode analysis
62 plane movement
63 region
64 respective hydrogen atoms
65 scattering
66 scattering method
67 shape
68 solid-state DFT study
69 solid-state density functional theory calculations
70 spectra
71 spectral region
72 spectroscopy
73 strength
74 study
75 surface hydroxyl groups
76 theory calculations
77 top
78 transfer
79 vibrational spectroscopy
80 schema:name The combined inelastic neutron scattering and solid state DFT study of hydrogen atoms dynamics in a highly ordered kaolinite
81 schema:pagination 571-579
82 schema:productId N3d680d255ef243058ff68817609309ea
83 N9b10c9b1c37542ec9177daec705e8766
84 schema:sameAs https://app.dimensions.ai/details/publication/pub.1012120093
85 https://doi.org/10.1007/s00269-010-0358-3
86 schema:sdDatePublished 2022-11-24T20:53
87 schema:sdLicense https://scigraph.springernature.com/explorer/license/
88 schema:sdPublisher Nb38a8eb2370a4c2fa6ea1f803582e2b0
89 schema:url https://doi.org/10.1007/s00269-010-0358-3
90 sgo:license sg:explorer/license/
91 sgo:sdDataset articles
92 rdf:type schema:ScholarlyArticle
93 N097dc60281784588b7807522ce2644df rdf:first sg:person.01161236022.35
94 rdf:rest N40ee26c6fae741cea035e992d2abbc3c
95 N291129334d6345909dd498a2e0d9bf59 rdf:first sg:person.0641604130.98
96 rdf:rest Na92549adf5c145199e9ced3c1effd345
97 N3d680d255ef243058ff68817609309ea schema:name doi
98 schema:value 10.1007/s00269-010-0358-3
99 rdf:type schema:PropertyValue
100 N3e7a0c17746a4ae59d89c11854c8b085 schema:volumeNumber 37
101 rdf:type schema:PublicationVolume
102 N40ee26c6fae741cea035e992d2abbc3c rdf:first sg:person.012202631161.24
103 rdf:rest N291129334d6345909dd498a2e0d9bf59
104 N9b10c9b1c37542ec9177daec705e8766 schema:name dimensions_id
105 schema:value pub.1012120093
106 rdf:type schema:PropertyValue
107 Na92549adf5c145199e9ced3c1effd345 rdf:first sg:person.0742052327.28
108 rdf:rest rdf:nil
109 Nb38a8eb2370a4c2fa6ea1f803582e2b0 schema:name Springer Nature - SN SciGraph project
110 rdf:type schema:Organization
111 Nc3892ba6aa994d20b21afc912e5f5b74 schema:issueNumber 8
112 rdf:type schema:PublicationIssue
113 anzsrc-for:04 schema:inDefinedTermSet anzsrc-for:
114 schema:name Earth Sciences
115 rdf:type schema:DefinedTerm
116 anzsrc-for:0402 schema:inDefinedTermSet anzsrc-for:
117 schema:name Geochemistry
118 rdf:type schema:DefinedTerm
119 anzsrc-for:09 schema:inDefinedTermSet anzsrc-for:
120 schema:name Engineering
121 rdf:type schema:DefinedTerm
122 anzsrc-for:0912 schema:inDefinedTermSet anzsrc-for:
123 schema:name Materials Engineering
124 rdf:type schema:DefinedTerm
125 sg:grant.4361998 http://pending.schema.org/fundedItem sg:pub.10.1007/s00269-010-0358-3
126 rdf:type schema:MonetaryGrant
127 sg:journal.1052149 schema:issn 0342-1791
128 1432-2021
129 schema:name Physics and Chemistry of Minerals
130 schema:publisher Springer Nature
131 rdf:type schema:Periodical
132 sg:person.01161236022.35 schema:affiliation grid-institutes:grid.424993.1
133 schema:familyName Smrčok
134 schema:givenName Ľubomír
135 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01161236022.35
136 rdf:type schema:Person
137 sg:person.012202631161.24 schema:affiliation grid-institutes:grid.5173.0
138 schema:familyName Tunega
139 schema:givenName Daniel
140 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.012202631161.24
141 rdf:type schema:Person
142 sg:person.0641604130.98 schema:affiliation grid-institutes:grid.76978.37
143 schema:familyName Ramirez-Cuesta
144 schema:givenName Anibal Javier
145 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0641604130.98
146 rdf:type schema:Person
147 sg:person.0742052327.28 schema:affiliation grid-institutes:grid.424993.1
148 schema:familyName Scholtzová
149 schema:givenName Eva
150 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0742052327.28
151 rdf:type schema:Person
152 sg:pub.10.1346/000986002761002676 schema:sameAs https://app.dimensions.ai/details/publication/pub.1065017381
153 https://doi.org/10.1346/000986002761002676
154 rdf:type schema:CreativeWork
155 sg:pub.10.1346/ccmn.1998.0460307 schema:sameAs https://app.dimensions.ai/details/publication/pub.1065020417
156 https://doi.org/10.1346/ccmn.1998.0460307
157 rdf:type schema:CreativeWork
158 sg:pub.10.1346/ccmn.1999.0470411 schema:sameAs https://app.dimensions.ai/details/publication/pub.1065020516
159 https://doi.org/10.1346/ccmn.1999.0470411
160 rdf:type schema:CreativeWork
161 sg:pub.10.1346/ccmn.2008.0560408 schema:sameAs https://app.dimensions.ai/details/publication/pub.1021066618
162 https://doi.org/10.1346/ccmn.2008.0560408
163 rdf:type schema:CreativeWork
164 sg:pub.10.1346/ccmn.2009.0570106 schema:sameAs https://app.dimensions.ai/details/publication/pub.1042174013
165 https://doi.org/10.1346/ccmn.2009.0570106
166 rdf:type schema:CreativeWork
167 sg:pub.10.1346/ccmn.2010.0580105 schema:sameAs https://app.dimensions.ai/details/publication/pub.1022970968
168 https://doi.org/10.1346/ccmn.2010.0580105
169 rdf:type schema:CreativeWork
170 grid-institutes:grid.424993.1 schema:alternateName Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 845 36, Bratislava, Slovak Republic
171 schema:name Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 845 36, Bratislava, Slovak Republic
172 rdf:type schema:Organization
173 grid-institutes:grid.5173.0 schema:alternateName Institute of Soil Research, University of Natural Resources and Applied Life Sciences, Peter Jordan Strasse 82, 1190, Vienna, Austria
174 schema:name Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 845 36, Bratislava, Slovak Republic
175 Institute of Soil Research, University of Natural Resources and Applied Life Sciences, Peter Jordan Strasse 82, 1190, Vienna, Austria
176 rdf:type schema:Organization
177 grid-institutes:grid.76978.37 schema:alternateName ISIS Facility, STFC, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, OX11 0QX, Didcot, UK
178 schema:name ISIS Facility, STFC, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, OX11 0QX, Didcot, UK
179 rdf:type schema:Organization
 




Preview window. Press ESC to close (or click here)


...