Ab initio density functional investigation of the (001) surface of mordenite

Tomas Bucko; Lubomir Benco; Th Demuth; Juergen Hafner

doi:10.1063/1.1507102

Ab initio density functional investigation of the (001) surface of mordenite

Tomas Bucko, Lubomir Benco, Th Demuth, Juergen Hafner

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Abstract

A loca-density functional study of the (001) surface of mordenite is presented. As such, both pure siliceous and aluminum-substituted structures are examined. In agreement with AFM and HREM experiments performed on mordenite and zeolite L, only moderate changes in the structure at the surface with respect to the bulk are observed.

Original language	English
Pages (from-to)	7295-7305
Number of pages	11
Journal	Journal of Chemical Physics
Volume	117
Issue number	15
DOIs	https://doi.org/10.1063/1.1507102
Publication status	Published - 2002

Austrian Fields of Science 2012

103009 Solid state physics
103015 Condensed matter
103025 Quantum mechanics
103036 Theoretical physics

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10.1063/1.1507102

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title = "Ab initio density functional investigation of the (001) surface of mordenite",

abstract = "A loca-density functional study of the (001) surface of mordenite is presented. As such, both pure siliceous and aluminum-substituted structures are examined. In agreement with AFM and HREM experiments performed on mordenite and zeolite L, only moderate changes in the structure at the surface with respect to the bulk are observed.",

author = "Tomas Bucko and Lubomir Benco and Th Demuth and Juergen Hafner",

note = "DOI: 10.1063/1.1507102 Coden: JCPSA Affiliations: Institut f{\"u}r Materialphysik, Ctr. for Computational Mat. Sci., Universit{\"a}t Wien, Sensengasse, A-1090 Wien, Austria Adressen: Bucko, T.; Institut f{\"u}r Materialphysik; Ctr. for Computational Mat. Sci.; Universit{\"a}t Wien; Sensengasse A-1090 Wien, Austria; email: [email protected] Import aus Scopus: 2-s2.0-0037109573 22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter) 22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter)",

year = "2002",

doi = "10.1063/1.1507102",

language = "English",

volume = "117",

pages = "7295--7305",

journal = "Journal of Chemical Physics",

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publisher = "American Institute of Physics",

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T1 - Ab initio density functional investigation of the (001) surface of mordenite

AU - Bucko, Tomas

AU - Benco, Lubomir

AU - Demuth, Th

AU - Hafner, Juergen

N1 - DOI: 10.1063/1.1507102 Coden: JCPSA Affiliations: Institut für Materialphysik, Ctr. for Computational Mat. Sci., Universität Wien, Sensengasse, A-1090 Wien, Austria Adressen: Bucko, T.; Institut für Materialphysik; Ctr. for Computational Mat. Sci.; Universität Wien; Sensengasse A-1090 Wien, Austria; email: [email protected] Import aus Scopus: 2-s2.0-0037109573 22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter) 22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter)

PY - 2002

Y1 - 2002

N2 - A loca-density functional study of the (001) surface of mordenite is presented. As such, both pure siliceous and aluminum-substituted structures are examined. In agreement with AFM and HREM experiments performed on mordenite and zeolite L, only moderate changes in the structure at the surface with respect to the bulk are observed.

AB - A loca-density functional study of the (001) surface of mordenite is presented. As such, both pure siliceous and aluminum-substituted structures are examined. In agreement with AFM and HREM experiments performed on mordenite and zeolite L, only moderate changes in the structure at the surface with respect to the bulk are observed.

U2 - 10.1063/1.1507102

DO - 10.1063/1.1507102

M3 - Article

SN - 0021-9606

VL - 117

SP - 7295

EP - 7305

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 15

ER -

Ab initio density functional investigation of the (001) surface of mordenite

Abstract

Austrian Fields of Science 2012

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