WEKO3
アイテム
{"_buckets": {"deposit": "6b8bbb11-6080-4357-8597-1a981dceb3fb"}, "_deposit": {"created_by": 3, "id": "46986", "owners": [3], "pid": {"revision_id": 0, "type": "depid", "value": "46986"}, "status": "published"}, "_oai": {"id": "oai:tohoku.repo.nii.ac.jp:00046986", "sets": ["267"]}, "author_link": ["110554", "110551", "110553", "110555", "110552"], "item_4_biblio_info_6": {"attribute_name": "書誌情報", "attribute_value_mlt": [{"bibliographicIssueDates": {"bibliographicIssueDate": "1994-03-25", "bibliographicIssueDateType": "Issued"}, "bibliographicIssueNumber": "1", "bibliographicPageEnd": "14", "bibliographicPageStart": "7", "bibliographicVolumeNumber": "39", "bibliographic_titles": [{"bibliographic_title": "Science reports of the Research Institutes, Tohoku University. Ser. A, Physics, chemistry and metallurgy"}]}]}, "item_4_date_62": {"attribute_name": "登録日", "attribute_value_mlt": [{"subitem_date_issued_datetime": "2008-05-02", "subitem_date_issued_type": "Created"}]}, "item_4_date_63": {"attribute_name": "公開日(投稿完了日)", "attribute_value_mlt": [{"subitem_date_issued_datetime": "2008-05-02", "subitem_date_issued_type": "Created"}]}, "item_4_date_65": {"attribute_name": "発行日", "attribute_value_mlt": [{"subitem_date_issued_datetime": "1994-03-25", "subitem_date_issued_type": "Created"}]}, "item_4_date_80": {"attribute_name": "更新日", "attribute_value_mlt": [{"subitem_date_issued_datetime": "2010-01-27", "subitem_date_issued_type": "Created"}]}, "item_4_description_15": {"attribute_name": "フォーマット", "attribute_value_mlt": [{"subitem_description": "application/pdf", "subitem_description_type": "Other"}]}, "item_4_description_4": {"attribute_name": "抄録", "attribute_value_mlt": [{"subitem_description": "Constant temperature classical molecular dynamics(MD) simulation and ab-initio mixed-basis band calculation are carried out to provide a theoretical understanding of for the results of the recent STM experiment concerning the epitaxial growth of C_\u003c60\u003e monolayer film deposited on the Si(100) surface. While performing the classical MD simulation, we often observe c(4×3) and c(4×4) structures of C_\u003c60\u003e molecules on the Si(100) substrate, and their rotational motions are suppressed by the strong interaction between carbon and silicon atoms. The present theoretical results closely agree with the experimental results of the STM observations of this system. An ab-initio band structure calculation using mixed-basis is also performed for the same system. According to this band structure calculation, Fermi surface is concluded to be relatively small around Γ point suggesting electron conduction. The spacial distribution of the partial charge densities calculated for HOMO and LUMO band agrees with the \"stripes\" observed by STM experiment with negative bias condition.", "subitem_description_type": "Abstract"}]}, "item_4_description_41": {"attribute_name": "資源タイプ", "attribute_value_mlt": [{"subitem_description": "紀要類(bulletin)", "subitem_description_type": "Other"}]}, "item_4_description_66": {"attribute_name": "フォーマット", "attribute_value_mlt": [{"subitem_description": "1917659 bytes", "subitem_description_type": "Other"}]}, "item_4_description_81": {"attribute_name": "dc.description.provenance", "attribute_value_mlt": [{"subitem_description": "Made available in DSpace on 2008-05-02T05:08:23Z (GMT). No. of bitstreams: 1KJ00004200522.pdf: 1917659 bytes, checksum: af7e1fc4669ec4fd105e3aa1ced3e677 (MD5) Previous issue date: 1994-03-25", "subitem_description_type": "Other"}]}, "item_4_identifier_registration": {"attribute_name": "ID登録", "attribute_value_mlt": [{"subitem_identifier_reg_text": "10.50974/00043549", "subitem_identifier_reg_type": "JaLC"}]}, "item_4_publisher_34": {"attribute_name": "出版者", "attribute_value_mlt": [{"subitem_publisher": "Tohoku University"}]}, "item_4_radio_69": {"attribute_name": "公開範囲", "attribute_value_mlt": [{"subitem_radio_item": "学外"}]}, "item_4_source_id_7": {"attribute_name": "ISSN", "attribute_value_mlt": [{"subitem_source_identifier": "00408808", "subitem_source_identifier_type": "ISSN"}]}, "item_4_source_id_9": {"attribute_name": "書誌レコードID", "attribute_value_mlt": [{"subitem_source_identifier": "AA00836167", "subitem_source_identifier_type": "NCID"}]}, "item_4_version_type_16": {"attribute_name": "著者版フラグ", "attribute_value_mlt": [{"subitem_version_resource": "http://purl.org/coar/version/c_970fb48d4fbd8a85", "subitem_version_type": "VoR"}]}, "item_creator": {"attribute_name": "著者", "attribute_type": "creator", "attribute_value_mlt": [{"creatorNames": [{"creatorName": "KAMIYAMA, Hiroshi"}], "nameIdentifiers": [{"nameIdentifier": "110551", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "RAFII-TABAR, Hashem"}], "nameIdentifiers": [{"nameIdentifier": "110552", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "MARUYAMA, Yutaka"}], "nameIdentifiers": [{"nameIdentifier": "110553", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "OHNO, Kaoru"}], "nameIdentifiers": [{"nameIdentifier": "110554", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "KAWAZOE, Yoshiyuki"}], "nameIdentifiers": [{"nameIdentifier": "110555", "nameIdentifierScheme": "WEKO"}]}]}, "item_files": {"attribute_name": "ファイル情報", "attribute_type": "file", "attribute_value_mlt": [{"accessrole": "open_date", "date": [{"dateType": "Available", "dateValue": "2017-02-16"}], "displaytype": "detail", "download_preview_message": "", "file_order": 0, "filename": "KJ00004200522.pdf", "filesize": [{"value": "1.9 MB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "licensetype": "license_free", "mimetype": "application/pdf", "size": 1900000.0, "url": {"label": "KJ00004200522.pdf", "url": "https://tohoku.repo.nii.ac.jp/record/46986/files/KJ00004200522.pdf"}, "version_id": "d26cc393-78f4-44d5-899a-a2c95a3e1505"}]}, "item_keyword": {"attribute_name": "キーワード", "attribute_value_mlt": [{"subitem_subject": "Classical MD simulations", "subitem_subject_scheme": "Other"}, {"subitem_subject": "mixed-basis", "subitem_subject_scheme": "Other"}, {"subitem_subject": "density functional theory", "subitem_subject_scheme": "Other"}, {"subitem_subject": "C_\u003c60\u003e", "subitem_subject_scheme": "Other"}, {"subitem_subject": "Si(100) c(2×1) surface", "subitem_subject_scheme": "Other"}, {"subitem_subject": "Tersoff potential", "subitem_subject_scheme": "Other"}]}, "item_language": {"attribute_name": "言語", "attribute_value_mlt": [{"subitem_language": "eng"}]}, "item_resource_type": {"attribute_name": "資源タイプ", "attribute_value_mlt": [{"resourcetype": "departmental bulletin paper", "resourceuri": "http://purl.org/coar/resource_type/c_6501"}]}, "item_title": "Classical MD Simulation and Ab-initio Mixed-basis Band Calculation of C_\u003c60\u003e Adsorbed on Si(100) Surface", "item_titles": {"attribute_name": "タイトル", "attribute_value_mlt": [{"subitem_title": "Classical MD Simulation and Ab-initio Mixed-basis Band Calculation of C_\u003c60\u003e Adsorbed on Si(100) Surface"}]}, "item_type_id": "4", "owner": "3", "path": ["267"], "permalink_uri": "https://doi.org/10.50974/00043549", "pubdate": {"attribute_name": "公開日", "attribute_value": "2008-05-02"}, "publish_date": "2008-05-02", "publish_status": "0", "recid": "46986", "relation": {}, "relation_version_is_last": true, "title": ["Classical MD Simulation and Ab-initio Mixed-basis Band Calculation of C_\u003c60\u003e Adsorbed on Si(100) Surface"], "weko_shared_id": 3}
Classical MD Simulation and Ab-initio Mixed-basis Band Calculation of C_<60> Adsorbed on Si(100) Surface
https://doi.org/10.50974/00043549
https://doi.org/10.50974/000435498b278ed5-aa6a-4f13-a37f-c8b049b66ddf
名前 / ファイル | ライセンス | アクション |
---|---|---|
KJ00004200522.pdf (1.9 MB)
|
|
Item type | 紀要論文 / Departmental Bulletin Paper(1) | |||||
---|---|---|---|---|---|---|
公開日 | 2008-05-02 | |||||
タイトル | ||||||
タイトル | Classical MD Simulation and Ab-initio Mixed-basis Band Calculation of C_<60> Adsorbed on Si(100) Surface | |||||
言語 | ||||||
言語 | eng | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Classical MD simulations | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | mixed-basis | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | density functional theory | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | C_<60> | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Si(100) c(2×1) surface | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Tersoff potential | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | departmental bulletin paper | |||||
ID登録 | ||||||
ID登録 | 10.50974/00043549 | |||||
ID登録タイプ | JaLC | |||||
著者 |
KAMIYAMA, Hiroshi
× KAMIYAMA, Hiroshi× RAFII-TABAR, Hashem× MARUYAMA, Yutaka× OHNO, Kaoru× KAWAZOE, Yoshiyuki |
|||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | Constant temperature classical molecular dynamics(MD) simulation and ab-initio mixed-basis band calculation are carried out to provide a theoretical understanding of for the results of the recent STM experiment concerning the epitaxial growth of C_<60> monolayer film deposited on the Si(100) surface. While performing the classical MD simulation, we often observe c(4×3) and c(4×4) structures of C_<60> molecules on the Si(100) substrate, and their rotational motions are suppressed by the strong interaction between carbon and silicon atoms. The present theoretical results closely agree with the experimental results of the STM observations of this system. An ab-initio band structure calculation using mixed-basis is also performed for the same system. According to this band structure calculation, Fermi surface is concluded to be relatively small around Γ point suggesting electron conduction. The spacial distribution of the partial charge densities calculated for HOMO and LUMO band agrees with the "stripes" observed by STM experiment with negative bias condition. | |||||
書誌情報 |
Science reports of the Research Institutes, Tohoku University. Ser. A, Physics, chemistry and metallurgy 巻 39, 号 1, p. 7-14, 発行日 1994-03-25 |
|||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 00408808 | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA00836167 | |||||
フォーマット | ||||||
内容記述タイプ | Other | |||||
内容記述 | application/pdf | |||||
著者版フラグ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
出版者 | ||||||
出版者 | Tohoku University | |||||
資源タイプ | ||||||
内容記述タイプ | Other | |||||
内容記述 | 紀要類(bulletin) | |||||
登録日 | ||||||
日付 | 2008-05-02 | |||||
日付タイプ | Created | |||||
公開日(投稿完了日) | ||||||
日付 | 2008-05-02 | |||||
日付タイプ | Created | |||||
発行日 | ||||||
日付 | 1994-03-25 | |||||
日付タイプ | Created | |||||
フォーマット | ||||||
内容記述タイプ | Other | |||||
内容記述 | 1917659 bytes | |||||
公開範囲 | ||||||
値 | 学外 | |||||
更新日 | ||||||
日付 | 2010-01-27 | |||||
日付タイプ | Created |