{"id":293,"date":"2022-05-09T06:53:37","date_gmt":"2022-05-09T06:53:37","guid":{"rendered":"https:\/\/matlantis.com\/?post_type=calculation&#038;p=293"},"modified":"2025-11-25T15:21:23","modified_gmt":"2025-11-25T06:21:23","slug":"silicon-tma-tel","status":"publish","type":"calculation","link":"https:\/\/matlantis.com\/ja\/calculation\/silicon-tma-tel\/","title":{"rendered":"\u30b7\u30ea\u30b3\u30f3\u9178\u5316\u819c\u8868\u9762\u3092\u6a21\u3057\u305f\u7cfb\u3067\u306eTMA\u306e\u53cd\u5fdc\u89e3\u6790"},"content":{"rendered":"<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u30c6\u30fc\u30de\u6982\u8981<\/h2>\n\t\t<p><p>\u534a\u5c0e\u4f53\u3084\u30b7\u30ea\u30ab\u30b2\u30eb\u8868\u9762\u3078\u306e\u6709\u6a5f\u91d1\u5c5e\u5316\u5408\u7269\u306e\u5438\u7740\u306f\u3001\u6210\u819c\u3084\u6709\u6a5f\u89e6\u5a92\u5408\u6210\u306b\u95a2\u308f\u308b\u4e00\u9023\u306e\u53cd\u5fdc\u306b\u304a\u3044\u3066\u91cd\u8981\u306a\u30b9\u30c6\u30c3\u30d7\u3068\u306a\u308a\u307e\u3059[1,2]\u3002<\/p>\n<p>\u305d\u306e\u53cd\u5fdc\u6a5f\u69cb\u306b\u95a2\u3059\u308b\u7269\u7406\u5316\u5b66\u7684\u306a\u89e3\u6790\u306f\u3001\u6700\u9069\u306a\u539f\u6599\u5206\u5b50\u306e\u9078\u629e\u306b\u5f79\u7acb\u3066\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u304c\u3001\u7d50\u6676\u76f8\u306b\u5fdc\u3058\u305f\u3055\u307e\u3056\u307e\u306a\u56fa\u4f53\u8868\u9762\u3067\u53cd\u5fdc\u6a5f\u69cb\u3092\u89e3\u6790\u3059\u308b\u3053\u3068\u306f\u3001\u8a08\u7b97\u8cc7\u6e90\u7684\u306b\u73fe\u5b9f\u7684\u3067\u306f\u3042\u308a\u307e\u305b\u3093\u3067\u3057\u305f\u3002<\/p>\n<\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/04\/TEL\u69d8\u4e8b\u4f8b_\u56f32.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u8a08\u7b97\u30e2\u30c7\u30eb\u3068\u8a08\u7b97\u65b9\u6cd5<\/h2>\n\t\t<p><p>\u4eca\u56de\u306f\u30aa\u30eb\u30c8\u30b1\u30a4\u9178(OSA)\u306e\u30b7\u30e9\u30ce\u30fc\u30eb\u57fa\u304c\u30c8\u30ea\u30e1\u30c1\u30eb\u30a2\u30eb\u30df\u30cb\u30a6\u30e0(TMA)\u306b\u5438\u7740\u3057\u3066Al-O\u7d50\u5408\u3092\u5f62\u6210\u3057\u3001\u30e1\u30bf\u30f3\u304c\u8131\u96e2\u3059\u308b\u53cd\u5fdc\u3092\u5bfe\u8c61\u3068\u3057\u307e\u3057\u305f\u3002<\/p>\n<p>\u59cb\u72b6\u614b(IS)\u3067\u306fOSA\u306e\u30b7\u30e9\u30ce\u30fc\u30eb\u57fa\u306e\u30d7\u30ed\u30c8\u30f3\u306e\u53cd\u5bfe\u65b9\u5411\u306bTMA\u3092\u914d\u7f6e\u3057\u3001\u7d42\u72b6\u614b(FS)\u3068\u3057\u3066\u306f\u3001Al-O\u7d50\u5408\u3092\u6709\u3059\u308b\u751f\u6210\u7269\u3068\u3001\u30b7\u30e9\u30ce\u30fc\u30eb\u57fa\u304b\u3089\u8131\u96e2\u3057\u305f\u30d7\u30ed\u30c8\u30f3\u304c\u4ed8\u52a0\u3057\u305f\u30e1\u30bf\u30f3\u3068\u3057\u307e\u3057\u305f\u3002<\/p>\n<p>\u3053\u308c\u3089\u306e\u69cb\u9020\u3092\u7528\u3044\u3066NEB\u8a08\u7b97\u3092\u5b9f\u65bd\u3057\u307e\u3057\u305f\u3002<\/p>\n<\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/04\/TEL\u69d8\u4e8b\u4f8b_\u56f33.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u8a08\u7b97\u7d50\u679c\u3068\u5c55\u671b<\/h2>\n\t\t<p><p>NEB\u8a08\u7b97\u306b\u3088\u308a\u3001DFT\u8a08\u7b97\u30c7\u30fc\u30bf\u3068\u540c\u69d8\u306a\u7cbe\u5ea6\u3067\u89e3\u96e2\u6d3b\u6027\u5316\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u5f97\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3057\u305f\u3002<br \/>\nReplica\u306e9\u756a\u76ee\u306e\u69cb\u9020\u304c\u9077\u79fb\u72b6\u614b(TS)\u3068\u4e88\u60f3\u3055\u308c\u3001\u632f\u52d5\u6570\u304a\u3088\u3073\u632f\u52d5\u30e2\u30fc\u30c9\u306e\u8a08\u7b97\u304b\u3089\u3082\u3001\u59a5\u5f53\u306a\u69cb\u9020\u3060\u3068\u4e88\u60f3\u3055\u308c\u307e\u3057\u305f\u3002\u307e\u305f\u3001IRC\u8a08\u7b97\u306e\u7d50\u679c\u304b\u3089\u3082IS\u3068FS\u306e\u69cb\u9020\u304c\u59a5\u5f53\u3060\u3068\u4e88\u60f3\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n<p>\u4eca\u56de\u306eNEB\u8a08\u7b97\u3067\u306f\u5168\u3066\u306e\u539f\u5b50\u306b\u50cd\u304f\u529b\u306e\u6700\u5927\u5024\u30920.01 [eV\/\u00c5]\u3001\u3070\u306d\u5b9a\u6570k\u306f0.1\u3068\u3057\u3066\u3001PFP\u306eD3\u88dc\u6b63\uff08CRYSTAL_PLUS_D3, 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\u30ad\u30e5\u30fc\u30bf\u30a4\u30e0\u3082\u542b\u3081\u308b\u3068\u6570\u65e5\u304b\u3089\u6570\u9031\u9593\u306e\u8a08\u7b97\u6642\u9593\u3092\u8981\u3059\u308b\u3068\u8003\u3048\u3089\u308c\u307e\u3059\u3002\u8907\u6570\u306e\u59cb\u72b6\u614b\u30fb\u7d42\u72b6\u614b\u306e\u60f3\u5b9a\u3055\u308c\u308b\u7cfb\u3067\u306eNEB\u8a08\u7b97\u306b\u3088\u308b\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u3092Matlantis\u30671\u65e5\u7a0b\u5ea6\u3067\u5b8c\u4e86\u3067\u304d\u308b\u3053\u3068\u306f\u3001\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306b\u3088\u308b\u8ab2\u984c\u89e3\u6c7a\u3092\u5927\u304d\u304f\u65e9\u3081\u3089\u308c\u308b\u53ef\u80fd\u6027\u3092\u79d8\u3081\u3066\u3044\u307e\u3059\u3002<\/p>\n<\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/04\/\u65e5\u672c\u8a9e_\u30a2\u30cb\u30e1\u30fc\u30b7\u30e7\u30f33.gif\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u8a08\u7b97\u6761\u4ef6<\/h2>\n\t\t<p><\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/04\/\u8868.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n\n<h2 class=\"wp-block-heading\"><strong>\u53c2\u8003\u6587\u732e<\/strong><\/h2>\n\n\n<small>[1] Organometallics 2001, 20(16), 3519\u20133530<\/small>\n\n<small><\/small>\n\n<small><a href=\"https:\/\/doi.org\/10.1021\/om0102596\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/doi.org\/10.1021\/om0102596<\/a><\/small>\n\n<small>[2] Macromol. Chem. Phys. 2000, 201, 1334-1344<\/small>\n\n<small><\/small>\n\n<small><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/1521-3935%2820000801%29201%3A12%3C1334%3A%3AAID-MACP1334%3E3.0.CO%3B2-%23\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/1521-3935%2820000801%29201%3A12%3C1334%3A%3AAID-MACP1334%3E3.0.CO%3B2-%23<\/a><\/small>\n\n<small>[3] J. Phys. Chem. C 2015, 119(32), 18380\u201318388<\/small>\n\n<small><\/small>\n\n<small><a href=\"https:\/\/doi.org\/10.1021\/acs.jpcc.5b05261 \" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/doi.org\/10.1021\/acs.jpcc.5b05261<\/a><\/small>\n\n\n<h2 class=\"wp-block-heading\">\u4e8b\u4f8b\u63d0\u4f9b\u8005\u30d7\u30ed\u30d5\u30a3\u30fc\u30eb<\/h2>\n\n\n\n<!-- \u30d7\u30ed\u30d5\u30a3\u30fc\u30eb\u7d39\u4ecb -->\n          <div class=\"company-profile\">\n            <div class=\"company-profile__content\">\n              <h2 class=\"company-profile__name\">\u6771\u4eac\u30a8\u30ec\u30af\u30c8\u30ed\u30f3\u682a\u5f0f\u4f1a\u793e<\/h2>\n            <\/div>\n            <div class=\"company-profile__media\">\n              <img decoding=\"async\" src=\"\/wp-content\/uploads\/2022\/06\/T_1.png\" alt=\"\u4f01\u696d\u30ed\u30b4\">\n            <\/div>\n          <\/div>\n          <!-- \u3053\u3053\u307e\u3067\u3000\u30d7\u30ed\u30d5\u30a3\u30fc\u30eb\u7d39\u4ecb -->\n","protected":false},"featured_media":319,"template":"","meta":{"_acf_changed":false},"calculation_category":[28],"class_list":["post-293","calculation","type-calculation","status-publish","has-post-thumbnail","hentry","calculation_category-semiconductors"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation\/293","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation"}],"about":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/types\/calculation"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media\/319"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=293"}],"wp:term":[{"taxonomy":"calculation_category","embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation_category?post=293"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}