{"id":3457,"date":"2025-03-24T14:39:14","date_gmt":"2025-03-24T05:39:14","guid":{"rendered":"https:\/\/matlantis.com\/?post_type=calculation&#038;p=3457"},"modified":"2025-10-22T19:50:41","modified_gmt":"2025-10-22T10:50:41","slug":"analysis-of-urface-reaction-mechanism-between-ald-precursor-and-substrate","status":"publish","type":"calculation","link":"https:\/\/matlantis.com\/ja\/calculation\/analysis-of-urface-reaction-mechanism-between-ald-precursor-and-substrate\/","title":{"rendered":"ALD\u524d\u99c6\u4f53\u3068Si\u57fa\u677f\u3068\u306e\u8868\u9762\u53cd\u5fdc\u6a5f\u69cb\u89e3\u6790"},"content":{"rendered":"\n<figure class=\"wp-block-image aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"688\" height=\"480\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/03\/20250321_Analysis-of-surface-reaction-mechanism_eyecatch.gif\" alt=\"\" class=\"wp-image-3460\"\/><\/figure>\n\n\n\n<h2 class=\"wp-block-heading\">\u30c6\u30fc\u30de\u6982\u8981<\/h2>\n\n\n\n<p>\u539f\u5b50\u5c64\u5806\u7a4d\u6cd5\uff08Atomic Layer Deposition: ALD\uff09\u306f\u3001\u534a\u5c0e\u4f53\u88fd\u9020\u306b\u304a\u3051\u308b\u6210\u819c\u30d7\u30ed\u30bb\u30b9\u3068\u3057\u3066\u91cd\u8981\u306a\u6280\u8853\u306e\u4e00\u3064\u3067\u3042\u308a\u3001\u6210\u819c\u3057\u305f\u3044\u91d1\u5c5e\u3092\u542b\u3080\u3001\u63ee\u767a\u6027\u306e\u6709\u6a5f\u91d1\u5c5e\u5316\u5408\u7269\u304c\u53cd\u5fdc\u5264\uff08\u524d\u99c6\u4f53\uff09\u3068\u3057\u3066\u7528\u3044\u3089\u308c\u307e\u3059\u3002\u5bfe\u8c61\u3068\u306a\u308b\u57fa\u677f\u3068\u91d1\u5c5e\u306b\u3064\u3044\u3066\u306f\u3001\u7528\u9014\u306b\u5fdc\u3058\u3066\u69d8\u3005\u306a\u7d44\u307f\u5408\u308f\u305b\u304c\u5831\u544a\u3055\u308c\u3066\u3044\u307e\u3059\u304c\u3001\u591a\u304f\u306e\u5834\u5408\u3001\u57fa\u677f\u8868\u9762\u4e0a\u3067\u8d77\u3053\u3063\u3066\u3044\u308b\u53cd\u5fdc\u306e\u8a73\u7d30\u306f\u81ea\u660e\u3067\u306f\u3042\u308a\u307e\u305b\u3093\u3002\u4eca\u5f8c\u306eALD\u6280\u8853\u306e\u5fdc\u7528\u30fb\u5c55\u958b\u306b\u969b\u3057\u3066\u3001\u5408\u7406\u7684\u306a\u524d\u99c6\u4f53\u8a2d\u8a08\u3092\u5b9f\u73fe\u3059\u308b\u305f\u3081\u306b\u306f\u3001\u5206\u5b50\u30ec\u30d9\u30eb\u3067\u306e\u8868\u9762\u53cd\u5fdc\u6a5f\u69cb\u306e\u7406\u89e3\u304c\u975e\u5e38\u306b\u91cd\u8981\u3067\u3059\u3002\u4f8b\u3048\u3070Kwon\u3068Chabai\u3089\u306f\u3001\u30a2\u30ea\u30eb-\u30ab\u30eb\u30dc\u30cb\u30eb\u578b\u306e\u30b3\u30d0\u30eb\u30c8\u524d\u99c6\u4f53\uff08<strong>1<\/strong>\uff09\u3068\u6c34\u7d20\u7d42\u7aefSi(111)\u3068\u306eALD\u30d7\u30ed\u30bb\u30b9\u306b\u3064\u3044\u3066\u3001DFT\u8a08\u7b97\u306b\u3088\u308b\u89e3\u6790\u3092\u884c\u3063\u3066\u3044\u307e\u3059\u3002[1] \u305f\u3060\u3053\u306e\u5831\u544a\u3067\u306f\u3001\u8868\u9762\u3068\u3057\u3066\u6570\u5341\u539f\u5b50\u7a0b\u5ea6\u306e\u5c0f\u3055\u306a\u30af\u30e9\u30b9\u30bf\u30fc\u30e2\u30c7\u30eb\u304c\u4f7f\u7528\u3055\u308c\u3066\u304a\u308a\u3001\u9077\u79fb\u72b6\u614b\u69cb\u9020\uff08TS\uff09\u3082\u8a08\u7b97\u3055\u308c\u3066\u3044\u307e\u305b\u3093\u3067\u3057\u305f\u3002\u305d\u3053\u3067\u672c\u4e8b\u4f8b\u3067\u306f\u3001\u540c\u53cd\u5fdc\u306e\u53cd\u5fdc\u6a5f\u69cb\u3092\u660e\u3089\u304b\u306b\u3059\u308b\u305f\u3081\u3001\u7d04200\u539f\u5b50\u304b\u3089\u306a\u308b\u30b9\u30e9\u30d6\u30e2\u30c7\u30eb\u3092\u7528\u3044\u305f\u53cd\u5fdc\u89e3\u6790\u3092\u884c\u3044\u307e\u3057\u305f\u3002GRRM20\uff08GRRM20 with Matlantis\uff09\u30d7\u30ed\u30b0\u30e9\u30e0[2, 3]\u3092\u4f7f\u7528\u3057\u305f\u3001\u81ea\u52d5\u7684\u30fb\u7db2\u7f85\u7684\u306a\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u306b\u3088\u3063\u3066\u3001\u8907\u96d1\u306a\u8868\u9762\u53cd\u5fdc\u306e\u6700\u5b89\u5b9a\u7d4c\u8def\u3092\u6c7a\u5b9a\u3067\u304d\u307e\u3057\u305f\u3002\u3055\u3089\u306b\u3001\u30a2\u30ea\u30eb\u914d\u4f4d\u5b50\u304c\u7570\u306a\u308b\u30b3\u30d0\u30eb\u30c8\u524d\u99c6\u4f53\uff08<strong>2<\/strong>\uff09\u306b\u3064\u3044\u3066\u3082\u540c\u69d8\u306e\u8a08\u7b97\u3092\u884c\u3044\u3001\u524d\u99c6\u4f53\u306e\u5b9a\u91cf\u7684\u306a\u30c7\u30b6\u30a4\u30f3\u304c\u53ef\u80fd\u3067\u3042\u308b\u3053\u3068\u3092\u793a\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-large is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"705\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/03\/20250321_Analysis-of-surface-reaction-mechanism_fig1-1024x705.png\" alt=\"\" class=\"wp-image-3458\" style=\"width:561px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\">Figure 1. \u8a08\u7b97\u5bfe\u8c61\u306e\u30b3\u30d0\u30eb\u30c8\u524d\u99c6\u4f53\u3068\u6c34\u7d20\u7d42\u7aef\u30b7\u30ea\u30b3\u30f3\u8868\u9762\u3068\u306e\u53cd\u5fdc.\u00a0\u00a0<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u8a08\u7b97\u30e2\u30c7\u30eb\u3068\u8a08\u7b97\u65b9\u6cd5<\/h2>\n\n\n\n<p>\u6c34\u7d20\u7d42\u7aefSi\u8868\u9762\u306e\u30e2\u30c7\u30eb\u3068\u3057\u3066\u3001Si\u7d50\u6676\u304b\u3089111\u9762\u3067\u8868\u9762\u69cb\u9020\u3092\u5207\u308a\u51fa\u3057\u3001\u8868\u9762\u3092\u6c34\u7d20\u539f\u5b50\u3067\u7d42\u7aef\u3057\u307e\u3057\u305f\u3002\u3053\u306e\u30b9\u30e9\u30d6\u30e2\u30c7\u30eb\u3068\u524d\u99c6\u4f53\u306b\u3064\u3044\u3066\u3001MC-AFIR (Multi Component Artificial Force Induced Reaction)[4]\u306b\u3088\u308b\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u3092\u884c\u3044\u307e\u3057\u305f\u3002\u3053\u3053\u3067\u306f\u3001\u30e9\u30f3\u30c0\u30e0\u306b\u56de\u8ee2\u3055\u305b\u305f\u524d\u99c6\u4f53\u3092\u30b9\u30e9\u30d6\u4e0a\u306e\u30e9\u30f3\u30c0\u30e0\u306a\u5834\u6240\u306b\u7f6e\u3044\u305f\u521d\u671f\u69cb\u9020\u304b\u3089\u3001Co\u3068Si\u539f\u5b50\u306b\u5bfe\u3057\u3066\u4eba\u5de5\u529b\u3092\u304b\u3051\u305f\u72b6\u614b\u3067\u3001\u69cb\u9020\u6700\u9069\u5316\u8a08\u7b97\u3092\u5b9f\u65bd\u3057\u307e\u3057\u305f\u3002\u65b0\u3057\u3044\u5b89\u5b9a\u69cb\u9020\uff08EQ\uff09\u304c\u898f\u5b9a\u56de\u6570\u4ee5\u4e0a\u51fa\u3066\u3044\u306a\u3044\u3053\u3068\u3092\u7d42\u4e86\u6761\u4ef6\u3068\u3057\u3066\u3053\u306e\u904e\u7a0b\u3092\u7e70\u308a\u8fd4\u3057\u884c\u3046\u3053\u3068\u3067\u3001\u81ea\u52d5\u7684\u30fb\u7db2\u7f85\u7684\u306a\u63a2\u7d22\u3092\u5b9f\u73fe\u3057\u3066\u3044\u307e\u3059\u3002MC-AFIR\u304b\u3089\u5f97\u3089\u308c\u305f\u7d4c\u8def\u306b\u5bfe\u3057\u3001Repath\u306b\u3088\u308b\u7d4c\u8def\u7de9\u548c\u3092\u884c\u3063\u305f\u7d50\u679c\u3001<strong>1<\/strong>\u3068<strong>2<\/strong>\u305d\u308c\u305e\u308c\u306b\u3064\u3044\u306617\u300145\u500b\u306eEQ\u306812\u300187\u500b\u306eTS\u304c\u898b\u3064\u304b\u308a\u307e\u3057\u305f\u3002\u5f97\u3089\u308c\u305f\u69cb\u9020\u7fa4\u304b\u3089\u3001\u305d\u308c\u305e\u308c\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u6700\u5c0f\u7d4c\u8def\u3092\u629c\u304d\u51fa\u3057\u3001\u30a8\u30cd\u30eb\u30ae\u30fc\u30d7\u30ed\u30d5\u30a1\u30a4\u30eb\u3092\u4f5c\u6210\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"825\" height=\"480\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/03\/20250321_Analysis-of-surface-reaction-mechanism_fig2_ja.gif\" alt=\"\" class=\"wp-image-3459\" style=\"width:705px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\"><mathml>Figure 2. MC-AFIR\u8a08\u7b97\u306b\u7528\u3044\u305f\u69cb\u9020\u30e2\u30c7\u30eb\u3068\u5f97\u3089\u308c\u305fEQ.<\/mathml><\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u8a08\u7b97\u7d50\u679c\u3068\u5c55\u671b<\/h2>\n\n\n\n<p>Matlantis\u3068MC-AFIR\u3092\u7d44\u307f\u5408\u308f\u305b\u305f\u8a08\u7b97\u306b\u3088\u308a\u3001\u7d041\u9031\u9593\u3068\u3044\u3046\u5f93\u6765\u306eDFT\u3067\u306f\u4e0d\u53ef\u80fd\u306a\u6642\u9593\u5185\u3067\u3001\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u304c\u5b8c\u4e86\u3057\u307e\u3057\u305f\u3002\u6700\u3082\u30a8\u30cd\u30eb\u30ae\u30fc\u7684\u306b\u5b89\u5b9a\u306a\u53cd\u5fdc\u7d4c\u8def\u306f\u3001<strong>1<\/strong>\u3068<strong>2<\/strong>\u3068\u3082\u306bSi-H\u3078\u306eCo\u306e\u633f\u5165\u53cd\u5fdc\uff08\u9178\u5316\u7684\u4ed8\u52a0\uff09\u3068\u3001H\u3068\u30a2\u30ea\u30eb\u57fa\u306e\u8131\u633f\u5165\u53cd\u5fdc\uff08\u9084\u5143\u7684\u8131\u96e2\uff09\u306e\u4e8c\u6bb5\u968e\u53cd\u5fdc\u304b\u3089\u306a\u308b\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3057\u305f\u3002\u3053\u306e\u53cd\u5fdc\u6a5f\u69cb\u306f\u3001\u5747\u4e00\u7cfb\u3067\u306eCo\u89e6\u5a92\u306b\u3088\u308b\u6709\u6a5f\u53cd\u5fdc[5]\u3092\u60f3\u8d77\u3055\u305b\u308b\u3082\u306e\u3067\u3042\u308a\u3001\u5316\u5b66\u7684\u306a\u76f4\u89b3\u3068\u4e00\u81f4\u3059\u308b\u59a5\u5f53\u306a\u7d50\u679c\u3067\u3042\u308b\u3068\u3044\u3048\u307e\u3059\u3002\u307e\u305f\u9178\u5316\u7684\u4ed8\u52a0\u306e\u4e2d\u9593\u4f53\uff08<strong>INT-OA<\/strong>\uff09\u306f\u3001\u6587\u732e[1]\u3067\u8003\u616e\u3055\u308c\u3066\u3044\u306a\u3044\u7acb\u4f53\u69cb\u9020\u3067\u3042\u308a\u3001\u7db2\u7f85\u7684\u306a\u63a2\u7d22\u306b\u3088\u3063\u3066\u4eba\u70ba\u7684\u306a\u898b\u843d\u3068\u3057\u304c\u306a\u304f\u306a\u3063\u3066\u3044\u308b\u3053\u3068\u3092\u793a\u5506\u3057\u3066\u3044\u307e\u3059\u3002<strong>1<\/strong>\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u30d7\u30ed\u30d5\u30a1\u30a4\u30eb\u304b\u3089\u3001\u4e00\u6bb5\u968e\u76ee\u306e\u9178\u5316\u7684\u4ed8\u52a0\u304c\u5f8b\u901f\u3067\u3042\u308a\u3001\u305d\u306e\u6d3b\u6027\u5316\u30a8\u30cd\u30eb\u30ae\u30fc\u306f1.07 eV\u3068\u8a08\u7b97\u3055\u308c\u307e\u3057\u305f\u3002\u3053\u306e\u7d50\u679c\u306f\u3001100\u2103\u7a0b\u5ea6\u306e\u71b1ALD\u6761\u4ef6\u4e0b\u3067\u3042\u308c\u3070\u3001\u5bb9\u6613\u306b\u53cd\u5fdc\u304c\u9032\u3080\u3053\u3068\u3092\u793a\u5506\u3057\u3066\u304a\u308a\u3001\u5b9f\u969b<strong>1<\/strong>\u306e\u71b1ALD\u304c\u30b9\u30e0\u30fc\u30ba\u306b\u9032\u884c\u3059\u308b\u3068\u3044\u3046\u5b9f\u9a13\u4e8b\u5b9f\u3092\u88cf\u4ed8\u3051\u3066\u3044\u307e\u3059\u3002\u4e00\u65b9\u3001<strong>2<\/strong>\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u30d7\u30ed\u30d5\u30a1\u30a4\u30eb\u3067\u306f\u3001\u9178\u5316\u7684\u4ed8\u52a0\u306e\u6d3b\u6027\u5316\u30a8\u30cd\u30eb\u30ae\u30fc\u304c0.79 eV\u3078\u3068\u5927\u304d\u304f\u6e1b\u5c11\u3057\u3066\u304a\u308a\u3001<strong>1<\/strong>\u3088\u308a\u3082\u9178\u5316\u7684\u4ed8\u52a0\u304c\u9032\u307f\u3084\u3059\u3044\u3068\u3044\u3046\u7d50\u679c\u304c\u5f97\u3089\u308c\u307e\u3057\u305f\u3002\u9178\u5316\u7684\u4ed8\u52a0\u306eTS\uff08<strong>TS-OA<\/strong>\uff09\u306b\u304a\u3051\u308b<em>t<\/em>Bu\u57fa\u306e\u4f4d\u7f6e\u3092\u6bd4\u8f03\u3059\u308b\u3068\u3001<strong>1<\/strong>\u3067\u306fSi\u8868\u9762\u3068\u3076\u3064\u304b\u3063\u3066\u3057\u307e\u3046\u69cb\u9020\u3067\u3042\u308b\u306e\u306b\u5bfe\u3057\u3001<strong>2<\/strong>\u306e\u65b9\u3067\u306fCO\u3084Si\u8868\u9762\u3092\u907f\u3051\u3066\u914d\u5411\u3067\u304d\u308b\u305f\u3081\u3001\u30a8\u30cd\u30eb\u30ae\u30fc\u7684\u306b\u6709\u5229\u3067\u3042\u308b\u3068\u8aac\u660e\u4ed8\u3051\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002\u4ee5\u4e0a\u306e\u7d50\u679c\u306f\u3001\u524d\u99c6\u4f53\u306e\u7f6e\u63db\u57fa\u3068\u53cd\u5fdc\u6027\u306e\u95a2\u4fc2\u304c\u5b9a\u91cf\u7684\u306b\u8a55\u4fa1\u53ef\u80fd\u3067\u3042\u308a\u3001\u69d8\u3005\u306a\u69cb\u9020\u306e\u8a08\u7b97\u30fb\u8a55\u4fa1\u3092\u901a\u3058\u3066\u3001\u524d\u99c6\u4f53\u3092\u5408\u7406\u7684\u306b\u8a2d\u8a08\u3067\u304d\u308b\u3053\u3068\u3092\u793a\u3057\u3066\u3044\u307e\u3059\u3002\u4f8b\u3048\u3070\u3001\u57fa\u677f\u5074\u306e\u69cb\u9020\u3092\u5909\u3048\u3066\u540c\u69d8\u306e\u8a08\u7b97\u3092\u884c\u3046\u3053\u3068\u3067\u3001\u57fa\u677f\u9078\u629e\u7684\u306a\u6210\u819c\u3092\u5fd7\u5411\u3057\u305f\u3001\u524d\u99c6\u4f53\u30c7\u30b6\u30a4\u30f3\u3078\u306e\u5fdc\u7528\u304c\u671f\u5f85\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-large is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"986\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/03\/20250321_Analysis-of-surface-reaction-mechanism_fig3_ja-1024x986.png\" alt=\"\" class=\"wp-image-3462\" style=\"width:655px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\">Figure 3. \u8a08\u7b97\u304b\u3089\u5f97\u3089\u308c\u305f<strong>1<\/strong>\u306e\u53cd\u5fdc\u30e1\u30ab\u30cb\u30ba\u30e0\u3068<strong>1<\/strong>\u304a\u3088\u30732\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u30d7\u30ed\u30d5\u30a1\u30a4\u30eb.<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-large is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"490\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/03\/20250321_Analysis-of-surface-reaction-mechanism_fig4-1024x490.png\" alt=\"\" class=\"wp-image-3463\" style=\"width:653px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\">Figure 4. <strong>1<\/strong>\u304a\u3088\u3073<strong>2<\/strong>\u3068\u6c34\u7d20\u7d42\u7aefSi(111)\u3068\u306e\u53cd\u5fdc\u306b\u304a\u3051\u308b\u6700\u5b89\u5b9a<strong>TS-OA<\/strong>.<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u8a08\u7b97\u6761\u4ef6<\/h2>\n\n\n\n<figure class=\"wp-block-image aligncenter size-large is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"487\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/03\/20250321_Analysis-of-surface-reaction-mechanism_table1_ja-1024x487.png\" alt=\"\" class=\"wp-image-3466\" style=\"width:741px;height:auto\"\/><\/figure>\n\n\n\n<h2 class=\"wp-block-heading\">\u53c2\u8003\u6587\u732e<\/h2>\n\n\n<small>[1] J. Kwon et al., Chem. Mater., 24, 1025 (2012)<\/small>\n\n<small>[2] S. Maeda et al., Phys. Chem. Chem. Phys., 15, 3683 (2013)<\/small>\n\n<small>[3] https:\/\/www.hpc.co.jp\/chem\/software\/grrm20-with-matlantis\/<\/small>\n\n<small>[4] S. Maeda et al., J. Chem. Phys., 132, 241102 (2010); S. Maeda et al., J. Chem. Theory Comput., 7, 2335 (2011)<\/small>\n\n<small>[5] R. E. Harmon et al., Chem. Rev., 73(1), 21 (1973)<\/small>","protected":false},"featured_media":3460,"template":"","meta":{"_acf_changed":true},"calculation_category":[28,44],"class_list":["post-3457","calculation","type-calculation","status-publish","has-post-thumbnail","hentry","calculation_category-semiconductors","calculation_category-reaction-pathway-exploration"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation\/3457","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\/3460"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=3457"}],"wp:term":[{"taxonomy":"calculation_category","embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation_category?post=3457"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}