{"id":84264,"date":"2026-04-30T15:00:44","date_gmt":"2026-04-30T06:00:44","guid":{"rendered":"https:\/\/www.waseda.jp\/inst\/research\/?p=84264"},"modified":"2026-04-30T12:40:22","modified_gmt":"2026-04-30T03:40:22","slug":"%e9%85%b8%e7%b4%a0%e6%ac%a0%e6%90%8d%e3%82%92%e6%8c%81%e3%81%a4%e5%b2%a9%e5%a1%a9%e5%9e%8btio%e3%83%bbvo%e3%81%a74s%e9%9b%bb%e5%ad%90%e3%82%92%e7%99%ba%e8%a6%8b","status":"publish","type":"post","link":"https:\/\/www.waseda.jp\/inst\/research\/news\/84264","title":{"rendered":"\u9178\u7d20\u6b20\u640d\u3092\u6301\u3064\u5ca9\u5869\u578bTiO\u30fbVO\u30674s\u96fb\u5b50\u3092\u767a\u898b"},"content":{"rendered":"<h2 style=\"text-align: center;\"><strong>\u9178\u7d20\u6b20\u640d\u3092\u6301\u3064\u5ca9\u5869\u578bTiO\u30fbVO\u30674s\u96fb\u5b50\u3092\u767a\u898b<br \/>\n<\/strong><strong>\uff5e\u30e2\u30c3\u30c8\u7d76\u7e01\u4f53\u304c\u91d1\u5c5e\u5316\u3059\u308b\u65b0\u6a5f\u69cb\uff5e<\/strong><\/h2>\n<h3>\u767a\u8868\u306e\u30dd\u30a4\u30f3\u30c8<\/h3>\n<ul>\n<li>\u9178\u7d20\u6b20\u640d\u3092\u6301\u3064\u5ca9\u5869\u578bTiO\u30fbVO\u3067\u9178\u7d20\u6b20\u9665\u306e\u5468\u56f2\u306b\u9077\u79fb\u91d1\u5c5e\u306e4s\u96fb\u5b50\u304c\u5b58\u5728\u3059\u308b\u3053\u3068\u3092\u767a\u898b\u3057\u307e\u3057\u305f\u3002<\/li>\n<li>\uf06c\u30e2\u30c3\u30c8\u30cf\u30d0\u30fc\u30c9\u578b\u30e2\u30c3\u30c8\u7d76\u7e01\u4f53<sup>\u203b1,2<\/sup>\u3067\u3042\u308b\u7b48\u306eTiO\u30fbVO\u306e3d\u96fb\u5b50\u306e\u4e00\u90e8\u304c4s\u8ecc\u9053\u306b\u79fb\u52d5\u3059\u308b\u3053\u3068\u3067\u91d1\u5c5e\u5316\u3059\u308b\u6a5f\u69cb\u3092\u89e3\u660e\u3057\u307e\u3057\u305f\u3002<\/li>\n<li>\uf06c\u9077\u79fb\u91d1\u5c5e4s\u8ecc\u9053\u304c\u9077\u79fb\u91d1\u5c5e\u9178\u5316\u7269\u306e\u7269\u7406\u7684\u30fb\u5316\u5b66\u7684\u6027\u8cea\u3092\u5236\u5fa1\u3059\u308b\u65b0\u3057\u3044\u81ea\u7531\u5ea6\u3068\u6210\u308a\u5f97\u308b\u3053\u3068\u3092\u63d0\u793a\u3057\u307e\u3057\u305f\u3002<\/li>\n<\/ul>\n<p>\u65e9\u7a32\u7530\u5927\u5b66\u7406\u5de5\u5b66\u8853\u9662\u306e<a href=\"https:\/\/w-rdb.waseda.jp\/html\/100001332_ja.html\">\u6e9d\u5ddd\u8cb4\u53f8\uff08\u307f\u305e\u304b\u308f\u305f\u304b\u3057\uff09\u6559\u6388<\/a>\u3001<a href=\"https:\/\/w-rdb.waseda.jp\/html\/100000595_ja.html\">\u52dd\u85e4\u62d3\u90ce\uff08\u304b\u3064\u3075\u3058\u305f\u304f\u308d\u3046\uff09\u6559\u6388<\/a>\u3001\u4e09\u5409\u91ce\u7bc0\uff08\u307f\u3088\u3057\u306e\u305f\u304b\u3057\uff09\u4fee\u58eb\u8ab2\u7a0b\u5b66\u751f\uff08\u73feNEDO\u8077\u54e1\uff09\u3001\u6771\u4eac\u90fd\u7acb\u5927\u5b66 \u6b66\u4e0a\u5927\u4ecb\uff08\u305f\u3051\u304c\u307f\u3060\u3044\u3059\u3051\uff09\u7279\u4efb\u52a9\u6559\uff08\u7814\u7a76\u5f53\u6642\uff1a\u65e9\u7a32\u7530\u5927\u5b66 \u7406\u5de5\u5b66\u8853\u9662 \u30ea\u30b5\u30fc\u30c1\u30d5\u30a7\u30ed\u30fc\uff09\u3001\u30c9\u30a4\u30c4\u306e\u30de\u30c3\u30af\u30b9\u30d7\u30e9\u30f3\u30af\u56fa\u4f53\u5316\u5b66\u7269\u7406\u5b66\u7814\u7a76\u6240\u306eL. H. Tjeng\u6559\u6388\u3001\u5927\u962a\u516c\u7acb\u5927\u5b66\u5927\u5b66\u9662\u5de5\u5b66\u7814\u7a76\u79d1\u306e\u64ad\u6728\u6566\uff08\u306f\u308a\u304d\u3042\u3064\u3057\uff09\u51c6\u6559\u6388\u3089\u306e\u7814\u7a76\u30c1\u30fc\u30e0\u306f\u3001\u9178\u7d20\u6b20\u640d\u3092\u6301\u3064\u5ca9\u5869\u578b\u69cb\u9020\u306eTiO(\u30c1\u30bf\u30f3\u9178\u5316\u7269)\u3001VO(\u30d0\u30ca\u30b8\u30a6\u30e0\u9178\u5316\u7269)\u3092\u9ad8\u8f1d\u5ea6\u653e\u5c04\u5149\u3092\u7528\u3044\u305f\u786c\uff38\u7dda\u5149\u96fb\u5b50\u5206\u5149<sup>\u203b3,4<\/sup>\u3067\u89b3\u6e2c\u3059\u308b\u3053\u3068\u306b\u3088\u3063\u3066\u3001\u9178\u7d20\u6b20\u9665\u306e\u5468\u56f2\u306b\u5f62\u6210\u3055\u308c\u305fTi 4s\u8ecc\u9053\u304a\u3088\u3073V 4s\u8ecc\u9053\u306b\u3001\u96fb\u5b50\u304c\u53ce\u5bb9\u3055\u308c\u3066\u3044\u308b\u3053\u3068\u3092\u767a\u898b\u3044\u305f\u3057\u307e\u3057\u305f\u3002<br \/>\n\u672c\u6210\u679c\u306f2026\u5e744\u670818\u65e5\u306b\u30a2\u30e1\u30ea\u30ab\u5316\u5b66\u4f1a\u304c\u767a\u520a\u3059\u308b\u300cJournal of the American Chemical Society\u300d\u8a8c\u306b\u63b2\u8f09\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-84265\" src=\"https:\/\/www.waseda.jp\/inst\/research\/assets\/uploads\/2026\/04\/29d3bc99193cb0b837fb8cc53f050ae5-7.png\" alt=\"\" width=\"410\" height=\"233\" \/><\/p>\n<h4>\u3053\u308c\u307e\u3067\u306e\u7814\u7a76\u3067\u5206\u304b\u3063\u3066\u3044\u305f\u3053\u3068<\/h4>\n<p>\u539f\u5b50\u3067\u306f3d\u8ecc\u9053\u3088\u308a\u30824s\u8ecc\u9053\u306e\u65b9\u304c\u4f4e\u30a8\u30cd\u30eb\u30ae\u30fc\u3067\u3042\u308b\u3053\u3068\u304b\u3089\u3001\u539f\u5b50\u756a\u53f719\u756a\u306eK\u306820\u756a\u306e Ca\u30674s\u8ecc\u9053\u306b\u6700\u5916\u6bbb\u96fb\u5b50\u304c\u53ce\u5bb9\u3055\u308c\u3001\u539f\u5b50\u306e\u5468\u671f\u5f8b\u304c\u3067\u304d\u307e\u3059\u300221\u756a\u306eSc\u304b\u308929\u756a\u306eCu\u307e\u3067\u306f\u30013d\u8ecc\u9053\u306b\u96fb\u5b50\u304c\u53ce\u5bb9\u3055\u308c\u3066\u3044\u304f\u9077\u79fb\u91d1\u5c5e\u5143\u7d20\u3068\u306a\u308a\u307e\u3059\u3002<br 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id=\"attachment_84279\" class=\"wp-caption aligncenter\"><img loading=\"lazy\" decoding=\"async\" class=\"wp-image-84279 size-medium\" src=\"https:\/\/www.waseda.jp\/inst\/research\/assets\/uploads\/2026\/04\/29d3bc99193cb0b837fb8cc53f050ae5-8-610x325.png\" alt=\"\" width=\"610\" height=\"325\" srcset=\"https:\/\/www.waseda.jp\/inst\/research\/assets\/uploads\/2026\/04\/29d3bc99193cb0b837fb8cc53f050ae5-8-610x325.png 610w, https:\/\/www.waseda.jp\/inst\/research\/assets\/uploads\/2026\/04\/29d3bc99193cb0b837fb8cc53f050ae5-8.png 650w\" sizes=\"auto, (max-width: 610px) 100vw, 610px\" \/><p class=\"wp-caption-text\">\u56f3\uff11\uff1a(a)\u539f\u5b50\u3067\u306e\u9077\u79fb\u91d1\u5c5e3d\u8ecc\u9053\u30014s\u8ecc\u9053\u3068\u9178\u7d202p\u8ecc\u9053\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u6e96\u4f4d\u304c\u3001\u9178\u5316\u7269\u4e2d\u306b\u304a\u3044\u3066\u8ecc\u9053\u9593\u306e\u6df7\u6210\u306b\u3088\u3063\u3066\u5909\u5316\u3059\u308b\u69d8\u5b50\u3001(b)\u9178\u7d20\u6b20\u640d\u304c\u3042\u308b\u9077\u79fb\u91d1\u5c5e\u9178\u5316\u7269\u4e2d\u3067\u3001\u9077\u79fb\u91d1\u5c5e3d\u8ecc\u9053\u306e\u4f4e\u30a8\u30cd\u30eb\u30ae\u30fc\u5074\u306b4s\u8ecc\u9053\u304c\u51fa\u73fe\u3059\u308b\u69d8\u5b50<\/p><\/div>\n<h4>\u65b0\u305f\u306b\u5b9f\u73fe\u3057\u3088\u3046\u3068\u3057\u305f\u3053\u3068\u3001\u660e\u3089\u304b\u306b\u306a\u3063\u305f\u3053\u3068<\/h4>\n<p>\u65e9\u7a32\u7530\u5927\u5b66\u7406\u5de5\u5b66\u8853\u9662\u306e\u52dd\u85e4\u62d3\u90ce\u6559\u6388\u306e\u7814\u7a76\u30b0\u30eb\u30fc\u30d7\u306f\u9178\u7d20\u6b20\u640d\u3092\u6301\u3064\u5ca9\u5869\u578bTiO\u3068VO\u306e\u5358\u7d50\u6676\u80b2\u6210\u306b\u6210\u529f\u3057\u3001\u305d\u306e\u96fb\u5b50\u7269\u6027\u306e\u7814\u7a76\u3092\u9032\u3081\u3066\u3044\u307e\u3059\u3002TiO\u3001VO\u306f3d\u8ecc\u9053\u306b\u305d\u308c\u305e\u308c2\u500b\u30013\u500b\u306e\u96fb\u5b50\u3092\u6301\u3061\u3001\u30e2\u30c3\u30c8\u30cf\u30d0\u30fc\u30c9\u578b\u30e2\u30c3\u30c8\u7d76\u7e01\u4f53\u306b\u306a\u308b\u3068\u4e88\u60f3\u3055\u308c\u307e\u3059\u304c\u3001\u5b9f\u969b\u306f\u91d1\u5c5e\u7684\u306a\u6027\u8cea\u3092\u793a\u3057\u307e\u3059\u3002<br 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H. Tjeng\u6559\u6388\u306e\u5171\u540c\u7814\u7a76\u30c1\u30fc\u30e0\u306f\u3001\u9ad8\u8f1d\u5ea6\u653e\u5c04\u5149\u65bd\u8a2dSPring8\u306b\u8a2d\u7f6e\u3055\u308c\u305f\u53f0\u6e7e\u306e\u56fd\u5bb6\u540c\u6b69\u8f3b\u5c04\u7814\u7a76\u4e2d\u5fc3(NSRRC)\u306e\u786c\uff38\u7dda\u5149\u96fb\u5b50\u5206\u5149\u88c5\u7f6e\u3092\u7528\u3044\u3066\u96fb\u5b50\u69cb\u9020\u306e\u8a08\u6e2c\u3092\u884c\u3044\u307e\u3057\u305f\u3002\u305d\u306e\u7d50\u679c\u3001\u56f3\uff11(b)\u306b\u6a21\u5f0f\u7684\u306b\u793a\u3059\u3088\u3046\u306b\u3001\u9178\u7d202p\u8ecc\u9053\u3068\u6df7\u6210\u3057\u306b\u304f\u304f\u306a\u3063\u305f\u9077\u79fb\u91d1\u5c5e4s\u8ecc\u9053\u304c3d\u8ecc\u9053\u306e\u4f4e\u30a8\u30cd\u30eb\u30ae\u30fc\u5074\u306b\u51fa\u73fe\u3057\u3001\u96fb\u5b50\u3092\u53d7\u3051\u5165\u308c\u3066\u3044\u308b\u3053\u3068\u304c\u660e\u3089\u304b\u306b\u306a\u308a\u307e\u3057\u305f\u3002\u4ee5\u4e0b\u306b\u3001\u8a08\u6e2c\u7d50\u679c\u3068\u305d\u306e\u89e3\u91c8\u306b\u3064\u3044\u3066\u8aac\u660e\u3044\u305f\u3057\u307e\u3059\u3002<\/p>\n<div 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\u9178\u7d20\u6b20\u640d\u3092\u6301\u3064V<sub>27<\/sub>O<sub>26<\/sub>\u306eLDA\u8a08\u7b97\u306b\u3088\u308b\u72b6\u614b\u5bc6\u5ea6\u3001(e)TiO\u306eLDA+U\u8a08\u7b97\u306b\u3088\u308b\u72b6\u614b\u5bc6\u5ea6\u3001(f)VO\u306eLDA+U\u8a08\u7b97\u306b\u3088\u308b\u72b6\u614b\u5bc6\u5ea6<\/p><\/div>\n<p>\u9178\u7d20\u6b20\u640d\u3068\u91d1\u5c5e\u6b20\u640d\u304c\u5171\u5b58\u3059\u308b\u5ca9\u5869\u578bTiO<sub>x<\/sub>\u3068VO<sub>x<\/sub>\u306e\u786c\uff38\u7dda\u5149\u96fb\u5b50\u5206\u5149(HAXPES)\u3092\u8a08\u6e2c\u3057\u305f\u3068\u3053\u308d\u3001\u56f3\uff12(a)\u3068(b)\u306b\u793a\u3059\u3088\u3046\u306b\u3001\u30d5\u30a7\u30eb\u30df\u6e96\u4f4d(\u56f3\u4e2d\u306eBinding Energy\u306e\u30bc\u30ed)\u306e\u8fd1\u304f\u306b\uff12\u3064\u306e\u30d4\u30fc\u30af\u03b1\u3068\u03b2\u304c\u89b3\u6e2c\u3055\u308c\u307e\u3057\u305f\u3002\u786c\uff38\u7dda\u306e\u504f\u5149\u30d9\u30af\u30c8\u30eb\u3068\u5149\u96fb\u5b50\u306e\u653e\u51fa\u65b9\u5411\u304c\u5e73\u884c\u306a\u5834\u5408(Horizontal)\u3068\u5782\u76f4\u306a\u5834\u5408(Vertical)\u30673d\u8ecc\u9053\u30684s\u8ecc\u9053\u306e\u30a4\u30aa\u30f3\u5316\u65ad\u9762\u7a4d\u304c\u7570\u306a\u308b\u3053\u3068\u304b\u3089\u3001\u03b1\u304c3d\u8ecc\u9053\u3001\u03b2\u304c4s\u8ecc\u9053\u306b\u7531\u6765\u3059\u308b\u3053\u3068\u304c\u5206\u304b\u308a\u307e\u3059\u3002<br \/>\n\u3053\u306e\u89b3\u6e2c\u7d50\u679c\u3092\u7406\u8ad6\u7684\u306b\u30b5\u30dd\u30fc\u30c8\u3059\u308b\u305f\u3081\u306b\u3001\u9178\u7d20\u6b20\u640d\u3092\u542b\u3080Ti<sub>27<\/sub>O<sub>26<\/sub>\u304a\u3088\u3073V<sub>27<\/sub>O<sub>26<\/sub>\u3067\u306e\u96fb\u5b50\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u5206\u5e03\u3092\u3001\u5bc6\u5ea6\u6c4e\u95a2\u6570\u6cd5\u306e\u5c40\u6240\u5bc6\u5ea6\u8fd1\u4f3c(LDA)\u8a08\u7b97\u3092\u884c\u3063\u305f\u3068\u3053\u308d\u3001\u9178\u7d20\u6b20\u640d\u306e\u5468\u56f2\u306bTi 4s\u3042\u308b\u3044\u306f V 4s\u8ecc\u9053\u306b\u7531\u6765\u3059\u308b\u5206\u5b50\u8ecc\u9053\u304c\u5f62\u6210\u3055\u308c\u3001\u305d\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u304c\u3061\u3087\u3046\u3069\u03b2\u306e\u4f4d\u7f6e\u306b\u76f8\u5f53\u3059\u308b\u3068\u3044\u3046\u7d50\u679c\u304c\u5f97\u3089\u308c\u307e\u3057\u305f\uff08\u56f3\uff12\u306e(c)\u3068(d)\uff09\u3002\u3053\u308c\u3089\u306e\u5b9f\u9a13\u3068\u7406\u8ad6\u8a08\u7b97\u304b\u3089\u3001\u9178\u7d20\u6b20\u640d\u3092\u6301\u3064\u5ca9\u5869\u578bTiO<sub>x<\/sub>\u3068VO<sub>x<\/sub>\u3067\u306f\u3001\u9178\u7d20\u6b20\u640d\u306e\u5468\u56f2\u306bTi 4s\u3001V 4s\u96fb\u5b50\u304c\u5b58\u5728\u3059\u308b\u3053\u3068\u304c\u660e\u3089\u304b\u3068\u306a\u308a\u307e\u3057\u305f\u3002\u3055\u3089\u306b\u3001\u9178\u7d20\u6b20\u640d\u3092\u6301\u305f\u306a\u3044\u4eee\u60f3\u7684\u306aTiO\u3068VO\u306b\u304a\u3044\u30663d\u96fb\u5b50\u9593\u306e\u30af\u30fc\u30ed\u30f3\u65a5\u529b\u3092\u8003\u616e\u3057\u305fLDA+U\u8a08\u7b97\u3092\u884c\u3063\u305f\u3068\u3053\u308d\u3001\u30e2\u30c3\u30c8\u30cf\u30d0\u30fc\u30c9\u578b\u30e2\u30c3\u30c8\u7d76\u7e01\u4f53\u306b\u306a\u308b\u3053\u3068\u304c\u5206\u304b\u308a\u307e\u3057\u305f\uff08\u56f3\uff12\u306e(e)\u3068(f)\uff09\u3002<br \/>\n\u3053\u306e\u3053\u3068\u304b\u3089\u3001\u9178\u7d20\u6b20\u640d\u3092\u6301\u3064\u5b9f\u969b\u306eTiO<sub>x<\/sub>\uff08\uff58=1.00\uff09\u3068VO<sub>x<\/sub>\uff08\uff58=1.00\uff09\u3067\u306f\u3001\u7406\u60f3\u7684\u306b\u306f\u30e2\u30c3\u30c8\u30cf\u30d0\u30fc\u30c9\u578b\u30e2\u30c3\u30c8\u7d76\u7e01\u4f53\u3067\u3042\u308b\u7b48\u306e\u3068\u3053\u308d\u30013d\u96fb\u5b50\u306e\u4e00\u90e8\u304c4s\u8ecc\u9053\u306b\u79fb\u52d5\u3059\u308b\u3053\u3068\u3067\u30e2\u30c3\u30c8\u7d76\u7e01\u4f53\u306e\u524d\u63d0\u6761\u4ef6\u304c\u6e80\u305f\u3055\u308c\u306a\u304f\u306a\u308a\u3001\u91d1\u5c5e\u5316\u3059\u308b\u6a5f\u69cb\u304c\u793a\u5506\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n<h4>\u7814\u7a76\u306e\u6ce2\u53ca\u52b9\u679c\u3084\u793e\u4f1a\u7684\u5f71\u97ff<\/h4>\n<p>\u672c\u7814\u7a76\u306f\u3001\u9077\u79fb\u91d1\u5c5e4s\u8ecc\u9053\u304c\u9077\u79fb\u91d1\u5c5e\u9178\u5316\u7269\u306e\u7269\u7406\u7684\u30fb\u5316\u5b66\u7684\u6027\u8cea\u3092\u5236\u5fa1\u3059\u308b\u65b0\u3057\u3044\u81ea\u7531\u5ea6\u3068\u6210\u308a\u5f97\u308b\u3053\u3068\u3092\u793a\u3057\u3066\u3044\u307e\u3059\u3002\u672c\u7814\u7a76\u3092\u5951\u6a5f\u3068\u3057\u3066\u3001\u5c06\u6765\u3001\u9077\u79fb\u91d1\u5c5e4s\u96fb\u5b50\u3092\u6d3b\u304b\u3057\u305f\u9077\u79fb\u91d1\u5c5e\u9178\u5316\u7269\u89e6\u5a92\u304c\u8131\u70ad\u7d20\u793e\u4f1a\u306e\u5b9f\u73fe\u306b\u8ca2\u732e\u3059\u308b\u53ef\u80fd\u6027\u304c\u3042\u308a\u307e\u3059\u3002<\/p>\n<h4>\u8ab2\u984c\u3001\u4eca\u5f8c\u306e\u5c55\u671b<\/h4>\n<p>\u591a\u5c90\u306b\u308f\u305f\u308b\u9077\u79fb\u91d1\u5c5e\u9178\u5316\u7269\u306e\u4e2d\u3067\u3001\u4eca\u56de\u306e\u7814\u7a76\u3067\u306f\u5ca9\u5869\u578bTiO\u3068VO\u306b\u3064\u3044\u3066\u9178\u7d20\u6b20\u640d\u306b\u7531\u6765\u3059\u308bTi 4s\u3001V4s\u96fb\u5b50\u304c\u521d\u3081\u3066\u767a\u898b\u3055\u308c\u307e\u3057\u305f\u3002\u305d\u306e\u4ed6\u306e\u9077\u79fb\u91d1\u5c5e\u9178\u5316\u7269\u306b\u304a\u3044\u3066\u3082\u9077\u79fb\u91d1\u5c5e4s\u96fb\u5b50\u304c\u5b58\u5728\u3059\u308b\u5834\u5408\u304c\u3042\u308b\u304b\u3069\u3046\u304b\u63a2\u7d22\u3059\u308b\u3053\u3068\u304c\u4eca\u5f8c\u306e\u8ab2\u984c\u3067\u3059\u3002\u9077\u79fb\u91d1\u5c5e4s\u96fb\u5b50\u3092\u5229\u7528\u3059\u308b\u7269\u6027\u5236\u5fa1\u3084\u5316\u5b66\u6d3b\u6027\u5236\u5fa1\u304c\u5b9f\u73fe\u3055\u308c\u308c\u3070\u3001\u3053\u308c\u307e\u3067\u306b\u306a\u3044\u6750\u6599\u3092\u958b\u767a\u3067\u304d\u308b\u53ef\u80fd\u6027\u304c\u9ad8\u307e\u308b\u3068\u671f\u5f85\u3055\u308c\u307e\u3059\u3002<\/p>\n<h4>\u7814\u7a76\u8005\u306e\u30b3\u30e1\u30f3\u30c8<\/h4>\n<p>\u9077\u79fb\u91d1\u5c5e\u9178\u5316\u7269\u306f\u591a\u5f69\u306a\u6027\u8cea\u3092\u793a\u3057\u3001\u7269\u7406\u5b66\u3001\u5316\u5b66\u3001\u6750\u6599\u79d1\u5b66\u306a\u3069\u306e\u5e45\u5e83\u3044\u5206\u91ce\u3067\u76db\u3093\u306b\u7814\u7a76\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u4e00\u65b9\u3067\u3001\u3042\u308b\u5206\u91ce\u3067\u306e\u7d20\u6674\u3089\u3057\u3044\u767a\u898b\u304c\u5225\u306e\u5206\u91ce\u3067\u6d3b\u304b\u3055\u308c\u3066\u3044\u306a\u3044\u30b1\u30fc\u30b9\u304c\u3088\u304f\u3042\u308a\u307e\u3059\u3002\u4eca\u56de\u306e\u7814\u7a76\u3067\u306f\u3001TiO\u3068VO\u306b\u3064\u3044\u3066\u7269\u7406\u5b66\u3068\u5316\u5b66\u306b\u307e\u305f\u304c\u308b\u65b0\u3057\u3044\u77e5\u898b\u304c\u5f97\u3089\u308c\u307e\u3057\u305f\u3002\u4eca\u5f8c\u3082\u9077\u79fb\u91d1\u5c5e\u3092\u542b\u3080\u69d8\u3005\u306a\u7269\u8cea\u306e\u96fb\u5b50\u72b6\u614b\u3092\u89e3\u660e\u3059\u308b\u3053\u3068\u3067\u3001\u7570\u5206\u91ce\u9593\u3092\u3064\u306a\u3050\u7814\u7a76\u3092\u884c\u3063\u3066\u3044\u304d\u305f\u3044\u3068\u8003\u3048\u3066\u3044\u307e\u3059\u3002<\/p>\n<h4>\u7528\u8a9e\u89e3\u8aac<\/h4>\n<p>\u203b1\u3000\u30e2\u30c3\u30c8\u7d76\u7e01\u4f53<br 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\/>\n\u3042\u308b\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u5149\u5b50\u3092\u539f\u5b50\u3084\u56fa\u4f53\u306b\u7167\u5c04\u3059\u308b\u3068\u3001\u675f\u7e1b\u3055\u308c\u3066\u3044\u305f\u96fb\u5b50\u304c\u5149\u96fb\u52b9\u679c\u306b\u3088\u3063\u3066\u52b1\u8d77\u3055\u308c\u3001\u5149\u96fb\u5b50\u3068\u3057\u3066\u653e\u51fa\u3055\u308c\u308b\u3002\u3053\u306e\u5149\u96fb\u5b50\u6570\u306e\u904b\u52d5\u30a8\u30cd\u30eb\u30ae\u30fc\u5206\u5e03\u3092\u8a08\u6e2c\u3057\u3001\u904b\u52d5\u30a8\u30cd\u30eb\u30ae\u30fc\u304b\u3089\u5149\u5b50\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u5dee\u3057\u5f15\u304f\u3053\u3068\u3067\u3001\u675f\u7e1b\u3055\u308c\u3066\u3044\u305f\u96fb\u5b50\u6570\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u5206\u5e03\u3092\u8a08\u6e2c\u3059\u308b\u5b9f\u9a13\u624b\u6cd5\u3067\u3042\u308b\u3002<\/p>\n<p>\u203b4\u3000\u786cX\u7dda\u5149\u96fb\u5b50\u5206\u5149<br \/>\n\u52b1\u8d77\u5149\u3068\u3057\u3066\u786c\uff38\u7dda\u3092\u5229\u7528\u3059\u308b\u5149\u96fb\u5b50\u5206\u5149\u3002\u56fa\u4f53\u306b\u9069\u7528\u3059\u308b\u5834\u5408\u3001\u5149\u96fb\u5b50\u306e\u904b\u52d5\u30a8\u30cd\u30eb\u30ae\u30fc\u304c\u5927\u304d\u3044\u3053\u3068\u304b\u3089\u3001\u56fa\u4f53\u5185\u90e8\u304b\u3089\u653e\u51fa\u3055\u308c\u305f\u96fb\u5b50\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u5206\u5e03\u304c\u5f97\u3089\u308c\u308b\u3002<\/p>\n<h4>\u8ad6\u6587\u60c5\u5831<\/h4>\n<p>\u96d1\u8a8c\u540d\uff1aJournal of the American Chemical Society<br \/>\n\u8ad6\u6587\u540d\uff1a4s molecular orbitals and strongly correlated 3d states in TiO<sub>x<\/sub> and VO<sub>x<br \/>\n<\/sub>\u57f7\u7b46\u8005\u540d\uff08\u6240\u5c5e\u6a5f\u95a2\u540d\uff09\uff1aDaisuke Takegami(\u6771\u4eac\u90fd\u7acb\u5927\u5b66), Anna Melendez-Sans(\u30de\u30c3\u30af\u30b9\u30d7\u30e9\u30f3\u30af\u56fa\u4f53\u5316\u5b66\u7269\u7406\u5b66\u7814\u7a76\u6240), Takashi Miyoshino(\u65e9\u7a32\u7530\u5927\u5b66), Ryo Nakamura(\u65e9\u7a32\u7530\u5927\u5b66), Miguel Ferreira-Carvalho(\u30de\u30c3\u30af\u30b9\u30d7\u30e9\u30f3\u30af\u56fa\u4f53\u5316\u5b66\u7269\u7406\u5b66\u7814\u7a76\u6240), Georg Poelchen(Max Planck\u56fa\u4f53\u5316\u5b66\u7814\u7a76\u6240), Chun-Fu Chang(\u30de\u30c3\u30af\u30b9\u30d7\u30e9\u30f3\u30af\u56fa\u4f53\u5316\u5b66\u7269\u7406\u5b66\u7814\u7a76\u6240), Masato Yoshimura(\u56fd\u5bb6\u540c\u6b69\u8f3b\u5c04\u7814\u7a76\u4e2d\u5fc3), Ku-Ding Tsuei(\u56fd\u5bb6\u540c\u6b69\u8f3b\u5c04\u7814\u7a76\u4e2d\u5fc3), Haruka Matsumoto(\u65e9\u7a32\u7530\u5927\u5b66), Asuka Yanagida(\u65e9\u7a32\u7530\u5927\u5b66), Ryota Yoshimura(\u65e9\u7a32\u7530\u5927\u5b66), Suguru Yano(\u65e9\u7a32\u7530\u5927\u5b66), Takumi Iwata(\u65e9\u7a32\u7530\u5927\u5b66), Takuro Katsufuji(\u65e9\u7a32\u7530\u5927\u5b66), Atsushi Hariki(\u5927\u962a\u516c\u7acb\u5927\u5b66), Liu-Hao Tjeng(\u30de\u30c3\u30af\u30b9\u30d7\u30e9\u30f3\u30af\u56fa\u4f53\u5316\u5b66\u7269\u7406\u5b66\u7814\u7a76\u6240), Takashi Mizokawa(\u65e9\u7a32\u7530\u5927\u5b66)<br \/>\n\u63b2\u8f09\u65e5\u6642\uff1a2026\u5e744\u670818\u65e5<br \/>\n\u63b2\u8f09URL\uff1a<a href=\"https:\/\/acs.figshare.com\/articles\/journal_contribution\/4s_Molecular_Orbitals_and_Strongly_Correlated_3d_States_in_TiO_sub_x_sub_and_VO_sub_x_sub_\/32046359?file=63829892\">https:\/\/acs.figshare.com\/articles\/journal_contribution\/4s_Molecular_Orbitals_and_Strongly_Correlated_3d_Sta<br \/>\ntes_in_TiO_sub_x_sub_and_VO_sub_x_sub_\/32046359?file=63829892<\/a><br \/>\nDOI\uff1a<a href=\"https:\/\/doi.org\/10.1021\/jacs.5c22806.s001\">https:\/\/doi.org\/10.1021\/jacs.5c22806.s001<\/a><\/p>\n<h4><strong>\u7814\u7a76\u52a9\u6210<\/strong><\/h4>\n<p>\u7814\u7a76\u8cbb\u540d\uff1a\u65e5\u672c\u5b66\u8853\u632f\u8208\u4f1a \u79d1\u5b66\u7814\u7a76\u8cbb\u52a9\u6210\u4e8b\u696d \u57fa\u76e4\u7814\u7a76\uff08B\uff09<br \/>\n\u8ab2\u984c\u756a\u53f7\uff1a22H01172<br \/>\n\u7814\u7a76\u8ab2\u984c\u540d\uff1a\u8907\u5408\u81ea\u7531\u5ea6\u306b\u7531\u6765\u3059\u308b\u65b0\u898f\u78c1\u6c17\u4f1d\u5c0e\u7269\u8cea\u306e\u63a2\u7d22\u3068\u65b0\u898f\u7269\u6027<br \/>\n\u7814\u7a76\u4ee3\u8868\u8005\u540d\uff08\u6240\u5c5e\u6a5f\u95a2\u540d\uff09\uff1a\u52dd\u85e4\u3000\u62d3\u90ce\uff08\u65e9\u7a32\u7530\u5927\u5b66\uff09<\/p>\n<p>\u7814\u7a76\u8cbb\u540d\uff1a\u65e5\u672c\u5b66\u8853\u632f\u8208\u4f1a \u79d1\u5b66\u7814\u7a76\u8cbb\u52a9\u6210\u4e8b\u696d \u57fa\u76e4\u7814\u7a76\uff08B\uff09<br \/>\n\u8ab2\u984c\u756a\u53f7\uff1a25K00961<br \/>\n\u7814\u7a76\u8ab2\u984c\u540d\uff1a\u91cf\u5b50\u57cb\u3081\u8fbc\u307f\u7406\u8ad6\u3068\u7d71\u5408X\u7dda\u5206\u5149\u30c7\u30fc\u30bf\u306e\u878d\u5408\u306b\u3088\u308b\u5f37\u76f8\u95a2\u7269\u6027\u89e3\u6790\u6cd5<br \/>\n\u7814\u7a76\u4ee3\u8868\u8005\u540d\uff08\u6240\u5c5e\u6a5f\u95a2\u540d\uff09\uff1a\u64ad\u6728 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