{"id":129,"date":"2012-06-22T16:54:28","date_gmt":"2012-06-22T07:54:28","guid":{"rendered":""},"modified":"2013-10-26T06:12:47","modified_gmt":"2013-10-25T21:12:47","slug":"pt-111%e8%a1%a8%e9%9d%a2%e3%81%ab%e3%81%8a%e3%81%91%e3%82%8b%e6%b0%b4%e7%b4%a0%e5%88%86%e5%ad%90%e8%a7%a3%e9%9b%a2%e5%90%b8%e7%9d%80%e3%81%aeneb%e8%a7%a3%e6%9e%90-neb_pt111_h2","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=129","title":{"rendered":"Pt (111)\u8868\u9762\u306b\u304a\u3051\u308b\u6c34\u7d20\u5206\u5b50\u89e3\u96e2\u5438\u7740\u306eNEB\u89e3\u6790 NEB_Pt111_H2"},"content":{"rendered":"

\u6982\u8981<\/h3>\n

\u767d\u91d1\u306e(111)\u9762\u306b\u304a\u3051\u308b\u6c34\u7d20\u5206\u5b50\u306e\u5438\u7740\u89e3\u96e2\u904e\u7a0b\u3092NEB\u3092\u5229\u7528\u3057\u3066\u89e3\u6790\u3059\u308b\u3002\u59cb\u72b6\u614b\u3068\u7d42\u72b6\u614b\u306f\u4e0b\u56f3\u306b\u793a\u3059\u3088\u3046\u306a\u3082\u306e\u3067\u3042\u308b\u3002<\/p>\n

\"\" \"\"<\/p>\n

\u59cb\u72b6\u614b\u306f\u3001\u767d\u91d1\u8868\u9762\u304b\u30895Å\u307b\u3069\u96e2\u308c\u305f\u5834\u6240\u306b\u6c34\u7d20\u5206\u5b50\u304c\u914d\u7f6e\u3055\u308c\u305f\u72b6\u614b\u3067\u3042\u308b\u3002\u7d42\u72b6\u614b\u306f\u3001atop\u30b5\u30a4\u30c8\u306b\u6c34\u7d20\u5206\u5b50\u304c\u89e3\u96e2\u30fb\u5438\u7740\u3057\u305f\u72b6\u614b\u3067\u3042\u308b\u3002\u306a\u304a\u3001\u3053\u306e\u6642\u306e\u5438\u7740\u30a8\u30cd\u30eb\u30ae\u30fc\u306f\u6c34\u7d20\u5206\u5b501\u3064\u3042\u305f\u308a0.48 eV\u3067\u3042\u3063\u305f\u3002\u3053\u306e\u5024\u306f\u3001\u307b\u304b\u306e\u5438\u7740\u30b5\u30a4\u30c8\u306b\u95a2\u3057\u3066\u3082\u307b\u307c\u540c\u3058\u3067\u3042\u308b\u3002<\/p>\n

\u5b9f\u884c\u74b0\u5883<\/h3>\n

CPU: Intel Xeon 5450 3 GHz<\/p>\n

GPU:<\/p>\n

Memory:<\/p>\n

HDD:<\/p>\n

\u8a73\u7d30\u8aac\u660e<\/h3>\n\n\n\n\n\t<\/colgroup>\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n
\n\t\t\t\t\u9805\u76ee<\/th>\n\n\t\t\t\t\u8aac\u660e<\/th>\n<\/tr>\n<\/thead>\n
\n\t\t\t\t\u30bf\u30a4\u30c8\u30eb<\/th>\n\n\t\t\t\tNEB_Pt111_H2<\/td>\n<\/tr>\n
\n\t\t\t\t\u5229\u7528\u6a5f\u80fd<\/th>\n\n\t\t\t\tNEB\u8a08\u7b97\u6a5f\u80fd<\/td>\n<\/tr>\n
\n\t\t\t\t\u8a08\u7b97\u30bf\u30a4\u30d7<\/th>\n\n\t\t\t\t1\u56de\u306e\u8a08\u7b97<\/td>\n<\/tr>\n
\n\t\t\t\t\u4e26\u5217\u6570<\/th>\n\n\t\t\t\t6\u30d0\u30f3\u30c9\u4e26\u5217 2 k\u70b9\u4e26\u5217<\/td>\n<\/tr>\n
\n\t\t\t\t\u53c2\u7167\u8a08\u7b97\u6642\u9593<\/th>\n\n\t\t\t\tNEB 1\u30b9\u30c6\u30c3\u30d7\u3042\u305f\u308a6,000\u79d2\u7a0b\u5ea6<\/td>\n<\/tr>\n
\n\t\t\t\t\u7cfb\u306e\u7a2e\u985e<\/th>\n\n\t\t\t\t\u8cb4\u91d1\u5c5e\u8868\u9762<\/td>\n<\/tr>\n
\n\t\t\t\t\u5468\u671f\u6027<\/th>\n\n\t\t\t\t2\u6b21\u5143<\/td>\n<\/tr>\n
\n\t\t\t\t\u7d44\u6210<\/th>\n\n\t\t\t\tPt 28\u500b H 2\u500b<\/td>\n<\/tr>\n
\n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/th>\n\n\t\t\t\ta = 8.487 Å<\/td>\n<\/tr>\n
\n\t\t\t\tc = 13.55 Å<\/td>\n<\/tr>\n
\n\t\t\t\t\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/th>\n\n\t\t\t\t\u516d\u65b9<\/td>\n<\/tr>\n
\n\t\t\t\t\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30d5\u30a1\u30a4\u30eb<\/th>\n\n\t\t\t\tH_ggapbe_nc_01.pp<\/td>\n<\/tr>\n
\n\t\t\t\tPt_ggapbe_us_01.pp<\/td>\n<\/tr>\n
\n\t\t\t\t\u78c1\u6027<\/th>\n\n\t\t\t\t\u306a\u3057<\/td>\n<\/tr>\n
\n\t\t\t\t\u30ab\u30c3\u30c8\u30aa\u30d5\u30a8\u30cd\u30eb\u30ae\u30fc<\/th>\n\n\t\t\t\t25 Rydberg<\/td>\n<\/tr>\n
\n\t\t\t\tk\u70b9\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0<\/th>\n\n\t\t\t\t2×2×1<\/td>\n<\/tr>\n
\n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/th>\n\n\t\t\t\tDavidson→rmm<\/td>\n<\/tr>\n
\n\t\t\t\t\u96fb\u8377\u5bc6\u5ea6\u6df7\u5408\u6cd5<\/th>\n\n\t\t\t\tpulay, amix 0.3<\/td>\n<\/tr>\n
\n\t\t\t\t\u53ce\u675f\u5224\u5b9a<\/th>\n\n\t\t\t\t1e-9 3\u56de<\/td>\n<\/tr>\n
\n\t\t\t\t\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/th>\n\n\t\t\t\tNEB\u306e\u8a2d\u5b9a<\/td>\n<\/tr>\n
\n\t\t\t\t\u3000\u6700\u9069\u5316\u624b\u6cd5\uff1aquench<\/td>\n<\/tr>\n
\n\t\t\t\t  \u3070\u306d\u5b9a\u6570\uff1a0.03<\/td>\n<\/tr>\n
\n\t\t\t\t  \u521d\u671f\u30ec\u30d7\u30ea\u30ab\u306e\u6c7a\u3081\u65b9\uff1a\u7dda\u5f62\u88dc\u9593<\/td>\n<\/tr>\n
\n\t\t\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/th>\n\n\t\t\t\tchemical_reaction\/Pt111_H2_NEB<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

 <\/p>\n