24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 2326  |  »Ø¸´: 6
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

diyiyuanli

Òø³æ (СÓÐÃûÆø)

[ÇóÖú] DMol3²»ÊÕÁ²£¬energyÇúÏßÀ´»ØÕðµ´ ÒÑÓÐ1È˲ÎÓë

Ìåϵ£ºCu(001)Îü¸½CO·Ö×ÓµÄDMol3¼ÆËã
µ«ÊDz»ÊÕÁ²£¬ÎÒÔÚCASTEPÖÐÔø¾­Óöµ½¹ýÕâÖÖÇé¿ö£¬µ±Ê±ÊÇØÍÊÆµÄÑ¡ÔñÓÐÎó
Çë³æÓѰïæ·Ç½â¾öÒ»ÏÂDMol3µÄÎÊÌ⣬лл£¡

DMol3²»ÊÕÁ²£¬energyÇúÏßÀ´»ØÕðµ´
3.PNG


DMol3²»ÊÕÁ²£¬energyÇúÏßÀ´»ØÕðµ´-1
2.PNG


DMol3²»ÊÕÁ²£¬energyÇúÏßÀ´»ØÕðµ´-2
1.PNG


DMol3²»ÊÕÁ²£¬energyÇúÏßÀ´»ØÕðµ´-3
DMol3.PNG
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

¼ÆË㻯ѧ

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÀíÂÛ¼ÆËãºÜÓÐÒâ˼£¡
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

¡ï ¡ï
franch: ½ð±Ò+2, лл»ØÌû½»Á÷¡£¡£¡£ 2014-09-22 21:45:17
ÒýÓûØÌû:
3Â¥: Originally posted by diyiyuanli at 2014-09-18 20:26:10
лл£¡...

ÎÒ¾õµÃ¾§Ãæ¿ÉÄÜ̫СÁ˰ɣ¬¶øÇÒDmol3¾«¶ÈFine²Å»á±È½Ï¿É¿¿¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
4Â¥2014-09-18 21:11:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 7 ¸ö»Ø´ð

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

¡ï ¡ï
franch: ½ð±Ò+2, лл»ØÌû½»Á÷¡£¡£¡£ 2014-09-22 21:45:08
°ÑÄ£ÐÍ´«ÉÏÀ´£¬²¢ÇÒ°ÑoutmolÎļþ´«ÉÏÀ´¡£
Ŀǰ±È½ÏÓпÉÄܵľÍÊǽṹ²»ºÏÀíÈç¾§ÃæÌ«Ð¡¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
2Â¥2014-09-18 18:57:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

diyiyuanli

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2014-09-18 18:57:49
°ÑÄ£ÐÍ´«ÉÏÀ´£¬²¢ÇÒ°ÑoutmolÎļþ´«ÉÏÀ´¡£
Ŀǰ±È½ÏÓпÉÄܵľÍÊǽṹ²»ºÏÀíÈç¾§ÃæÌ«Ð¡¡£

лл£¡

» ±¾Ìû¸½¼þ×ÊÔ´Áбí

  • »¶Ó­¼à¶½ºÍ·´À¡£ºÐ¡Ä¾³æ½öÌṩ½»Á÷ƽ̨£¬²»¶Ô¸ÃÄÚÈݸºÔð¡£
    ±¾ÄÚÈÝÓÉÓû§×ÔÖ÷·¢²¼£¬Èç¹ûÆäÄÚÈÝÉæ¼°µ½ÖªÊ¶²úȨÎÊÌ⣬ÆäÔðÈÎÔÚÓÚÓû§±¾ÈË£¬Èç¶Ô°æÈ¨ÓÐÒìÒ飬ÇëÁªÏµÓÊÏ䣺xiaomuchong@tal.com
  • ¸½¼þ 1 : outmol.txt
  • 2014-09-18 20:26:01, 96.46 K
  • ¸½¼þ 2 : Cu-CO.png
  • 2014-09-18 20:26:02, 16.95 K
  • ¸½¼þ 3 : Cu(001).xsd
  • 2014-09-18 20:26:03, 12.72 K
ÀíÂÛ¼ÆËãºÜÓÐÒâ˼£¡
3Â¥2014-09-18 20:26:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

¡ï ¡ï
franch: ½ð±Ò+2, лл»ØÌû½»Á÷¡£¡£¡£ 2014-09-22 21:53:33
¾«¶ÈÌ«µÍÁË£¬ÎÒÓÃfine¾«¶ÈÒ»»á¶ù¾ÍÊÕÁ²ÁË¡£

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
5Â¥2014-09-18 21:32:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¹«Åɳö¹ú] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8.O.551.O.5.4,¿ÆÄ¿È«,¿ÉÙ¤¼± +3 PbwVEMK5haaE 2026-08-25 5/250 2026-08-26 05:09 by cNXvBfCpiZOM
[¿¼ÑÐ] ÊÛSCIÒ»ÇøT0PÎÄÕ£¬ÎÒ:8.O.55.1.O.5.4,¿ÆÄ¿È«,¿É+¼± +3 7K1CJE38xLG4 2026-08-25 4/200 2026-08-26 02:04 by cNXvBfCpiZOM
[»ù½ðÉêÇë] 2026Äê8ÔÂ25ÈÕ¹ú×ÔÈ»·Å°ñǰͻȻÊÕµ½ÁÐÈëÆÀÉóר¼ÒÓʼþ£¬ÓйØÏµÂ𣿠+17 ľˮ˼¶¹ 2026-08-25 20/1000 2026-08-26 01:26 by chengyan1220
[»ù½ðÉêÇë] ÓÐûÓдóÉñ°ïÎÒ¿´¿´»ù½ð´úÂë 28+4 1234567wang 2026-08-24 10/500 2026-08-25 19:15 by lfy8008
[»ù½ðÉêÇë] ·Å°ñǰµÄ²»µ­¶¨ 20+4 snowwithsea 2026-08-19 19/950 2026-08-25 17:57 by chick875
[»ù½ðÉêÇë] ijЩ»ú¹¹£¬ÒÔЧÂʵÍΪÈÙ£¬ÒÔЧÂʵÍ×÷Ϊ´æÔڸР+9 yuleib84 2026-08-25 10/500 2026-08-25 17:14 by alexon
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +20 ÑòÑü°å 2026-08-21 23/1150 2026-08-25 16:34 by zsna
[»ù½ðÉêÇë] ½ñÈÕ²»·Å°ñ£¿Íø´«¹ú×ÔȻԤ¼Æ 8 Ô 27 Èտɲé½á¹û +17 ҽѧÀÏÄк¢ 2026-08-20 22/1100 2026-08-25 15:36 by ҽѧÀÏÄк¢
[»ù½ðÉêÇë] ÈËÆø²»ÐÐÁË +11 fansofjerry 2026-08-21 11/550 2026-08-25 11:04 by ¹Â¶ÀµÄÓ¢ÐÛ6
[½Ìʦ֮¼Ò] µ¼Ê¦Í²ۣºÎÒÔõô̯ÉÏÁËÕâô¸ö¼«Æ·Ñо¿Éú£¡ +3 ËÕ¶«ÆÂ¶þÊÀ 2026-08-23 3/150 2026-08-25 10:35 by shisan1313
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +5 process2012 2026-08-23 7/350 2026-08-25 09:42 by huixian257
[»ù½ðÉêÇë] ÎÒÃæÉÏÍêµ°ÁË +13 ÇÒÌý»¢Ð¥ 2026-08-20 14/700 2026-08-25 09:10 by mrkang
[»ù½ðÉêÇë] Ö»ÓÐÿÄêÕâÖÖʱºòÀ´¹ä¹äСľ³æ +25 yaoyewhu2008 2026-08-20 27/1350 2026-08-25 08:01 by Equinoxhua
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
[»ù½ðÉêÇë] ʱ¼ä´Á½ñÌ죬20ºÅ±äÁË +5 archvillain 2026-08-20 5/250 2026-08-22 06:12 by hui_daxiao
[»ù½ðÉêÇë] ¿´À´½ñÌì²»»á·Å°ñÁË£¿ +8 chengyan1220 2026-08-21 11/550 2026-08-21 17:52 by dcqxinyang
[»ù½ðÉêÇë] ʱ¼ä´ÁÓÖ±äÁË +13 wuchongjun 2026-08-20 19/950 2026-08-21 17:21 by ×Ïɼ´¼
[»ù½ðÉêÇë] ½ñÌì·Å°ñûϷÁ衃 +9 yuleib84 2026-08-19 11/550 2026-08-21 10:06 by gltch
[»ù½ðÉêÇë] »ù½ð°¡»ù½ð +4 longfie172 2026-08-20 4/200 2026-08-21 08:58 by mark mao
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û