24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 2553  |  »Ø¸´: 13
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

19830827

ľ³æ (СÓÐÃûÆø)

[ÇóÖú] ¹ØÓÚ¡°Ãܶȷºº¯£¨DFT£©¡±£¬°ïæ·­ÒëÒ»¶Î»°£¡

±¾È˲»ÊǸãÀíÂÛ¼ÆËãµÄ£¬ÏÖÔÚдÂÛÎÄÐèÒªÓõ½Ãܶȷºº¯£¨DFT£©µÄһЩ֪ʶ£¬ÄÄλºÃÐÄµÄ³æ³æÄܰïæ·­ÒëÒ»ÏÂÏÂÃæµÄÒ»¶Î»°£¬±ÉÈ˲»Ê¤¸Ð¼¤£¡¿ÉÒÔÖ±½Ó»Ø¸´£¬·¢Õ¾ÄÚÐÅ£¬Ò²¿ÉÒÔ·¢Ë͵½ÎÒµÄÓÊÏ䣺guzheng0827@163.com¡£±¾ÈËÊÕµ½À´Ðźó£¬Ò»¶¨·îÉÏ60½ð±Ò£¬Èç¹û·­ÒëµÃ·Ç³£Í¨Ë³Á÷³©£¬ÔÙÔùËÍ20½ð±Ò£¡Ê®·Ö¸Ðл£¬ÐÁ¿àÁË£¡

DFT Calculations
To investigate the energy and structural details of water, hydrogen and 1,3- butadiene on clean Au surface, all DFT calculations were performed with the program Dmol package in Materials Studio 4.3. The electronic structures were obtained by solving the Kohn-Sham (KS) equation self-consistently in the condition of spin unrestricted while the density functional theory was used for core electrons employing the PW91 generalized gradient approximation (GGA) to the exchange-correlation energy. Double-numeric quality basis set with polarization functions (DNP) was used. These methods were widely used in the past to study adsorption processes yielding reliable results both on adsorbents and metal surfaces. Geometry optimizations were performed with the convergence criterion of 0.004 Ha/Å for the gradient and 0.005 Å for the displacement. The metal surface was modeled by a periodical array of two-layered slabs separated by 10 Å of vacuum region. A (3¡Á4) unit cell was chosen, which means a monolayer of adsorbates with coverage of 1/12 ML. The geometrical optimization including all degrees of freedom of adsorbates and the first layer of metal were considered. In this work, the adsorption energy (Qads) of species A on Au surface (M) is calculated according to the formula Qads(A) = EA/M-EM-EA, where E is the calculated total energy.
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

crazysniper

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

½á¹¹ÓÅ»¯²ÉÓÃÊÕÁ²ÐÔÅж¨×¼Ôò£¬¶ÔÓÚÌݶÈÊÇ0.004 Ha/Å£¬ÒÆÎ»ÊÇ0.005 Å¡£Ä£Äâ½ðÊô±íÃæÎªÓÉ10 ŵÄÕæ¿ÕÇøÓò¸ô¿ªµÄË«²ã±¡²ãÕóÁС£
8Â¥2012-03-28 17:24:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 14 ¸ö»Ø´ð

crazysniper

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ...
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
19830827: ½ð±Ò+60, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸, ·Ç³£¸Ðл£¬ÐÁ¿àÁË£¡ 2012-03-29 10:14:57
µÚÒ»¾ä£º²ÉÓÃMaterials Studio 4.3ÖеÄDmol³ÌÐò°ü½øÐÐDFT¼ÆËãÀ´Ñо¿¸É¾»½ð±íÃæÉÏË®¡¢ÇâÆøºÍ1,3-¶¡¶þÏ©µÄÄÜÁ¿£¨¿ÉÄÜÊÇ×ÔÓÉÄÜ£©ºÍ½á¹¹ÌØÕ÷¡£
2Â¥2012-03-28 15:56:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

19830827

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by crazysniper at 2012-03-28 15:56:41:
µÚÒ»¾ä£º²ÉÓÃMaterials Studio 4.3ÖеÄDmol³ÌÐò°ü½øÐÐDFT¼ÆËãÀ´Ñо¿¸É¾»½ð±íÃæÉÏË®¡¢ÇâÆøºÍ1,3-¶¡¶þÏ©µÄÄÜÁ¿£¨¿ÉÄÜÊÇ×ÔÓÉÄÜ£©ºÍ½á¹¹ÌØÕ÷¡£

Èç¹û·½±ãµÄ»°£¬¿ÉÒÔ°ïæȫ²¿·­ÒëÒ»±éÂð£¿Ð»Ð»
3Â¥2012-03-28 16:37:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

19830827

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by crazysniper at 2012-03-28 16:46:01:
µÈÒ»»á£¬ÂíÉϵÄ

·Ç³£¸Ðл£¬½ñÍíÎÒÓеãÊ£¬¿ÉÄܲ»Äܼ°Ê±¸øÄú½ð±Ò£¬Ã÷ÌìÔçÉÏÒ»ÉÏÍø¾ÍÁ¢ÂíÈ«²¿¸øÄú¹þ£¡Ê®·Ö¸Ðл£¬ÄúæO(¡É_¡É)O~
5Â¥2012-03-28 17:00:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡· +6 scalable 2026-08-24 6/300 2026-08-24 20:28 by ¿àº®À´Ïã
[»ù½ðÉêÇë] ÎÒÃæÉÏÍêµ°ÁË +9 ÇÒÌý»¢Ð¥ 2026-08-20 10/500 2026-08-24 20:08 by ¿àº®À´Ïã
[»ù½ðÉêÇë] ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî +21 koalala 2026-08-24 24/1200 2026-08-24 19:25 by ¼ÒÓëÔ¶·½
[»ù½ðÉêÇë] filecode£¬4¸öjtjcÁË +14 ziyangfang 2026-08-19 17/850 2026-08-24 18:37 by ¹þ¹þ¸ò£¿
[»ù½ðÉêÇë] ûÓÐÈκÎÏûÏ¢-ÊDz»ÊǾÍÁ¹ÁË +6 ͼÀ²Í¼À² 2026-08-24 6/300 2026-08-24 17:44 by ССºì·«
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +17 ÑòÑü°å 2026-08-21 19/950 2026-08-24 16:52 by iaeyuan
[»ù½ðÉêÇë] ½ñÈÕ²»·Å°ñ£¿Íø´«¹ú×ÔȻԤ¼Æ 8 Ô 27 Èտɲé½á¹û +17 ҽѧÀÏÄк¢ 2026-08-20 21/1050 2026-08-24 14:21 by refreshing11
[»ù½ðÉêÇë] ÈÃÎÒÖÐÒ»¸öÃæÉϰɣ¡ +13 ´óƼ1987 2026-08-20 16/800 2026-08-24 10:23 by ̫ɵÁË
[»ù½ðÉêÇë] ·Å°ñǰµÄ²»µ­¶¨ 20+4 snowwithsea 2026-08-19 17/850 2026-08-24 10:20 by echo8914667
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +4 chengyan1220 2026-08-23 4/200 2026-08-24 08:47 by gloomy6159
[»ù½ðÉêÇë] ʲôʱºò¿ª½±£¿ +10 CrisMessi 2026-08-18 11/550 2026-08-24 06:50 by ¿ªÐĵÄСʨ×Ó
[»ù½ðÉêÇë] ½ñÌì·Å°ñÂ𣿠+15 ²¼²¼ºÍÒ»¶þ 2026-08-19 16/800 2026-08-23 09:55 by ÕÅ´ºÉú
[»ù½ðÉêÇë] Ö»ÓÐÿÄêÕâÖÖʱºòÀ´¹ä¹äСľ³æ +24 yaoyewhu2008 2026-08-20 26/1300 2026-08-22 17:43 by kammury
[»ù½ðÉêÇë] ½ñÌì»ù½ð»á³ö½á¹ûÂð£¿20260819 +16 kkkl_v 2026-08-19 17/850 2026-08-22 16:12 by °¢²¼Abu
[»ù½ðÉêÇë] ʱ¼ä´ÁÓÖ±äÁË +13 wuchongjun 2026-08-20 19/950 2026-08-21 17:21 by ×Ïɼ´¼
[»ù½ðÉêÇë] Ó¦¸ÃÊÇÏÂÖÜÈý26ÈÕ¹«²¼Á˰ɣ¿ +4 ¹þ¹þ¸ò£¿ 2026-08-21 4/200 2026-08-21 10:58 by Vivilian
[»ù½ðÉêÇë] »ù½ð°¡»ù½ð +4 longfie172 2026-08-20 4/200 2026-08-21 08:58 by mark mao
[»ù½ðÉêÇë] Ã÷Ìì·Å°ñ£¿ +5 Shxjjxjkx 2026-08-18 5/250 2026-08-18 18:14 by -´ó´ó´ó´ó´ó-
[»ù½ðÉêÇë] ½ñÌìά»¤ÏµÍ³Î¬»¤ ×£ËùÓÐÈË ¸ßÖÐ +8 gjjjzhong 2026-08-18 9/450 2026-08-18 13:01 by ¼ÒÓëÔ¶·½
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û