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cenwanglaiÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)
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nÐͲôÔÓFe2O3µÄµç×ÓÊäÔËÐÔÖÊ£¨Nano Letter, 2011£©£ºembedded cluster + ECPs
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ÕâÆªÎÄÕµļ¼ÊõÄѵãÔÚÄÄÀÐÂÓ±ÐÔÔÚÄÄÀ¼ÆËãÈí¼þÊÇNWChem+Gamess (ллsouledgeµÄÌáÐÑ). ÎÄÖÐÓÐÒÔϼ¸´¦ÎÒ²»Ã÷°×£º (1) ÏÂÃæFigure 1ÖÐÁ½¸öCluster,Ϊʲô×ó±ß´ø15¸ö¸ºµçºÉ£¬ÓÒ±ßÓÐ21¸ö¸ºµçºÉ£¿Figure 1µÄcaption˵ûÓÐÏÔʾcapping ECPsºÍpoint charge arrays.ÄÇôÈç¹û°ÑÕâÁ½ÏîÄÚÈÝÏÔʾ³öÀ´£¬»áÊǸöʲôÇé¿ö£¿ (2) capping aluminum effective core potentials (ECPs)ÊÇʲô£¿ÎÄÖÐ˵ÕâÁ½¸öclustersÖУ¬capping aluminum effective core potentials are used to replace Fe(III) cations that would have been bonded to the terminating oxygen anions.Use of such ECPs prevents electron density on the oxygen anions from artificially drifting outward, by providing effective Pauling repulsion at nearest neighbor cation sites. Al ECPs are used because they have similar ionic radii to Fe(III) cations.ΪʲôÕâÀï¿ÉÒÔÓÃAlµÄECPÀ´È¡´úFe(III)Àë×Ó£¿Õâ¶Î»°ÔÚ˵ʲô£¿ (3)ÎÄÖй«Ê½£¨3£©ÏÂÃæÒ»¶Î»°ÖÐ˵¡°The clusters with capping ECPs are embedded in a large point charge array meant to represent the extended ionic crystal, where charges of +3 and -2 represent Fe and O ions in the bulk, repectively, and the charges of ions on the edges or surfaces are determined through Evjen's method. The clusters and point charge arrays are built from the experimental crystal structure.¡±Ëƺõ¸ø³öÁ˹¹½¨Ä£Ð͵ÄÖØÒªÐÅÏ¢£¬ÌرðÊǵãµçºÉÕóÁУ¬ËµÊǸù¾ÝʵÑéµÄ¾§Ìå½á¹¹½¨Á¢µÄ¡£Õâ¶Î»°ÔÚ˵ʲô£¿ÔõôÑù¸ù¾ÝÕâÑùµÄÐÅÏ¢À´½¨Á¢ÕâÑùµÄÄ£ÐÍ£¿ (4)NWChemÒ²ÊÇ¿ÉÒÔ¼ÆËãCASSCF,ΪʲôÕâÆªÎÄÕµÄ×÷ÕßÒªÓÃGamessËãCASSCFÄØ£¿ @zhangguangping @valenhou001 @yjcmwgk @aylayl08 [ Last edited by cenwanglai on 2012-8-25 at 14:16 ] |
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cenwanglai
ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)
- 1STÇ¿Ìû: 5
- Ó¦Öú: 46 (СѧÉú)
- ¹ó±ö: 8.842
- ½ð±Ò: 7440.4
- Ìû×Ó: 5306
- ÔÚÏß: 1961.4Сʱ
- ³æºÅ: 537452
cenwanglai: »ØÌûÖö¥ 2012-08-22 10:06:12
11Â¥2012-08-22 10:00:23
cenwanglai
ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)
- 1STÇ¿Ìû: 5
- Ó¦Öú: 46 (СѧÉú)
- ¹ó±ö: 8.842
- ½ð±Ò: 7440.4
- Ìû×Ó: 5306
- ÔÚÏß: 1961.4Сʱ
- ³æºÅ: 537452
12Â¥2012-08-23 09:12:14
souledge
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cenwanglai: ½ð±Ò+5, лл»Ø¸´~¡£Õâ¼Ò»ï»¹»áÓÃvasp. 2012-08-20 23:46:20
xueht987: ½ð±Ò+1, ¹ÄÀø½»Á÷ 2012-08-21 09:12:34
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
cenwanglai: ½ð±Ò+5, лл»Ø¸´~¡£Õâ¼Ò»ï»¹»áÓÃvasp. 2012-08-20 23:46:20
xueht987: ½ð±Ò+1, ¹ÄÀø½»Á÷ 2012-08-21 09:12:34
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fegg7502
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5Â¥2012-08-21 11:37:02
zhangguangping
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cenwanglai
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- 1STÇ¿Ìû: 5
- Ó¦Öú: 46 (СѧÉú)
- ¹ó±ö: 8.842
- ½ð±Ò: 7440.4
- Ìû×Ó: 5306
- ÔÚÏß: 1961.4Сʱ
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7Â¥2012-08-21 17:10:16
zhangguangping
ľ³æ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 23
- Ó¦Öú: 71 (³õÖÐÉú)
- ¹ó±ö: 0.031
- ½ð±Ò: 1973.1
- Ìû×Ó: 2681
- ÔÚÏß: 2128.8Сʱ
- ³æºÅ: 529624
8Â¥2012-08-21 17:21:02
cenwanglai
ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)
- 1STÇ¿Ìû: 5
- Ó¦Öú: 46 (СѧÉú)
- ¹ó±ö: 8.842
- ½ð±Ò: 7440.4
- Ìû×Ó: 5306
- ÔÚÏß: 1961.4Сʱ
- ³æºÅ: 537452
9Â¥2012-08-21 22:54:08
13Â¥2012-08-23 20:54:32
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