| ²é¿´: 3684 | »Ø¸´: 8 | |||
dragon5061ÖÁ×ðľ³æ (ÕýʽдÊÖ)
ѧÉú
|
[½»Á÷]
¡¾ÇóÖú¡¿¸ß˹¼ÆËãÖÐÈçºÎ¶³½áÒ»²¿·ÖÔ×Ó ÒÑÓÐ4È˲ÎÓë
|
|
ÄÄλ´óÏÀÖªµÀÔÚ¸ß˹¼ÆËãÖÐÈçºÎ¶³½áÒ»²¿·ÖÔ×Ó£¬¿´ÎÄÏ×ʱ¿´µ½¡°the SiH3 group at each terminal of the cluster model was frozen to retain the constraint originated from the 3D crystal lattices¡±£¬¾´Çë¸÷λָµ¼Ò»Ï£¬²»Ê¤¸Ð¼¤£¡ Thank you very much! |
» ²ÂÄãϲ»¶
PDFÔÚÏßѹËõÈí¼þ
ÒѾÓÐ5È˻ظ´
²ÄÁÏ/»¯Ñ§Ïà¹Ø×¨Òµ2026¼¶Ñ§Êõ/רҵÐÍ˶ʿÑо¿Éú
ÒѾÓÐ19È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ60È˻ظ´
Çó´ß»¯×÷Óûù´¡µÚÈý°æ £¨Õ翪¼ª) ¿Î¼þ
ÒѾÓÐ3È˻ظ´
26Äê²ÄÁÏ/»¯Ñ§Ïà¹Ø×¨Òµ²©Ê¿Ñо¿ÉúÕÐÉú ÎÂÖÝ´óѧ»¯Ñ§Óë²ÄÁϹ¤³ÌѧԺ(26ÄêÇï¼¾Èëѧ)
ÒѾÓÐ0È˻ظ´
¹þ¶û±õ¹¤Òµ´óѧ£¨ÉîÛÚ£©ÂÌÉ«»¯Ñ§ÍŶÓÕÐÊÕ2026ÄêÇï¼¾Èëѧ²©Ê¿Éú
ÒѾÓÐ11È˻ظ´
°Ä´óÀûÑÇÀ¥Ê¿À¼¿Æ¼¼´óѧPhD²©Ê¿½±Ñ§½ð
ÒѾÓÐ0È˻ظ´
ÇóÖúµç´ß»¯¼ÁÖÆ±¸£¬ÔõôÔÚ̼²¼±íÃæÉú³¤PdCoºÏ½ð
ÒѾÓÐ0È˻ظ´
ÇóÖúµç´ß»¯¼ÁÖÆ±¸£¬ÔõôÔÚ̼²¼±íÃæÉú³¤PdCoºÏ½ð
ÒѾÓÐ0È˻ظ´
304Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¡¾ÇóÖú¡¿¸ß˹¼ÆËãHOMO¹ìµÀÈçºÎÑ¡Óûùº¯Êý£¿
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú¡¿µç×Ó̬µÄ±íʾ·½·¨
ÒѾÓÐ3È˻ظ´
¡¾ÇóÖú¡¿DMOL ¹¹½¨´ØÄ£ÐÍÈçºÎÌí¼ÓµãµçºÉÀ´Ïû³ý±ß½çЧӦ
ÒѾÓÐ15È˻ظ´
¡¾ÇóÖú¡¿siestaÖÐÔõô¹¹ÔìB3LYP·ºº¯¡¾Íê½á¡¿
ÒѾÓÐ9È˻ظ´
¡¾ÇóÖú¡¿ÈçºÎÓøß˹ÄâºÏ²ÎÊý¼ÆËãDSCÖнᾧ·åµÄ°ë¸ß¿í
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú¡¿Ô¤²â¼¤·¢Ì¬ÊÙÃü
ÒѾÓÐ20È˻ظ´
¡¾ÇóÖú³É¹¦¡¿Ç󣺹ìµÀ³É·Ö·ÖÎö
ÒѾÓÐ4È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚadv mater 08ÄêһƪÂÛÎÄÖÐtddft¼ÆËãµÄһЩÒÉÎÊ£¬Çë¸ßÊÖÖ¸Õý
ÒѾÓÐ12È˻ظ´
¡¾ÌÖÂÛ¡¿´ó¼Ò¼ÆËãÖØÔªËØµÄÐÔÖÊʱÓÐûÓп¼ÂÇÏà¶ÔÂÛÐ§Ó¦ÄØ£¿
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿¸ß˹ÖÐÔõô¼ÆËã¹ìµÀ´Å¾Ø
ÒѾÓÐ6È˻ظ´

2008´ÓÈÝ
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 613.9
- Ìû×Ó: 246
- ÔÚÏß: 134.3Сʱ
- ³æºÅ: 646545
- ×¢²á: 2008-11-05
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡ï
heyo_123(½ð±Ò+1):¹ÄÀøÓ¦Öú£¡£¡ 2010-06-24 08:44:44
dragon5061(½ð±Ò+5):¶àлÄãµÄ°ïÖú£¬²»Ê¤¸Ð¼¤£¡ 2010-06-24 09:26:39
heyo_123(½ð±Ò+1):¹ÄÀøÓ¦Öú£¡£¡ 2010-06-24 08:44:44
dragon5061(½ð±Ò+5):¶àлÄãµÄ°ïÖú£¬²»Ê¤¸Ð¼¤£¡ 2010-06-24 09:26:39
|
·½·¨1£º ÓÃGaussview´ò¿ªgjfÎļþ£¬gaussView/edit/redundant coordinates µã»÷×óÉϽǵÄÂÌÉ«¼ÓºÅ£¬ÔÚÏÂÃæµÄÑ¡ÏîÖÐcoordinatesÖÐÑ¡Ôñcartesian coordinate£¬ÏÂÃæµÄÑ¡ÏîÖÐÑ¡Ôñfreeze coordinate¡£È»ºóÔڽṹͼÖÐÑ¡ÔñÒª¶³½áµÄÔ×Ó£¬È»ºó±£´æ¾Í¿ÉÒÔÁË¡£ ·½·¨2£º Ö±½ÓÔÚgjfÎļþµÄ×ø±êºóÃæ¼Ó£ºX Ô×Ó±êºÅ F£¬Ã¿¸öÒª¶³½áµÄÔ×ÓÕ¼Ò»ÐС£ ÀýÈçÒª¶³½áµÚ23¡¢24ºÅÔ×Ó£¬ÔòÊäÈ룺 X 23 F X 24 F |
2Â¥2010-06-24 08:39:04
sophia_999
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 2791.9
- É¢½ð: 10
- Ìû×Ó: 187
- ÔÚÏß: 75.4Сʱ
- ³æºÅ: 369787
- ×¢²á: 2007-05-13
- רҵ: ÀíÂۺͼÆË㻯ѧ
3Â¥2010-06-24 09:46:51
dragon5061
ÖÁ×ðľ³æ (ÕýʽдÊÖ)
ѧÉú
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 11731.9
- É¢½ð: 2
- Ìû×Ó: 842
- ÔÚÏß: 531.2Сʱ
- ³æºÅ: 631715
- ×¢²á: 2008-10-20
- ÐÔ±ð: GG
- רҵ: ÎïÀíѧI

4Â¥2010-06-24 10:33:48
dragon5061
ÖÁ×ðľ³æ (ÕýʽдÊÖ)
ѧÉú
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 11731.9
- É¢½ð: 2
- Ìû×Ó: 842
- ÔÚÏß: 531.2Сʱ
- ³æºÅ: 631715
- ×¢²á: 2008-10-20
- ÐÔ±ð: GG
- רҵ: ÎïÀíѧI

5Â¥2010-06-24 10:35:55
liuxiaocunde
Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
¹ÅµÂÀï°²½«¾ü
- Ó¦Öú: 83 (³õÖÐÉú)
- ¹ó±ö: 2.195
- ½ð±Ò: 9333.7
- É¢½ð: 3014
- ºì»¨: 20
- Ìû×Ó: 1927
- ÔÚÏß: 716Сʱ
- ³æºÅ: 536180
- ×¢²á: 2008-03-30
- ÐÔ±ð: GG
- רҵ: ¹ÌÌåÎÞ»ú»¯Ñ§

6Â¥2010-06-24 10:44:58
2008´ÓÈÝ
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 613.9
- Ìû×Ó: 246
- ÔÚÏß: 134.3Сʱ
- ³æºÅ: 646545
- ×¢²á: 2008-11-05
- רҵ: ÀíÂۺͼÆË㻯ѧ
7Â¥2010-06-24 11:40:44
2008´ÓÈÝ
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 613.9
- Ìû×Ó: 246
- ÔÚÏß: 134.3Сʱ
- ³æºÅ: 646545
- ×¢²á: 2008-11-05
- רҵ: ÀíÂۺͼÆË㻯ѧ
8Â¥2010-06-24 11:43:10
875418128
½ð³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 14 (СѧÉú)
- ½ð±Ò: 4673.1
- É¢½ð: 263
- ºì»¨: 5
- Ìû×Ó: 1150
- ÔÚÏß: 2920.8Сʱ
- ³æºÅ: 1019115
- ×¢²á: 2010-05-15
- ÐÔ±ð: GG
- רҵ: ¸ß·Ö×Ó×é×°Ó볬·Ö×ӽṹ
¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
| Â¥Ö÷ÄܰÑthe SiH3 group at each terminal of the cluster model was frozen to retain the constraint originated from the 3D crystal latticesÕâ¾ä»°¶ÔÓ¦µÄÎÄÏ×·¢¸øÎÒ»òÕßÏàÓ¦µÄÁ´½Ó·¢¸øÎÒÂð£¿Ð¡³æÔÚ×öÓÅ»¯µÄʱºòÒ²ÓÃÁËÀàËÆµÄ·½·¨µ«ÊÇÏ£ÍûÄÜÕÒµ½ÎÄÏ×Ö§³Ö£¬·Ç³£¸Ðл£¡ |
9Â¥2015-09-13 14:38:09













»Ø¸´´ËÂ¥
