²é¿´: 998  |  »Ø¸´: 4

wjqhp

ľ³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾Òѽâ¾ö¡¿Boehmite ¾§Ìå½á¹¹Ôõô»­ÄØ ÒÑÓÐ3È˲ÎÓë

´ó¼ÒºÃ£¬ÓиöÎÊÌâÇë½Ìһϴó¼Ò¡££¨ Materials Studio 4.4£©
ÎÒÏë»­³öboehmiteµÄ½á¹¹£¬µ«ÊÇÆäÖеÄÇâÔ­×Ó£¬ÊÇ50%ռλµÄ¡£¾¡¹ÜÎÒÔÚoccupancyÀïÃæÐ´³É0.5£¬µ«×îºóµÄ½á¹¹Í¼ÉÏÒÀÈ»ÊÇËùÓÐÇâÔ­×Ó¶¼ÏÔʾ£¬ÕâÑù¾§°ûÖоͶàÓàÁË4¸öÇ⣬ÎÞ·¨È¥µô¡£¶øÇÒ£¬ÇâÔ­×ÓÓ¦¸ÃºÍÑõÔ­×ÓÐγÉÇâ¼üµÄ¡£
ÓпյÄÍøÓѰ￴һϰɣ¬Ð»Ð»ÁË¡£

The problem may be in the occupancy of hydrogen. I have already changed the occupancy of hydrogen to 0.5 during building the crystal. However, all the hydrogen atoms always displayed in the unit cell. It looks like a wrong structure. How can I make the hydrogen atoms just show 1/2?

¾§°û²ÎÊý£º
Space group: 63-amam,a=3.693,b=12.22,c=2.865;
Atom positions: Al (0.25,-0.3178,0),O1( 0.25,0.2897,0),O2(0.25, 0.0809,0),1/2 H (0.396,0.038,0).
Structure refs: Clays and clay Minerals, 1981, 29(6):435-445.

Thank you very much.

Leo

[ Last edited by wjqhp on 2010-6-26 at 23:51 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

QQ£º584473782»¶Ó­·ÃÎÊhttp://leorunfast.wordpress.com
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

s20080718

½ð³æ (ÖøÃûдÊÖ)

·¢ÏÖÎÊÌâ¡¢·ÖÎöÎÊÌâ¡¢½â¾öÎÊÌâ

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
¶¥Ï¡£¡£¡£¡£¡£¡£¹Ø×¢  ¸ßÊֻشð
½â¾öÎÊÌâµÄ¹Ø¼üÔÚÓÚ´ó¼ÒÒ»ÆðÓÃÐĽ»Á÷£¡
2Â¥2010-06-23 08:37:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wjqhp

ľ³æ (ÕýʽдÊÖ)

The question has been tetatively solved by the following way:

Change the unit cell to super cell for changing the symmetry of unit cell;
Remove the extraneous H atoms manually;
Find symmetry again and impose it to the new structure.
That is all.
QQ£º584473782»¶Ó­·ÃÎÊhttp://leorunfast.wordpress.com
3Â¥2010-06-26 23:50:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cenwanglai

ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)

ÀϺÍɽâ«ËöÅɾŶÎ

ÓÅÐã°æÖ÷

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zzy870720z(½ð±Ò+1):ллÌÖÂÛ 2010-06-27 16:55:33
ÒýÓûØÌû:
Originally posted by wjqhp at 2010-06-26 23:50:36:
The question has been tetatively solved by the following way:

Change the unit cell to super cell for changing the symmetry of unit cell;
Remove the extraneous H atoms manually;
Find symmetry a ...

0.5ռλµÄ»°ÊÇ×öÁ½¸öÔ­°ûµÄsupercell ,È»ºóÈ¥µôÆäÖÐÒ»¸öÔ­°ûÖеÄH?

0.25ռλµÄ»°ÊÇ×öËĸöÔ­°ûµÄsupercell,È»ºóÈ¥µôÆäÖÐÈý¸öÔ­°ûÖеÄH?

ÄÇÕâÑùÊDz»ÊÇûÓбØÒªÉèÖÃoccupancyÁË?Ö±½Ó¸ù¾Ýoccupancy×ösupercell¾ÍºÃÁË?
4Â¥2010-06-27 08:49:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wjqhp

ľ³æ (ÕýʽдÊÖ)

¡ï
aylayl08(½ð±Ò+1):¶ÔÓÚÕ¼¾Ý·Ç1µÄÇé¿ö£¬Ä¿Ç°Ò²Ö»ÄÜÕâô×ö¡£ лл½»Á÷ 2010-06-27 09:31:50
ÒýÓûØÌû:
Originally posted by cenwanglai at 2010-06-27 08:49:46:


0.5ռλµÄ»°ÊÇ×öÁ½¸öÔ­°ûµÄsupercell ,È»ºóÈ¥µôÆäÖÐÒ»¸öÔ­°ûÖеÄH?

0.25ռλµÄ»°ÊÇ×öËĸöÔ­°ûµÄsupercell,È»ºóÈ¥µôÆäÖÐÈý¸öÔ­°ûÖеÄH?

ÄÇÕâÑùÊDz»ÊÇûÓбØÒªÉèÖÃoccupancyÁË?Ö±½Ó¸ù¾Ýoccupancy×ösuperc ...

occupancyÖ±½ÓÉèÖÃΪ1£¬È»ºó°ÑÔ­°û¸Ä³Ésupercell,,È¥µôÆäÖжàÓàÔ­×Ó£¬È»ºóÖØÐÂfind symmetry, impose...
ÎÒûÓбðµÄ°ì·¨£¬¾ÍÕâô¸ÉÁË.
QQ£º584473782»¶Ó­·ÃÎÊhttp://leorunfast.wordpress.com
5Â¥2010-06-27 09:05:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ wjqhp µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á 324·Ö +6 llllkkkhh 2026-03-18 6/300 2026-03-18 15:32 by cmz0325
[¿¼ÑÐ] 286Çóµ÷¼Á +6 lemonzzn 2026-03-16 9/450 2026-03-18 15:31 by vgtyfty
[¿¼ÑÐ] ÄÜÔ´²ÄÁÏ»¯Ñ§¿ÎÌâ×éÕÐÊÕ˶ʿÑо¿Éú8-10Ãû +4 ÍÑÓ±¶ø³ö 2026-03-16 9/450 2026-03-18 14:13 by ÍÑÓ±¶ø³ö
[¿¼ÑÐ] 288Çóµ÷¼Á£¬Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ071005 +4 ioodiiij 2026-03-17 4/200 2026-03-18 12:36 by Linda Hu
[˶²©¼ÒÔ°] ºþ±±¹¤Òµ´óѧ ÉúÃü¿ÆÑ§Ó뽡¿µÑ§Ôº-¿ÎÌâ×éÕÐÊÕ2026¼¶Ê³Æ·/ÉúÎï·½Ïò˶ʿ +3 1ϲ´º8 2026-03-17 5/250 2026-03-17 17:18 by ber´¨cool×Ó
[¿¼ÑÐ] 290Çóµ÷¼Á +6 ¿×Ö¾ºÆ 2026-03-12 11/550 2026-03-17 14:41 by ÖÜÖÛÖÛ77
[ÂÛÎÄͶ¸å] ÓÐûÓдóÀз¢Ð¡ÂÛÎÄÄÜ´øÎÒ¸ö¶þ×÷ +3 ÔöÈñ©ÈË 2026-03-17 4/200 2026-03-17 09:26 by xs74101122
[¿¼ÑÐ] Ò»Ö¾Ô¸£¬¸£ÖÝ´óѧ²ÄÁÏר˶339·ÖÇóµ÷¼Á +3 ľ×ÓmomoÇàÕù 2026-03-15 3/150 2026-03-17 07:52 by laoshidan
[¿¼ÑÐ] [µ¼Ê¦ÍƼö]Î÷ÄϿƼ¼´óѧ¹ú·À/²ÄÁϵ¼Ê¦ÍƼö +3 ¼â½ÇСºÉ 2026-03-16 6/300 2026-03-16 23:21 by ¼â½ÇСºÉ
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[¿¼ÑÐ] ÖпÆÔº²ÄÁÏ273Çóµ÷¼Á +4 yzydy 2026-03-15 4/200 2026-03-16 15:59 by Gaodh_82
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐʦ·¶071000£¬325Çóµ÷¼Á +6 RuitingC 2026-03-12 6/300 2026-03-16 14:50 by ¿Éµ­²»¿ÉÍü
[¿¼ÑÐ] 277²ÄÁÏ¿ÆÑ§Ó빤³Ì080500Çóµ÷¼Á +3 ×ÔÓɼå±ý¹û×Ó 2026-03-16 3/150 2026-03-16 14:10 by ÔËÆøyunqi
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +4 z1z2z3879 2026-03-14 5/250 2026-03-14 16:30 by JourneyLucky
[¿¼ÑÐ] 297Çóµ÷¼Á +4 ѧº£Æ¯²´ 2026-03-13 4/200 2026-03-14 11:51 by ÈÈÇéɳĮ
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304ÇóBÇøµ÷¼Á +6 Çñgl 2026-03-12 7/350 2026-03-13 23:24 by Çñgl
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤Çóµ÷¼ÁÒ»Ö¾Ô¸ 985 ×Ü·Ö 295 +8 dream¡­¡­ 2026-03-12 8/400 2026-03-13 22:17 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 311Çóµ÷¼Á +3 ¶¬Ê®Èý 2026-03-13 3/150 2026-03-13 20:41 by JourneyLucky
[¿¼ÑÐ] 310Çóµ÷¼Á +3 ¡¾ÉÏÉÏÇ©¡¿ 2026-03-11 3/150 2026-03-13 16:16 by JourneyLucky
[¿¼ÑÐ] ÍÁľµÚÒ»Ö¾Ô¸276Çóµ÷¼Á£¬¿ÆÑкͼ¼ÄÜÊ®·Ö·á¸»£¬ÇóÐÂÐË·½ÏòµÄµ¼Ê¦ÊÕÁô +3 ÍÁľСÌì²Å 2026-03-12 3/150 2026-03-13 15:01 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û