²é¿´: 4243  |  »Ø¸´: 16

hwceng0816

ľ³æ (ÖøÃûдÊÖ)

[ÇóÖú] ̬ÃܶȳɼüÓë·´¼ü ÒÑÓÐ1È˲ÎÓë

̬ÃܶÈͼ¿ÉÒÔ¿´³ö³É¼üÇøÓë·´¼üÇøÂð£¿
ÊDz»ÊÇ·ÑÃ×Äܼ¶Ò»ÏÂÊdzɼüÇø£¬ÒÔÉÏÊÇ·´¼üÇø£¿¶®µÃ°ïæ½âÊÍһϡ£Ð»Ð»£¡
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

µÚÒ»ÐÔ

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄǰ 50 Ãû )

souledge

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

¡ï ¡ï
franch: ½ð±Ò+2, ר¼Ò¿¼ºË, лл»ØÌû½»Á÷ 2012-08-16 01:01:32
Ïë¿´³É¼üºÍ·´¼ü¹ìµÀ£¬×îºÃÓûùÓÚobitalµÄbasis set£¬±ÈÈç¸÷ÖÖLMTO£¬LCAOÖ®ÀàµÄCOOP»òÕßCOHP·ÖÎö¡£µ±È»£¬ÏñGaussianÄÇÑùÓø÷ÖÖobital basis setµÄ¾Í¸üûÎÊÌâÁË¡£
ÖÁÓÚ·ÑÃ×Äܼ¶£¬100%²»ÊÇ·Ö½çÏß¡£²¢ÇÒÔÚ¾§ÌåÖУ¬Õý·´¼ü¿ÉÄÜÓлáÓоֲ¿Öصþ¡£
ÖÁÓÚΪʲô²»ÊÇ£¬LZ×Ô¼º×Ðϸ¶ÁÒ»¶ÁFermi LevelµÄ¶¨Ò壬»¹ÓÐÕý·´¼üµÄ¶¨Òå¾Í¸ÃÇå³þÁË¡£»òÕߣ¬LZÏÖÔÚÄÜ·ñÇå³þµÄ˵³öʲôÊÇFermi Level£¬Ê²Ã´ÊÇbondingºÍanti-bondingÄØ£¿
˼ÏëÖØÓÚ¼¼ÇÉ£¬ÄÚº­ÖØÓÚ±íÏó
2Â¥2012-08-15 17:33:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

souledge

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

½èÌûѰiamikaruk¡«Ê¹ÓÃRSPtÖеÄBCOOP¼ÆËãTiN£¨Fm-3m£©µÄbondingºÍanti-bonding״̬£¬µÃµ½Èçϵķֲ¼Í¼£¨ÄÜÁ¿µ¥Î»ÎªRy£©£º

²»¹ýÔõô¸Ð¾õÓÐÁ½¸öÎÊÌâÄØ¡«
µÚÒ»£¬·´¼üµÄÇøÓòÔ¶´óÓڳɼüµÄÇøÓò¡«
µÚ¶þ£¬ÔÚ0.8×óÓҵijɼüÇøÓò֮ǰ£¬³öÏÖÁË´óÁ¿µÄ·´¼ü¡«Ò»°ãÈÏΪ³É¼üµÄÄÜÁ¿ÒªµÍÓÚ·´¼ü°É¡«
µÚÈý£¬³É¼üºÍ·´¼üÖ®¼äÓ¦¸ÃÓÐÒ»¶ÎµÄÖØµþÇøÓò£¬ÓÃRSPtµÄBCOOPÈ´ÎÞ·¨±íÊ¾ÖØµþÎÊÌ⣬ÓÐÉñÂíÆäËû·½·¨½â¾öÕâ¸öô£¿
˼ÏëÖØÓÚ¼¼ÇÉ£¬ÄÚº­ÖØÓÚ±íÏó
9Â¥2012-08-18 11:56:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

souledge

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
9Â¥: Originally posted by souledge at 2012-08-18 11:56:51
½èÌûѰiamikaruk¡«Ê¹ÓÃRSPtÖеÄBCOOP¼ÆËãTiN£¨Fm-3m£©µÄbondingºÍanti-bonding״̬£¬µÃµ½Èçϵķֲ¼Í¼£¨ÄÜÁ¿µ¥Î»ÎªRy£©£º
a3/48/941486_1345261959_505.png
²»¹ýÔõô¸Ð¾õÓÐÁ½¸öÎÊÌâÄØ¡«
µÚÒ»£¬·´¼üµÄÇøÓòÔ¶´óÓÚ³É ...

OK£¬ÎÊÌâ½â¾ö£¬ÊǽÇÁ¿×ÓÊýµÄÉèÖÃÆ¥ÅäÎÊÌâ¡«
˼ÏëÖØÓÚ¼¼ÇÉ£¬ÄÚº­ÖØÓÚ±íÏó
10Â¥2012-08-18 13:23:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

souledge

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
WDD880227: ½ð±Ò+1, ¶àлָ½Ì 2012-08-20 09:56:11
ÒýÓûØÌû:
7Â¥: Originally posted by cenwanglai at 2012-08-17 14:11:05
²»ÄÜ´ÓÐÎ×´ÉÏÇø·Ö³É¼ü¹ìµÀºÍ·´¼ü¹ìµÀ~

¶ÔÓÚµ¼Ì壬Óиö½üËÆµÄÐÎ×´»®·Ö·½·¨£¬¾ÍÊÇÕÒpseudo-gap¡«Ò»°ãÈÏΪpseudo-gapµÄλÖÃÓëÕý·´¼ü½»½ç´¦Ïàͬ¡«
˼ÏëÖØÓÚ¼¼ÇÉ£¬ÄÚº­ÖØÓÚ±íÏó
11Â¥2012-08-18 14:34:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

hwceng0816

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by souledge at 2012-08-15 17:33:00
Ïë¿´³É¼üºÍ·´¼ü¹ìµÀ£¬×îºÃÓûùÓÚobitalµÄbasis set£¬±ÈÈç¸÷ÖÖLMTO£¬LCAOÖ®ÀàµÄCOOP»òÕßCOHP·ÖÎö¡£µ±È»£¬ÏñGaussianÄÇÑùÓø÷ÖÖobital basis setµÄ¾Í¸üûÎÊÌâÁË¡£
ÖÁÓÚ·ÑÃ×Äܼ¶£¬100%²»ÊÇ·Ö½çÏß¡£²¢ÇÒÔÚ¾§ÌåÖУ¬Õý·´ ...

Äã˵µÄÄÇЩ·ÖÎöÎÒ¶¼Ã»Ìý¹ý£¬ÎÒÓõÄÊÇCASTEP¼ÆËãµÃµ½µÄ ÎÄÏ×ÉÏ˵µÍÄܳɼüÇø  ¸ßÄÜ·´¼üÇø  ²»ÊǺܶ® Õâ·½ÃæµÄÀíÂÛûѧ
3Â¥2012-08-15 18:26:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

³É¹ã

Í­³æ (³õÈëÎÄ̳)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
WDD880227: ½ð±Ò+1, ллÌáʾ 2012-08-17 08:41:57
·ÑÃ×Äܼ¶À´Çø·Öbonding ºÍanti-bonding£¬ÕâÍêÈ«²»ÊÇÒ»»ØÊ£¬µ«ÊÇÒ»°ãµÄ£¬vbmΪbonding states£¬cbmΪanti-bonding states£¬µ±È»²»ÊÇÕâÖÖÇé¿öµÄ²ÄÁϺܶ࣬¿´bondingºÍanti-bonding£¬±È½ÏÖ±¹ÛºÍÏà¶Ô¼òµ¥µÄ·½·¨£¬¿ÉÒÔ¿´¿´¼üÉϵÄcharge density£¬ÓÉÐÎ×´À´Åжϡ£
4Â¥2012-08-17 00:48:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hwceng0816

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by ³É¹ã at 2012-08-17 00:48:16
·ÑÃ×Äܼ¶À´Çø·Öbonding ºÍanti-bonding£¬ÕâÍêÈ«²»ÊÇÒ»»ØÊ£¬µ«ÊÇÒ»°ãµÄ£¬vbmΪbonding states£¬cbmΪanti-bonding states£¬µ±È»²»ÊÇÕâÖÖÇé¿öµÄ²ÄÁϺܶ࣬¿´bondingºÍanti-bonding£¬±È½ÏÖ±¹ÛºÍÏà¶Ô¼òµ¥µÄ·½·¨£¬¿ÉÒÔ¿´ ...

ÐÎ×´À´Åжϣ¿¼òµ¥ËµÃ÷һϿÉÒÔ²»£¿¾Ù¸öÀý×ÓÒ²¿ÉÒÔ Ð»Ð»
5Â¥2012-08-17 06:34:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cenwanglai

ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)

ÀϺÍɽâ«ËöÅɾŶÎ

ÓÅÐã°æÖ÷

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
WDD880227: ½ð±Ò+1, ллָ½Ì 2012-08-18 08:54:21
Äڲ㷴¼üÒ²¿ÉÄܳöÏÖÔÚ·ÑÃ×Äܼ¶ÒÔÏ¡£

Íâ²ã·´¼ü¹ìµÀÈç¹ûÊǿյ쬾ÍÔÚ·ÑÃ×Äܼ¶ÒÔÉÏ¡£Ò²¿ÉÄܾÍÔÚ·ÑÃ×Äܼ¶ÏÂÃæÒ»µãµã¡£±ÈÈçO2»òÕßO2(1-)£¬»òÕßO2(2-).
6Â¥2012-08-17 14:10:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cenwanglai

ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)

ÀϺÍɽâ«ËöÅɾŶÎ

ÓÅÐã°æÖ÷

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
WDD880227: ½ð±Ò+1, ¶àлÌáʾ 2012-08-20 09:55:48
²»ÄÜ´ÓÐÎ×´ÉÏÇø·Ö³É¼ü¹ìµÀºÍ·´¼ü¹ìµÀ~
7Â¥2012-08-17 14:11:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hwceng0816

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
6Â¥: Originally posted by cenwanglai at 2012-08-17 14:10:28
Äڲ㷴¼üÒ²¿ÉÄܳöÏÖÔÚ·ÑÃ×Äܼ¶ÒÔÏ¡£

Íâ²ã·´¼ü¹ìµÀÈç¹ûÊǿյ쬾ÍÔÚ·ÑÃ×Äܼ¶ÒÔÉÏ¡£Ò²¿ÉÄܾÍÔÚ·ÑÃ×Äܼ¶ÏÂÃæÒ»µãµã¡£±ÈÈçO2»òÕßO2(1-)£¬»òÕßO2(2-).

¿´À´Ö»ÄÜÊǾßÌåÎÊÌâ¾ßÌå·ÖÎöÁË¶Ô°É ÒÔºóËã³öÀ´ÁËÔÙÇë½ÌÄã°É
8Â¥2012-08-17 14:56:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ hwceng0816 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 291 Çóµ÷¼Á +3 »¯¹¤2026½ì±ÏÒµÉ 2026-03-21 3/150 2026-03-22 14:26 by ColorlessPI
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖпƼ¼´óѧ071000£¬Çóµ÷¼Á +4 ÑØ°¶Óб´¿Ç6 2026-03-21 4/200 2026-03-22 07:21 by ilovexiaobin
[¿¼ÑÐ] Çóµ÷¼Á +4 ÒªºÃºÃÎÞÁÄ 2026-03-21 4/200 2026-03-21 18:57 by ѧԱ8dgXkO
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +4 ÄÝÄÝninicgb 2026-03-21 4/200 2026-03-21 18:39 by ѧԱ8dgXkO
[¿¼ÑÐ] ¡¾¿¼Ñе÷¼Á¡¿»¯Ñ§×¨Òµ 281·Ö£¬Ò»Ö¾Ô¸ËÄ´¨´óѧ£¬³ÏÐÄÇóµ÷¼Á +11 ³Ô³Ô³Ô²ÅÓÐÒâÒå 2026-03-19 11/550 2026-03-21 18:23 by ѧԱ8dgXkO
[¿¼ÑÐ] 311Çóµ÷¼Á +3 Ó¸ҵÄСÎâ 2026-03-20 3/150 2026-03-21 17:40 by ColorlessPI
[¿¼ÑÐ] ²ÄÁÏ 271Çóµ÷¼Á +5 Õ¹ÐÅÔÃ_ 2026-03-21 5/250 2026-03-21 17:29 by ѧԱ8dgXkO
[¿¼ÑÐ] 296Çóµ÷¼Á +4 www_q 2026-03-20 4/200 2026-03-21 17:26 by ѧԱ8dgXkO
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304Çó BÇø µ÷¼Á +3 Çñgl 2026-03-21 3/150 2026-03-21 13:47 by lature00
[¿¼ÑÐ] »úеר˶299Çóµ÷¼ÁÖÁ²ÄÁÏ +3 kkcoco25 2026-03-16 4/200 2026-03-21 03:52 by JourneyLucky
[¿¼ÑÐ] ¶þ±¾¿ç¿¼Ö£´ó²ÄÁÏ306Ó¢Ò»Êý¶þ +3 z1z2z3879 2026-03-17 3/150 2026-03-21 02:29 by JourneyLucky
[¿¼ÑÐ] 304Çóµ÷¼Á +6 ÂüÊâ2266 2026-03-18 6/300 2026-03-21 00:32 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤ 322Çóµ÷¼Á +4 È»11 2026-03-19 4/200 2026-03-20 22:12 by luoyongfeng
[¿¼ÑÐ] Ò»Ö¾Ô¸ËÕÖÝ´óѧ²ÄÁÏÇóµ÷¼Á£¬×Ü·Ö315£¨Ó¢Ò»£© +5 sbdksD 2026-03-19 5/250 2026-03-20 22:10 by luoyongfeng
[¿¼ÑÐ] Çóµ÷¼ÁÒ»Ö¾Ô¸ÄϾ©º½¿Õº½Ìì´óѧ289·Ö +3 @taotao 2026-03-19 3/150 2026-03-20 21:34 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á +3 °µÓ¿afhb 2026-03-16 3/150 2026-03-20 00:28 by ºÓÄÏ´óѧУÓÑ
[¿¼ÑÐ] ²ÄÁÏ¿¼Ñе÷¼Á +3 xwt¡£ 2026-03-19 3/150 2026-03-19 11:22 by wãåÑôw
[¿¼ÑÐ] ÓÐûÓеÀÌú/ÍÁľµÄÏëµ÷¼ÁÄÏÁÖ£¬¸ø×Ô¼ºÕÐʦµÜÖС« +3 TqlXswl 2026-03-16 7/350 2026-03-17 15:23 by TqlXswl
[¿¼²©] 26É격 +4 °Ë6°Ë68 2026-03-16 4/200 2026-03-17 13:00 by ÇáËɲ»ÉÙËæ
[¿¼ÑÐ] 070300»¯Ñ§Ñ§Ë¶Çóµ÷¼Á +6 Ì«Ïë½ø²½ÁË0608 2026-03-16 6/300 2026-03-16 16:13 by kykm678
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û