±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2811  |  »Ø¸´: 9

kathy2008

ľ³æ (ÕýʽдÊÖ)

[ÇóÖú] Mulliken charge ¼ÆËãºó¸Ð¾õ²»¶Ô¡£

ÔÚ¼ÆËãporphyrin(H2P)-Oligothiophene(5 units)-Fullerene(C60)ºó£¬·¢ÏÖH2P²¿·Ö×ܵÄMulliken charge ÊÇ-2.2E-02£¬¶øC60²¿·Ö×ܵÄMulliken chargeÊÇ8.3E-03
°´Àí˵H2PÊDZȽϺõÄdonor£¬Ó¦¸Ãʧȥµç×Ó£¬×ܵÄMulliken charge Ó¦¸ÃÊÇÕý£¬
ͬÀíC60ÊÇÁ¼ºÃµÄacceptor£¬Ó¦¸ÃµÃµ½µç×Ó£¬×ܵÄMulliken charge Ó¦¸ÃÊǸº¡£
µ«½á¹ûÈ´Ïà·´¡£²»Öª¸÷λͬÐÐÓкθ߼û¡£Ð»Ð»¡£
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

°²µÂ

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

** *_** ___ ***_ * _*

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
kathy2008: ½ð±Ò+5, ¡ïÓаïÖú 2012-05-08 08:23:54
ÕâôСµÄµÃÊý£¬ÎÒÔõô¸Ð¾õÓ¦¸ÃÊǽӽüÓÚ0£¬Õâ¸ö½á¹û¸üÏñÊǼÆËãÎó²îÄØ£¿
ÄãÔÙËãËã¿´ÄÜÖØ¸´Âð£¿
That'sit! Justdoit!
2Â¥2012-05-07 17:08:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gmy1990: ½ð±Ò+2 2012-05-07 20:05:14
kathy2008: ½ð±Ò+5, ¡ïÓаïÖú 2012-05-08 08:24:18
Äã»»Ò»ÖÖµçºÉ·Ö¸î·½°¸¡£
±ä̬µÄemuch£¬×ÖÊýÉÙÁË»¹²»Èûظ´¡£
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
3Â¥2012-05-07 17:28:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yumu0411

½ð³æ (ÖøÃûдÊÖ)

´ò½´ÓÍ

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
kathy2008: ½ð±Ò+5, ¡ïÓаïÖú 2012-05-08 08:24:50
ÎÒµÄÀí½â£¡²»Ò»¶¨¶Ô£¡Oligothiophene(5 units)²»ÊǺܺõĴ«Êäµ¥Ôª£¬Ã»Óаѵç×Ó´«Êä¹ýÈ¥£¿
ѧϰѧϰÔÙѧϰ
4Â¥2012-05-07 17:30:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

superrice

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
kathy2008: ½ð±Ò+5, ¡ïÓаïÖú 2012-05-08 08:25:06
ÄãÓÃNBOÊÔÊÔ£¬NBOÓ¦¸Ã¸ü×¼Ò»µã
5Â¥2012-05-07 22:18:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

kathy2008

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by yumu0411 at 2012-05-07 18:30:39:
ÎÒµÄÀí½â£¡²»Ò»¶¨¶Ô£¡Oligothiophene(5 units)²»ÊǺܺõĴ«Êäµ¥Ôª£¬Ã»Óаѵç×Ó´«Êä¹ýÈ¥£¿

5¸öthiophene²¿·Ö×ܵÄMulliken charge ÊÇ1.4E-02£¬ÕâÑù˵µÄ»°thiopheneʧȥÁ˵ç×Ó£¬µ«È´¸øÁËH2P²¿·Ö£¬¶øÃ»Óд«¸øC60²¿·Ö¡£ÄãÈÏΪÓÐɶ²ÄÁÏ×ö´«Êäµ¥Ôª±È½ÏºÃÄØ£¿Ð»Ð»¡£
6Â¥2012-05-08 08:36:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

kathy2008

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
5Â¥: Originally posted by superrice at 2012-05-07 23:18:26:
ÄãÓÃNBOÊÔÊÔ£¬NBOÓ¦¸Ã¸ü×¼Ò»µã

ÓÃNBO¼ÆËãºó£¬Ò²²î²»¶à.       
H2P²¿·Ö£¬×ܵÄMulliken Charge : -0.022386
Oligothiophene(T5)²¿·Ö£¬×ܵÄMulliken Charge : 0.014101
C60²¿·Ö£¬×ܵÄMulliken Charge :0.008287       
ÄѵÀ·ÖÎöµçºÉ×ªÒÆµÄ»°£¬»¹ÓÐÆäËûµÄºÃ°ì·¨¡£Mulliken Charge¿´Ëƺܲ»¿¿Æ×¡£ÇëͬÐÐÖ¸µã¡£
7Â¥2012-05-08 08:51:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wolfzhong

ľ³æ (ÕýʽдÊÖ)

²»ÖªµÀÄãÄÇÌåϵµÄ½á¹¹ÊÇʲôÑùµÄ£¬²»¹ýµÃÏÛĽÏÂÄãµÄ»úÆ÷ÄÜËãÕâô´óµÄÍæÒâ¡£

Mullikan Charge ºÍNatural ChargeÓÐÃ÷ÏԵIJ»Í¬£¬Æ©ÈçijÖÐÐÔ½ðÊôÅäºÏÎï½ðÊôMC¿ÉÒÔÊǸºµÄ£¡£¬µ«NCÔòÊÇÕýµÄ£¨Í¨³£¹ý¶É½ðÊô´ø²¿·ÖÕýµçºÉ£¬Ò²¾ÍÊÇ˵MCÓÐʱµÄ½á¹ûʧȥ»¯Ñ§ÒâÒ壩¡£Ô­ÒòÊǵçºÉ·ÖÅä·½°¸µÄ²îÒ죬MC½«³É¼üµçºÉ¾ù·Ö¸øÁ½Ô­×Ó£¬¶øNCÔò¿¼ÂÇÁËÁ½Ô­×ӵ縺ÐԵIJîÒì¡£
8Â¥2012-05-08 14:54:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

superrice

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
7Â¥: Originally posted by kathy2008 at 2012-05-08 08:51:06:
ÓÃNBO¼ÆËãºó£¬Ò²²î²»¶à.       
H2P²¿·Ö£¬×ܵÄMulliken Charge : -0.022386
Oligothiophene(T5)²¿·Ö£¬×ܵÄMulliken Charge : 0.014101
C60²¿·Ö£¬×ܵÄMulliken Charge :0.008287       
ÄѵÀ·ÖÎöµçºÉ×ªÒÆµÄ»°£¬»¹ÓÐÆäËûµÄ ...

ÄãÓÃÁËNBO£¬Ôõô»¹ÊÇmulliken chargeÄØ¡£¡£Äã¿´¿´outÎļþÀïµÄnatural charge
9Â¥2012-05-08 16:04:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

kathy2008

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
9Â¥: Originally posted by superrice at 2012-05-08 17:04:49:
ÄãÓÃÁËNBO£¬Ôõô»¹ÊÇmulliken chargeÄØ¡£¡£Äã¿´¿´outÎļþÀïµÄnatural charge

ÓÃNBOÖеÄNatural Charge¡£Ò²Ã»ÓÐÃ÷ÏԸı䡣
H2P²¿·Ö£¬×ܵÄNatural Charge : -0.01778
Oligothiophene(T5)²¿·Ö£¬×ܵÄNatural Charge : 0.0007
C60²¿·Ö£¬×ܵÄNatural Charge :0.01707
¼ÌÐøÏò¸÷λͬÐÐÇë½Ì¡£Ð»Ð»¡£
10Â¥2012-05-09 10:04:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ kathy2008 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ¿¼ÑÐÉúÎïÓëÒ½Ò©µ÷¼Á +8 Ìúº©º©123425 2026-03-31 9/450 2026-04-06 12:52 by lys0704
[¿¼ÑÐ] µÚÒ»Ö¾Ô¸¶«ÄÏ´óѧÎïÀí313£¬ÓпÆÑоºÈü»ñ½±¾­Àú£¬Ï£ÍûÎïÀí¸´ÊÔµ÷¼Á +3 ÂíÄÚ³È 2026-04-05 3/150 2026-04-06 10:32 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 0855Çóµ÷¼Á²ÄÁÏ +11 ºìÌÒׯׯ 2026-04-04 12/600 2026-04-06 10:26 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 313Çóµ÷¼Á +5 º£ÈÕº£ÈÕ 2026-04-04 5/250 2026-04-05 15:52 by jndximd
[¿¼ÑÐ] ¿É¿çרҵµ÷¼Á +3 ÖÜµÄµÃµØ 2026-04-04 6/300 2026-04-04 22:21 by barlinike
[¿¼ÑÐ] 294Çóµ÷¼Á +6 Grey_Ey 2026-04-02 9/450 2026-04-04 22:07 by hemengdong
[¿¼ÑÐ] 341Çóµ÷¼Á +3 Âå¶àÂÞ 2026-04-02 4/200 2026-04-04 21:36 by ÖÇÄÜÖÇ»Û
[¿¼ÑÐ] 301Çóµ÷¼Á +18 ÂæÍÕÄÐÈË 2026-04-02 18/900 2026-04-04 20:33 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 11408 Ò»Ö¾Ô¸Î÷µç£¬277·ÖÇóµ÷¼Á +4 zhouzhen654 2026-04-03 4/200 2026-04-04 18:10 by Öí»á·É
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼´óѧ²ÄÁϹ¤³Ì085601£¬Çóµ÷¼Á +17 cdyw 2026-04-02 18/900 2026-04-04 11:14 by w_xuqing
[¿¼ÑÐ] 288Çóµ÷¼Á Ò»Ö¾Ô¸¹þ¹¤´ó ²ÄÁÏÓ뻯¹¤ +39 ÂåÉñ¸ç¸ç 2026-03-31 41/2050 2026-04-03 21:51 by qlm5820
[¿¼ÑÐ] Çóµ÷¼Á +4 15064154688 2026-04-03 5/250 2026-04-03 15:07 by zrongyan
[¿¼ÑÐ] 313Çóµ÷¼Á +3 ¡«Î¢Î¢Á¹¡« 2026-04-03 3/150 2026-04-03 11:25 by à£à£à£0119
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼²ÄÁÏ¿ÆÑ§Ó빤³Ì288·Ö£¬Çóµ÷¼Á +14 Êdz½°¡ 2026-04-02 14/700 2026-04-02 21:10 by dongzh2009
[¿¼ÑÐ] 0856³õÊÔ324·ÖÇóµ÷¼Á +6 ÏëÉÏѧÇóµ÷ 2026-04-01 6/300 2026-04-02 11:42 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] Ò»Ö¾Ô¸9³õÊÔ366 ±¾Ë«·ÇÇóµ÷¼Á +4 ÔËÆøÀ´µÃÈôÓÐËÆÎ 2026-04-02 4/200 2026-04-02 09:56 by guanxin1001
[¿¼ÑÐ] ʳƷѧ˶362Çóµ÷¼Á +3 xuanxianxian 2026-04-01 3/150 2026-04-01 21:05 by °¡Àî999
[¿¼ÑÐ] 310·ÖÇóµ÷¼Á +4 ³É¹¦Éϰ¶wang 2026-04-01 4/200 2026-04-01 20:35 by liu823948201
[¿¼ÑÐ] 349Çóµ÷¼Á +6 ³ÔµÄ²»ÉÙ 2026-04-01 6/300 2026-04-01 17:55 by JYD2011
[¿¼ÑÐ] µ÷¼ÁÉêÇë +8 ÕÅÕÅÕÅÕÅzy 2026-03-31 9/450 2026-04-01 08:29 by zjbkx
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û