Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 4245  |  »Ø¸´: 7
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

278036903

½ð³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿Çë½Ìdmol3¼ÆËã½áºÏÄÜ ÒÑÓÐ6È˲ÎÓë

ÎÒÓÃdmol3¼ÆËãÌåϵ½áºÏÄÜ£¬E = E(CNT+molecule) −ECNT−Emolecule£¬½á¹ûÆ«´óºÜ¶à£¬²»ÖªµÀΪʲô£¿ÄÜÁ¿ÊDz»ÊÇÓ¦¸ÃÈ¡ÕâÀïµÄTotal Energy£¿      
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

li19860206

½û³æ (ÕýʽдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ym23(½ð±Ò+1):»¶Ó­³£À´½»Á÷ 2010-10-12 09:22:20
±¾ÌûÄÚÈݱ»ÆÁ±Î

3Â¥2010-05-05 18:58:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 8 ¸ö»Ø´ð

278036903

½ð³æ (СÓÐÃûÆø)

Fermi Energy  -0.309952 Ha     -8.434 eV   -kTS_e= -0.0100157Ha

            Total Energy           Binding E       Cnvgnce     Time   Iter
Ef         -512.396480Ha        -4.2135065Ha      6.25E-06     2.7m     27

df  binding energy      -4.2135065Ha        -114.65539eV       -2644.068kcal/mol

Df  binding energy extrapolated to T=0K      -4.2084986 Ha      -114.51912 eV
2Â¥2010-05-05 16:06:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

278036903

½ð³æ (СÓÐÃûÆø)

ΪʲôËãÍêÖ®ºó,ͦ´óµÄ,µ¥Î»Ó¦¸ÃÊÇHa°É?ת»»³ÉKcal/molÖ®ºó±È±ðÈ˵ļÆËã½á¹û´óºÜ¶à°¢!ллָ½Ì
4Â¥2010-05-06 09:19:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

icyspace

½ð³æ (СÓÐÃûÆø)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
Òª²»Òª³ýÒÔÔ­×ÓÊý£¿
5Â¥2010-05-23 13:16:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©×ö¹ý·Ö×ÓʵÑé +5 ÏàÐűػá¹ââÍòÕ 2026-04-07 6/300 2026-04-08 00:19 by JourneyLucky
[¿¼ÑÐ] ²ÄÁϹ¤³ÌרҵÈÕÓïÉúÇóµ÷¼Á +9 111623 2026-04-07 9/450 2026-04-07 23:31 by Ò»Ö»ºÃ¹û×Ó?
[¿¼ÑÐ] 304Çóµ÷¼Á +14 c297914 2026-04-05 15/750 2026-04-07 11:15 by Ê«Óë×ÔÓÉ
[¿¼ÑÐ] 277¹¤¿ÆÇóµ÷¼Á +10 1915668 2026-04-04 11/550 2026-04-06 23:53 by ÐÄæÂÒâ±±
[¿¼ÑÐ] Çóµ÷¼Á +4 wos666 2026-04-03 5/250 2026-04-06 15:22 by wos666
[¿¼ÑÐ] 362Çóµ÷¼ÁÒ»Ö¾Ô¸ÖйúʯÓÍ´óѧ +4 ÎÒÒª¿¼´ó 2026-04-06 6/300 2026-04-06 14:11 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 372·Ö£¬²ÄÁÏÓ뻯¹¤£¬Ò»Ö¾Ô¸ºþÄÏ´óѧ£¬Çóµ÷¼Á +3 À¶¼ãƬ 2026-04-01 3/150 2026-04-06 09:04 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 348Çóµ÷¼Á +3 ³µÀå×Ózzz 2026-04-05 3/150 2026-04-05 20:30 by à£à£à£0119
[¿¼ÑÐ] 328·Öµ÷¼Á +6 ÃÅmen 2026-04-04 6/300 2026-04-05 13:40 by imissbao
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +10 ÀÁÑòÑòÇáÖÃÓñÍÎ 2026-04-02 11/550 2026-04-04 21:56 by laoshidan
[¿¼ÑÐ] 283·ÖÇóµ÷¼Á +7 СÄô°®Ñ§Ï° 2026-04-03 7/350 2026-04-04 21:51 by hemengdong
[¿¼ÑÐ] 359Çóµ÷¼Á +7 hhhhaaaa$ 2026-04-04 7/350 2026-04-04 18:49 by imissbao
[¿¼ÑÐ] 22408Çóµ÷¼Á 354·Ö ¿É¿çרҵ +3 hannnnnnn 2026-04-04 3/150 2026-04-04 14:35 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 280Çóµ÷¼Á +21 ¹¾ààÏþÏþ 2026-04-02 22/1100 2026-04-04 11:12 by Öí»á·É
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖйúʯÓÍ´óѧ»¯Ñ§¹¤³Ì323·ÖÇóµ÷¼Á +4 »¯¹¤×¨Ë¶323·Ö 2026-04-03 6/300 2026-04-03 22:12 by dongzh2009
[¿¼ÑÐ] µ÷¼Á +5 asdasdassda 2026-04-03 6/300 2026-04-03 20:27 by °¶ÉϵÄÒ»ÌõÓã
[¿¼ÑÐ] »¯Ñ§070300-×Ü·Ö378-Çóµ÷¼Á +5 ŲÒÎ×ÓµÄÅÝÅÝÌÇ 2026-04-02 5/250 2026-04-02 22:20 by ZXlzxl0425
[¿¼ÑÐ] 270µ÷¼Á +7 maxjxbsk 2026-04-02 7/350 2026-04-02 09:50 by yulian1987
[¿¼ÑÐ] ²ÄÁÏÇóµ÷¼Á +10 ÄØÄØÄÝÄÝ 2026-04-01 13/650 2026-04-02 09:17 by olim
[¿¼ÑÐ] 286Çóµ÷¼Á +5 Sa67890. 2026-04-01 7/350 2026-04-01 19:50 by 6781022
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û