guo du jin shu shuang he ni tang ji pei wei hua he wu de li lun yan jiu
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ben shu zhu yao nei rong wei li yong mi du fan han DFT li lun fang fa yan jiu le yi xi lie shuang he ni jin shu tang ji pei wei hua he wu Nb2 CO n n 12 11 10 9 8 de ji he jie gou neng liang zhen dong pin lv jie li neng li yong zi ran jian gui dao fang fa NBO fen xi le gai xi lie hua he wu zhong ni ni jin shu jian cheng jian te dian he hua he wu de re hua xue wen ding xing deng zhu yao de yan jiu gong zuo ru xia 1 fen bie dui Nb2 CO 12 hua he wu Nb2 CO 11 hua he wu ji Nb2 CO 10 hua he wu zuo le li lun yan jiu de dao le ge zi de neng liang zui di gou xing bing dui suo you ke neng gou xing jin xi...
ben shu zhu yao nei rong wei li yong mi du fan han DFT li lun fang fa yan jiu le yi xi lie shuang he ni jin shu tang ji pei wei hua he wu Nb2 CO n n 12 11 10 9 8 de ji he jie gou neng liang zhen dong pin lv jie li neng li yong zi ran jian gui dao fang fa NBO fen xi le gai xi lie hua he wu zhong ni ni jin shu jian cheng jian te dian he hua he wu de re hua xue wen ding xing deng zhu yao de yan jiu gong zuo ru xia 1 fen bie dui Nb2 CO 12 hua he wu Nb2 CO 11 hua he wu ji Nb2 CO 10 hua he wu zuo le li lun yan jiu de dao le ge zi de neng liang zui di gou xing bing dui suo you ke neng gou xing jin xing le ji he jie gou neng liang cheng jian ji re li xue jin xing le fen xi 2 li lun yu ce Nb2 CO 9 hua he wu zui di neng liang gou xing han you san ge bu xiang deng ban qiao tang ji he liu ge duan tang ji ji tuan ju you C1 dui cheng xing qi ni ni jin shu jian ju you san zhong jian te zheng zai ji suan de suo you yi gou ti zhong fa xian you liang ge yi gou ti de ni ni jian jian chang jiao duan 2 5 fu he si zhong jian de te zheng dui Nb2 CO 9 hua he wu zui di neng liang gou xing de wen ding xing fen xi lai kan wo men yu ce zhe zhong hua he wu shi bu hen wen ding de qi you rong yi fa sheng qi hua fan ying fen lie wei Nb2 CO 8 he Nb2 CO 10 de ke neng xing er Nb2 CO 9 fen lie wei dan he ni tang ji pei wei hua he wu huo shi qu yi ge tang ji bian wei Nb2 CO 8 hua he wu xu yao jiao gao jie li neng 3 li lun yu ce Nb2 CO 8 hua he wu zui di neng liang gou xing shi yi ge C2h dui cheng xing han you liang ge xiang tong de ban qiao tang ji ji tuan he liu ge duan tang ji ji tuan de jie gou zai suo you yan jiu de yi gou ti zhong you liang ge yi gou ti ju you hen gao de dui cheng xing D4d he D4h qi ni ni jian jian chang yi chang de duan 2 4 xian shi chu you hen gao de jian ji fen xi ren wei ni ni jin shu jian ke neng cheng wu zhong jian dan dao mu qian wei zhi shi yan shang ju you jin shu wu zhong jian de jin shu tang ji pei wei hua he wu huan wei ceng fa xian
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