Density Functional Theory Study of C2Hx(x=4~6) Adsorption on the Fe(110) Surface |
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作者姓名: | 张福兰 |
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作者单位: | College of Chemistry and Chemical Engineering;Yangtze Normal University; |
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基金项目: | Project supported by the Natural Science Foundation of Education Committee of Chongqing (No. KJ091311) |
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摘 要: | The density functional theory(DFT) and self-consistent periodic calculation were used to investigate the C2Hx(x = 4~6) species adsorption on the Fe(110) surface. The adsorption energy and equilibrium geometry of the species C2Hx(x = 4~6) on four possible sites(top,hcp,SB and LB) on the Fe(110) surface were predicted and compared. Mulliken charges and density of states analysis of the most stable site have been discussed. It is found that the species of C2H6 and C2H5 are adsorbed strongly on the Fe(110) surface with calculated adsorption energy of -80.24 and -178.89 kJ·mol-1 at the Fe-LB(long-bridge) ,respectively. However,the C2H4 is adsorbed strongly on the Fe(110) surface with calculated adsorption energies of -114.96 kJ·mol-1 at the top. The results indicate that the charge transferring process can be completed by chemisorption between Fe(110) surface and the species. Moreover,the chemical bands can be formed by chemisorptions between the Fe(110) surface and the species,too.
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关 键 词: | 密度泛函理论 表面吸附 表面化学吸附 铁 羟基喜树碱 吸附能 现场分析 转移过程 |
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