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化学键是化学与物理学于20世纪早期产生交融的重要问题,其中以美国化学家鲍林在30年代提出的价键理论最有影响力。该理论同时具有化学和物理学的多个思想来源,从19世纪后期的经典结构化学直到当时刚诞生的量子力学,以及路易斯化学键理论、X射线晶体学和物理化学。物理学比化学的影响更广,但两种来源都注重实验,演化历程中理论向实验靠拢的程度更大。 相似文献
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By the first-principles calculations,most studies indicated that the (11102)-CoO2 termination of LaCoO3 cannot be stabilized,which disagrees with the experimental observation.Besides the crystal structure,we found that the spin states of Co3+ ions could affect surface stability,which previously were not well considered.By examining the different states of Co3+ ions in hexagonal-phase LaCoO3,including low spin,intermediate spin,and high spin states,the surface grand potentials of these facets are calculated and compared.The results show that the spin states of Co3+ ions have an important influence on stability of the LaCoO3 facets.Different from the previous results,the stability diagrams demonstrate that the (11102)-CoO2 termination can stably exist under O-rich condition,which can get an agreement with the experimental ones.Furthermore,the surface oxygen vacancy formation energies (EOv) of stable facets are computed in different spin states.The EOv of these possible exposed terminations strongly depend on the spin state of Co3+ ions:in particular,the EOv of the HS states is lower than that of other spin states.This indicates that one can tune the properties of LaCoO3 by directly tuning the spin states of Co3+ ions. 相似文献
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