【摘 要】
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The possible geometrical structures and relative stabilities of semiconductor microclusters Ga-%n%P-%n(n%=1_4) were studied by virtue of density functional calc
【出 处】
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Chemical Research in Chinese Universities
论文部分内容阅读
The possible geometrical structures and relative stabilities of semiconductor microclusters Ga-%n%P-%n(n%=1_4) were studied by virtue of density functional calculations with generalized gradient approximation(B3LYP). For the most stable isomers of Ga-%n%P-%n(n%=1_4) clusters, the electronic structure, vibrational properties, dipole moment, polarizability and ionization potential were analyzed by means of HF, MP2, CISD and B3LYP methods with different basis sets.
The possible geometrical structures and relative stabilities of semiconductor microclusters Ga - % n % P - % n (n % = 1 _ 4) were studied by virtue of density functional calculations with generalized gradient approximation (B3LYP). For the most stable isomers of Ga - % n % P - % n (n % = 1 _ 4) clusters, the electronic structure, vibrational properties , dipole moment, polarizability and ionization potential analyzed by means of HF, MP2, CISD and B3LYP methods with different basis sets.
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