| Structure and Properties of Semiconductor Microclusters GanPn（n=1-4）： A First Principle Study |
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| 作者姓名： | ZHANGCai-rong CHENHong-shan WANGGuang-hou |
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| 作者单位： | [1]CollegeofPhysicsandElectronicEngineering,NorthwestNormalUniversity,Lanzhou730070,P,R,China [2]NationalLaboratoryofSolidStateMicrostructure,NanjingUniversity,Nanjing210093,P.R.China |
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| 摘 要： | The possible geometrical structures and relative stabilities of semiconductor microclusters Ga.P.(n=1-4) were studied by virtue of density functional calculations with generalized gradient approximation(B3LYP). For the most stable isomers of Ga,,P.(n=1-4) clusters, the electronic structure, vibrational properties. dipole moment, polarizability and ionization potential were analyzed by means of HF. MP2. CISD and B3L YP methods with different basis sets.
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| 关 键 词： | 半导体 磷化镓 电子结构 稳定性 偶极矩 振动性能 极化度 离子电位 |
Structure and Properties of Semiconductor Microclusters GanPn(n=1-4):A First Principle Study |
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| ZHANGCai-rong CHENHong-shan WANGGuang-hou.Structure and Properties of Semiconductor Microclusters GanPn(n=1-4):A First Principle Study[J].Chemical Research in Chinese University,2004,20(5):640-646. |
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| Authors: | ZHANG Cai-rong CHEN Hong-shan WANG Guang-hou |
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| Abstract: | The possible geometrical structures and relative stabilities of semiconductor microclusters GanPn(n= 1-4) were studied by virtue of density functional calculations with generalized gradient approximation (B3LYP).For the most stable isomers of GanPn(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. |
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| Keywords: | GanPn(n=1-4) cluster Vibrational property Ionization potential Dipole moment Polarizability |
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