| Electronic States of Some Semiconductor Clusters |
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| 作者姓名： | 谭航 冯平义 廖沐真 |
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| 作者单位： | TAN Hang(谭 航)，FENG Pingyi(冯平义)，LIAO Muzhen(廖沐真)Center for Advanced Study，Department of Chemistry，Tsinghua University，Beijing\ 100084; Shanghai Institute of Metallurgy，Shanghai\ 200050 |
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| 摘 要： | ＩｎｔｒｏｄｕｃｔｉｏｎＳｅｍｉｃｏｎｄｕｃｔｏｒｅｌｅｍｅｎｔｓｓｕｃｈａｓｉｎｄｉｕｍａｎｄａｒｓｅｎｉｃｈａｖｅｂｅｅｎｓｔｕｄｉｅｄｅｘｔｅｎｓｉｖｅｌｙ．Ｓｅｖｅｒａｌｔｏｐｉｃｓｓｕｃｈａｓｄｏｐｉｎｇａｎｄｄｅｆｅｃｔ［１５］，ｅｐｉ...
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Electronic States of Some Semiconductor Clusters |
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| TAN Hang,FENG Pingyi,LIAO Muzhen.Electronic States of Some Semiconductor Clusters[J].Tsinghua Science and Technology,1999,4(2). |
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| Authors: | TAN Hang FENG Pingyi LIAO Muzhen |
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| Abstract: | Potential surfaces and equilibrium geometries of InAs 2, In 2As, InAs 2 and In 2As were studied using the complete active space multi configuration self consistent field (CASMCSCF) technique. Two electronic states, namely 2B 2 and 2B 1, were found to prevail as the ground states for the InAs 2 and In 2As trimers, respectively. The corresponding adiabatic ionization energies were computed and the leading configurations of the ground states were analyzed according to the wavefunctions. |
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| Keywords: | electronic state equilibrium geometry semiconductor cluster complete active space multi-configuration self-consistent field (CASMCSCF) |
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