| SnPc在Ag(111)表面吸附特性的第一性原理研究 |
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| 引用本文： | 范慧丽,类淑来,黄静,李群祥.SnPc在Ag(111)表面吸附特性的第一性原理研究[J].化学物理学报,2010,23(5):565-569. |
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| 作者姓名： | 范慧丽 类淑来 黄静 李群祥 |
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| 作者单位： | 中国科学技术大学合肥微尺度物质科学国家实验室，合肥230026;中国科学技术大学合肥微尺度物质科学国家实验室，合肥230026;安徽建筑工业学院材料与化工学院，合肥230022;中国科学技术大学合肥微尺度物质科学国家实验室，合肥230026 |
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| 摘 要： | 采用第一性原理研究了SnPc分子在Ag(111)表面的吸附构型和电子结构. Sn-up和Sn-down两种优化的吸附构型与实验测量结果非常吻合，SnPc以Sn-down构型吸附在Ag(111)表面显得更稳定. Sn原子在两种吸附构型之间转换所需要能量与转换方向有关，由Sn-up向Sn-down构型转换时需翻越一个1.68 eV的能垒，反之需要2.17 eV. 扫描隧道显微镜理论模拟图像给出实验观测结果的主要特征，Sn-up分子的中心处为一个亮斑，而Sn-down分子中心为一个空洞. 计算结果验证了实验提出的Sn原子吸附位置的转换机理.
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| 关 键 词： | SnPc，表面吸附，STM图像，吸附构型转换，第一性原理 |
| 收稿时间： | 2010/5/11 0:00:00 |
First-principles Study of Single Tin-phthalocyanine Molecule on Ag(111) Surface |
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| Hui-li Fan,Shu-lai Lei,Jing Huang and Qun-xiang Li.First-principles Study of Single Tin-phthalocyanine Molecule on Ag(111) Surface[J].Chinese Journal of Chemical Physics,2010,23(5):565-569. |
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| Authors: | Hui-li Fan Shu-lai Lei Jing Huang and Qun-xiang Li |
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| Institution: | Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Tech-nology of China, Hefei 230026, China;Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Tech-nology of China, Hefei 230026, China;School of Materials and Chemical Engineering, Anhui University of Architecture, Hefei 230022, China;Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Tech-nology of China, Hefei 230026, China |
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| Abstract: | Adsorption behavior and electronic structure of tin-phthalocyanine (SnPc) on Ag(111) sur-face with Sn-up and Sn-down conformations are investigated using first-principles calcula-tions. Two predicted adsorption configurations agree well with the experimentally deter-mined structures. SnPc molecule energetically prefers to adsorb on Ag(111) surface with Sn-down conformation. The energy required to move the central Sn atom through the frame of a phthalocyanine molecule, switching from the Sn-up to Sn-down conformation, is about 1.68 eV. The simulated scanning tunneling microscopy images reproduce the main features of experimental observations. Moreover, the experimentally proposed hole attachment mech-anism is verified based on the calculated density of states of SnPc on Ag(111) with three different adsorption configurations. |
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| Keywords: | SnPc Adsorption behavior Scanning tunneling microscopy image Switching First-principles calculation |
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