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王广厚

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期刊论文

Structure and electronic properties of Gen (n=2-25) clusters from density-functional theory

王广厚Jinlan Wang Guanghou Wang* and Jijun Zhao

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摘要/描述

The geometrical and electronic structures of the germanium clusters with up to 25 atoms are studied by using density-functional theory with the generalized gradient approximation. The Gen clusters follow a prolate growth pattern with n>13. For medium-sized clusters, we find two kinds of competing structures, stacked layered structures and compact structures. The stacked layered structures with capped tetrahedron Ge9 cluster are more stable than compact structures and other stacked structures. The size dependence of cluster binding energies, highest-occupied and lowest-unoccupied molecular orbital gap, and ionization potentials are discussed and compared with experiments.

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【免责声明】以下全部内容由[王广厚]上传于[2005年03月07日 22时46分30秒],版权归原创者所有。本文仅代表作者本人观点,与本网站无关。本网站对文中陈述、观点判断保持中立,不对所包含内容的准确性、可靠性或完整性提供任何明示或暗示的保证。请读者仅作参考,并请自行承担全部责任。

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