Embedding Method for Conductance of DNA
Embedding Method for Conductance of DNA
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DNA 电导的嵌入方法
DOI：
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发表时间：
2004
期刊：
影响因子：
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通讯作者：
J. Inglesfield
中科院分区：
文献类型：
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作者：
O. Davies;J. Inglesfield
使用基于嵌入局域轨道形式的技术，可以计算长生物分子的电子结构和电子传输特性。电子结构是通过一次向分子添加一个结构单元并计算用于添加下一个结构单元的嵌入势来找到的。目前，一个扩展的休克尔计划用于评估矩阵元素。透射率也计算内的嵌入方案，考虑到分子-金属接触。结果的态密度和传输的几种结构的DNA。传输是高度依赖于能量的，并且也受到与之接触的轨道的极大影响。这些计算电导的影响进行了讨论。
Using a technique based on embedding in a local-orbital formalism, the electronic structure and electron transmission properties of long biological molecules may be calculated. The electronic structure is found by adding one structural unit at a time to the molecule, and calculating an embedding potential for adding the next structural unit. At present an extended Huckel scheme is used to evaluate the matrix elements. The transmission is also calculated within the embedding scheme, taking the molecule-metal contacts into account. Results for the density of states and transmission are presented for several structures of DNA. The transmission is highly energy dependent, and is also greatly influenced by the orbitals to which contact is made. The implications of these calculations for conductance are discussed.
影响因子：
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作者：
Núñez, ME;Hall, DB;Barton, JK
通讯作者：
Barton, JK