First-principles simulations of dissociated and molecular H2 adsorption on Pd4-cluster-functionalized carbon nanotubes

被引：16

作者：

Cao, Chao ^{[1
]}

He, Yao ^{[1
]}

Cheng, Hai-Ping ^{[1
]}

机构：

[1] Univ Florida, Dept Phys & Quantum Theory Project, Gainesville, FL 32611 USA

来源：

PHYSICAL REVIEW B | 2008年 / 77卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.77.045412

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles simulations were performed to study the effect of hydrogen dissociation on the transport properties of Pd(4)-cluster-functionalized carbon nanotubes. The band structure analysis indicates that within the diffusive region, hydrogen dissociation enhances the conductivity of Pd(4)-cluster-functionalized CNTs, especially at high-coverage. In the high-coverage case, the Pd-cluster-functionalized CNT changes from a semiconductor to a conductor because of a major structural change. At medium and low coverages, the increase of conductivity is due to the reduced localization of electrons. The conductance change suggests that the system may serve as a hydrogen sensor.

引用

页数：6

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