Investigation of work function and surface energy of aluminum: An ab-initio study

Shuguang Cheng*, Cher Ming Tan, Tianqi Deng, Feifei He, Shuai Zhang, Haibin Su

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

9 Scopus citations

Abstract

The work function and surface energy of aluminum with different orientations are investigated by employing the DFT simulation. We mainly focus on two situations: pure aluminum surface and aluminum surface with impurities. The numerical results indicate that the work function of Al (100) is larger than Al (110). With the introduction of the impurities (carbon atoms), the work function increases because of the extra electric dipoles on the surface. We also find that the surface energy of Al (100) is smaller than that of Al (110) indicating that Al (100) surface is more stable. When there are impurities on the surface, the surface energy decreases for silicon impurity and increases for calcium impurity. The magnitude of the increase is related to the orientation of the surface.

Original languageEnglish
Title of host publicationProceedings of the 2013 IEEE 5th International Nanoelectronics Conference, INEC 2013
Pages473-475
Number of pages3
DOIs
StatePublished - 2013
Externally publishedYes
Event2013 IEEE 5th International Nanoelectronics Conference, INEC 2013 - Singapore, Singapore
Duration: 02 01 201304 01 2013

Publication series

NameProceedings - Winter Simulation Conference
ISSN (Print)0891-7736

Conference

Conference2013 IEEE 5th International Nanoelectronics Conference, INEC 2013
Country/TerritorySingapore
CitySingapore
Period02/01/1304/01/13

Keywords

  • Atomic simulation
  • DFT method
  • surface energy
  • work function and aluminum

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