نتایج جستجو برای: electronic properties

تعداد نتایج: 1062855  

Journal: :Journal of Computational Chemistry 2000

Journal: :international journal of nano dimension 0
s. jalili department of chemistry, k. n. toosi university of technology,tehran, iran. computational physical sciences research laboratory, department of nano-science, institute for studies in theoretical physics and mathematics (ipm),tehran, iran r. vaziri department of chemistry, k. n. toosi university of technology,tehran, iran.

first principle calculations were performed using density functional theory within the local spin density approximation (lsda) to understand the electronic properties of au(100)+tbt system and compare the results with au(100) and bulk au properties. band structure, the total dos and charge density for these materials are calculated. we found that the homo for au(100)+tbt becomes broader than au...

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