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Information Journal Paper

Title

PLANE-WAVE PSEUDOPOTENTIAL DENSITY FUNCTIONAL THEORY PERIODIC SLAB CALCULATIONS OF NO ADSORPTION ON CU (111) SURFACE

Pages

  37-42

Keywords

CU (111) SURFACE 
DFT 

Abstract

 Plane-wave pseudopotential Density Functional Theory (DFT) periodic slab calculations were performed using the generalized gradient approximation (GGA) to investigate the adsorption of nitric oxide (NO) on the (111) surface of Cu. Copper surface was simulated using the Periodic SLAB METHOD consisting of five atomic layers.Four different adsorption sites (Atop, Bridge, HCP Hollow, and FCC Hollow) were considered. Results specified that the suitable site for NO ADSORPTION in molecular form is the Hollow FCC site, and molecular adsorption is more stable than dissociative adsorption energetically.

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    • Cite

    APA: Copy

    KHAZALI, F., GHOLAMI, M., & ZARE, K.. (2010). PLANE-WAVE PSEUDOPOTENTIAL DENSITY FUNCTIONAL THEORY PERIODIC SLAB CALCULATIONS OF NO ADSORPTION ON CU (111) SURFACE. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 7(1), 37-42. SID. https://sid.ir/paper/579973/en

    Vancouver: Copy

    KHAZALI F., GHOLAMI M., ZARE K.. PLANE-WAVE PSEUDOPOTENTIAL DENSITY FUNCTIONAL THEORY PERIODIC SLAB CALCULATIONS OF NO ADSORPTION ON CU (111) SURFACE. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2010;7(1):37-42. Available from: https://sid.ir/paper/579973/en

    IEEE: Copy

    F. KHAZALI, M. GHOLAMI, and K. ZARE, “PLANE-WAVE PSEUDOPOTENTIAL DENSITY FUNCTIONAL THEORY PERIODIC SLAB CALCULATIONS OF NO ADSORPTION ON CU (111) SURFACE,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 7, no. 1, pp. 37–42, 2010, [Online]. Available: https://sid.ir/paper/579973/en

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