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• W2074643622 abstract "We have studied the adsorption structure and bonding nature of the ${mathrm{C}}_{60}∕mathrm{Si}(100)text{ensuremath{-}}mathrm{c}(4ifmmodetimeselsetexttimesfi{}4)$ surface using density-functional theory calculations. Based on energetics and scanning-tunneling-microscopy simulations, we propose a structural model where ${mathrm{C}}_{60}$ adsorbs in between Si dimer rows with a C--C bond shared by two hexagon faces headed down and aligned perpendicular to Si dimer rows. This structure shows a semiconducting band structure, and the modified occupied and unoccupied molecular-orbital levels are resolved. Our charge character analysis figures out the bonding nature as covalent by the evidence of C--Si $ensuremath{sigma}$ bond formations. The calculated surface density of states, well reflecting the modified molecular levels, explains well the position and origin of the peaks measured by photoelectron spectroscopy study." @default.
• W2074643622 created "2016-06-24" @default.
• W2074643622 creator A5086096000 @default.
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• W2074643622 date "2007-03-06" @default.
• W2074643622 modified "2023-09-26" @default.
• W2074643622 title "Structure and bonding nature of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mi mathvariant=normal>C</mml:mi><mml:mn>60</mml:mn></mml:msub><mml:mo>∕</mml:mo><mml:mi mathvariant=normal>Si</mml:mi><mml:mrow><mml:mo>(</mml:mo><mml:mn>100</mml:mn><mml:mo>)</mml:mo></mml:mrow><mml:mtext>−</mml:mtext><mml:mi mathvariant=normal>c</mml:mi><mml:mrow><mml:mo>(</mml:mo><mml:mn>4</mml:mn><mml:mo>×</mml:mo><mml:mn>4</mml:mn><mml:mo>)</mml:mo></mml:…" @default.
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• W2074643622 doi "https://doi.org/10.1103/physrevb.75.125305" @default.
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