First-principles total-energy calculation for a single adatom on a crystal.
DOI: 10.1103/PHYSREVLETT.54.2627
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摘要: The energy versus position of a single Si adatom on two-dimensionally infinite Al(001) substrate is calculated. only physical approximations made are the Born-Oppenheimer approximation and use local exchange-correlation potential. Computed binding energies, force constants, bond charges for two different bonding geometries confirm earlier more approximate calculations Si/Al adsorption system.
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