TY - JOUR
T1 - Structural, electronic, and vibrational properties of Si(111)-2×1 from ab initio molecular dynamics
AU - Ancilotto, F.
AU - Andreoni, W.
AU - Selloni, A.
AU - Car, R.
AU - Parrinello, M.
PY - 1990
Y1 - 1990
N2 - We present the results of an ab initio molecular-dynamics study of the Si(111) surface at low temperatures. Our findings for the equilibrium structure confirm the Pandey (2×1) chain model and are in very good agreement with both low-energy electron diffraction and medium-energy ion-scattering data, showing in particular a large buckling of the surface chains. We describe the dynamical path followed during the reconstruction from the ideal bulk-terminated surface, which is found to be unstable. The phonon spectrum, which is calculated ab initio for the first time, shows well-defined surface modes at frequencies close to the measured values.
AB - We present the results of an ab initio molecular-dynamics study of the Si(111) surface at low temperatures. Our findings for the equilibrium structure confirm the Pandey (2×1) chain model and are in very good agreement with both low-energy electron diffraction and medium-energy ion-scattering data, showing in particular a large buckling of the surface chains. We describe the dynamical path followed during the reconstruction from the ideal bulk-terminated surface, which is found to be unstable. The phonon spectrum, which is calculated ab initio for the first time, shows well-defined surface modes at frequencies close to the measured values.
UR - http://www.scopus.com/inward/record.url?scp=0000369387&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000369387&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.65.3148
DO - 10.1103/PhysRevLett.65.3148
M3 - Article
C2 - 10042793
AN - SCOPUS:0000369387
SN - 0031-9007
VL - 65
SP - 3148
EP - 3151
JO - Physical review letters
JF - Physical review letters
IS - 25
ER -