Calcium Clusters
Minimum Energy Structures

Method: B3PW91/6-311g(d)
Ca2
Dimer
Dinfh

0.0734 eV/atom
Data

Ca3
Equilateral triangle
D3h

0.2204 eV/atom
Data
Linear
Dinfh

0.1143 eV/atom
Data
Ca4
Tetrahedron
with equal bond lengths
Td

0.4438 eV/atom
Data
Linear
Dinfh

0.1393 eV/atom
Data
Rhombus
D2h

0.0203 eV/atom
Data
Ca5
Trigonal bipyramid
D3h

0.4790 eV/atom
Data

Ca6
Decorated trigonal bipyramid
C2v

0.5138 eV/atom
Data

Ca7
Pentagonal bipyramid
D5h

0.6228 eV/atom
Data
Trigonal bipyramid multitwined
C2

0.5630 eV/atom
Data
Trigonal bipyramid
with 2 decorated faces
Cs

0.5471 eV/atom
Data
Ca7
Decorated octahedron
C3v

0.5146 eV/atom
Data

Ca8
Decorated pentagonal bipyramid
Cs

0.6378 eV/atom
Data

Ca9
Pentagonal bipyramid
with 2 decorated faces
C2v

0.6874 eV/atom
Data
Pentagonal bipyramid
sharing a face with a trigonal bipyramid
Cs

0.6581 eV/atom
Data
Ca10
Anticube
with 2 additional atoms
C4v

0.7517 eV/atom
Data
Pentagonal Bipyramid
sharing an edge with a trigonal bipyramid
Cs

0.6934 eV/atom
Data
X
Cs

0.6591 eV/atom
Data
Ca11
Atom centered anticube
with 2 more atoms
D4d

0.7515 eV/atom
Data
Pentagonal bipyramid multitwined
C1

0.7326 eV/atom
Data
Ca12
Pentagonal Bipyramid multitwined
with 1 decorated face
C1

0.7560 eV/atom
Data
Atom centered anticube
with 3 extra atoms
Cs

0.7477 eV/atom
Data
Distorted, Icosohedron minus one
C1

0.7424 eV/atom
Data
Ca13
Three multitwined
pentagonal bipyramids
C1

0.7810 eV/atom
Data
Almost icosohedron
~Ih

0.7551 eV/atom
Data


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Last modified: March 9, 2008
by Jeff Mirick