  This paper presents a path to tailor adapted magnetic and optical properties
in carbyne. Although p-orbital magnetism is generally much weaker than
d-orbital magnetism, we demonstrate that the charge fluctuation of the free
radical electrons triggered by a time-varying electric dipole moment leads to
enormous p-orbital magnetism. By introducing 25% arsenic and 12.5% fluorine
into the monoatomic carbon chain, the magnetic moment of the arsenic atom
reaches 2.9 Bohr Magneton, which is ~1.3 times stronger than magnetic moment of
bulk Fe. This magnetically optimized carbyne composite carries an
exchange-correlation energy of 22meV (~270K). On the other hand, we convert the
carbyne (in beta-form) from metallic to a semiconducting state by using anionic
dopants. After doping 12.5% nitrogen and 12.5% oxygen into the beta-carbyne,
the semiconducting gap of this composite is optimized at 1.6eV, which is 1.4
times larger than the band gap of bulk silicon.
