The effect of stretching or buckling behavior on the charge distribution of C, Si, P and S single atom chains

Abstract

We used the semi-empirical quantum calculations to simulate the structural evolution of the isolated one-dimensional linear atomic chains of C, Si, S and P in the process of stretching and compression. The effects of stretching or buckling behavior on the charge distribution of C, Si, P and S single atom chains were studied. Our results show that the C and Si atomic chains tend to form stable linear structures, in which the charges are odd-evenly oscillated. For the first time we theoretically predict that S and P atoms can form stable curved chain structures. At the beginning of the elastic compression range, the linear atom chains of C and Si have a metastable transition state, that is, there is a bending point at which the chain’s binding energy suddenly reduces a little then increases with further compression. The charges in the chains are locally uneven and symmetrically distributed, and the number of charges fluctuates in the chains. The charge gain or loss of each C or Si atom is stable during compression, while change slightly during stretching.