The PI Index of Polyomino Chains$

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Applied Mathematics Letters 21 (2008) 1101–1104 www.elsevier.com/locate/aml

The PI Index of polyomino chains$

Lixing Xua,∗, Shubo Chenb

a Department of Science and Information Science, Shaoyang University, Shaoyang, Hunan 422000, PR China b Department of Mathematics and Computer Science, Hunan City University, Yiyang, Hunan 413000, PR China

Received 5 October 2006; received in revised form 11 November 2007; accepted 11 December 2007

Abstract

The PI index is a graph invariant deﬁned as the summation of the sums of neu(e|G) and nev(e|G) over all the edges e = uv of P a connected graph G, i.e., PI(G) = e∈E(G)[neu(e|G) + nev(e|G)], where neu(e|G) is the number of edges of G lying closer to u than to v and nev(e|G) is the number of edges of G lying closer to v than to u. An efﬁcient formula for calculating the PI index of polyomino chains is given, and the bounds for the PI index of polyomino chains are established. c 2008 Elsevier Ltd. All rights reserved.

Keywords: Graph invariant; PI index; Polyomino chain; Square lattice; Segment

1. Introduction

The structure of a molecule could be represented in a variety of ways. The information on the chemical constitution of molecule is conventionally represented by a molecular graph. And graph theory was successfully provided the chemist with a variety of very useful tools, namely, topological indices. One of the oldest and most thoroughly examined molecular graph-based structural descriptor of organic molecule is the Wiener index or Wiener number [1,2]. The Wiener index (W) is applicable to acyclic (tree) graphs only. For cyclic compounds a novel molecular- graph-based descriptor, referred to as the Szeged index (Sz) is put forward by Gutman [3] and coworkers [4]. This is considered as the modiﬁcation of W to cyclic graph. It is based on distance in the molecular graph but is not of the same type as W. For acyclic systems (trees) Sz and W coincide. Consequently, one of the authors (PVK) introduced yet another index called Padmakar-Ivan (PI) index [5,6]. The PI index of a graph G is deﬁned as X PI(G) = [n1(e) + n2(e)] e∈E(G) where for edge e = xy, n1(e) is the number of edges of G lying closer to x than y, n2(e) is the number of edges of G lying closer to x than y and summation goes over all edges of G. The edges equidistant from x and y are not consider for the calculation of PI index. Since the PI index is different for acyclic graphs, several applications of the PI

$ This research is supported by the National Natural Science Foundation of China (10771061) and the Department of Education of Hunan Province (06C755). ∗ Corresponding author. E-mail address: [email protected] (L. Xu).

(a) Ln. (b) Zn.

Fig. 1. A linear chain and a zig-zag chain. index are reported in the literature [6–8]. Many methods for the calculation of PI indices of some systems are reported in [9–13]. In this paper, we calculate the PI index of polyomino chains.

2. Calculation of the PI index of polyomino chains

A polyomino system is a ﬁnite 2-connected plane graph such that each interior face (or say a cell) is surrounded by a regular square of length one. In other words, it is an edge-connected union of cells in the planar square lattice. For the origin of polyominoes we quote Klarner [14]: “Polyominoes have a long history, going back to the start of the 20th century, but they were popularized in the present era initially by Golomb, i.e. [15,16], then by Gardner in his Scientiﬁc American columns.” At the present time they are widely known by mathematicians, physicists, chemists and have been considered in many different applications [17]. A polyomino chain is a polyomino system, in which the joining of the centres of its adjacent regular forms a path c1c2 ··· cn, where ci is the centre of the i-th square. Let Bn be the set of polyomino chains with n squares. Bn ∈ Bn. If the subgraph of Bn induced by the vertices with degree 3 is a graph with exactly n − 2 squares, then Bn is called a linear chain and denoted by Ln. If the subgraph of Bn induced by the vertices with a degree bigger than two is a path with n − 1 edges, then Bn is called a zig-zag chain and denoted by Zn. Fig. 1(a) and (b) illustrate Ln and Zn, respectively. For calculating the PI index of a polyomino chains, we introduce some conceptions in a polyomino chain. A kink of a polyomino chain is the branched or angularly connected squares. A segment of a polyomino chain is a maximal linear chain in the polyomino chains, including the kinks and/or terminal squares at its end. The number of squares in a segment S is called its length and is denoted by l(S). For any segment S of a polyomino chain with n ≥ 2 squares, 2 ≤ l(S) ≤ n. Particularly, a polyomino chain is a linear chain one if and only if it contains only one segment; a polyomino chain is a zig-zag chain one if and only if the length of each segment is 2. A polyomino chain consists of a sequence of segments S1, S2,..., Ss, s ≥ 1, with lengths l(Si ) = li , i = 1, 2,..., s, where l1 + l2 + · · · + ls = n + s − 1(where n denote the number of squares of a polyomino chain) since two neighbouring segments have always one square in common. Then the PI index of polyomino chain may be calculated from these structural parameters.

Theorem 1. Let Bn be a polyomino chain with n squares and consisting of s segments S1, S2,..., Ss (s ≥ 1) with lengths l1, l2,..., ls. Then s 2 X 2 PI(Bn) = 9n + s − 1 − li . i=1

Proof. For any edge e which is cut across by the straight line passed through the centres of the squares of Si , we have

n1(e) + n2(e) = (3n + 1) − (li + 1) where 3n + 1 is the number of edges in Bn. And for the other edges of Si , we have

n1(e) + n2(e) = (3n + 1) − 2 = 3n − 1, i = 1, 2,..., s. Therefore, the sum of the contributions of all the edges will give the PI index for Bn s X PI(Bn) = (li + 1)[(3n + 1) − (li + 1)] + 2(n − s + 1)(3n − 1) i=1 L. Xu, S. Chen / Applied Mathematics Letters 21 (2008) 1101–1104 1103

s 2 X 2 = 9n + s − 1 − li . i=1

Particularly, for a linear chain Ln with n squares, we have s = 1 and l1 = n. For a zig-zag chain Zn with n squares, we have s = n − 1 and li = 2.

2 2 Corollary 2. (i) PI(Ln) = 8n ; (ii) PI(Zn) = 9n − 3n + 2.

3. Bounds for the PI indices of polyomino chains

In this section, we give the bounds of the PI indices of polyomino chains.

Theorem 3. For any polyomino chain Bn with n squares, 2 2 8n ≤ PI(Bn) ≤ 9n − 3n + 2 with the left (right) equality if and only if Bn is a linear (zig-zag) polyomino chain.

Proof. Let Bn be a polyomino chain consisting of s segments of lengths l1, l2,..., ls, where l1 + l2 + · · · + ls = n + s − 1 and li ≥ 2, i = 1, 2,..., s. From Theorem 1, s 2 X 2 PI(Bn) = 9n + s − 1 − li . i=1 Ps 2 ≥ 1 + − 2 = + − 2 1 + − ≥ (i) By the Root Mean Square-Arithmetic Mean Inequality, i=1 li s (n s 1) s (n 1) s 2(n 1) 4(n − 1) with the equality if and only if s = n − 1 and l1 = l2 = · · · = ls = 2, we have s 2 X 2 PI(Bn) = 9n + s − 1 − li i=1 ≤ 9n2 + s − 1 − 4(n − 1) ≤ 9n2 − 3n + 2 (since s ≤ n − 1) with the equality if and only if s = n − 1 and l1 = l2 = · · · = ls = 2, i.e. Bn is a zig-zag polyomino chain. (ii) If s > 1, then 2 2 2 2 2 2 [l1 + l2 + · · · + ls ] − [l1 + · · · + ls−2 + (ls−1 + ls − 1) ] = 2(ls−1 + ls) − 2ls−1ls − 1 < 0 and 2 2 2 2 2 2 l1 + l2 + · · · + ls < l1 + · · · + ls−2 + (ls−1 + ls − 1) 2 2 2 < l1 + · · · + ls−3 + (ls−2 + ls−1 + ls − 2) < ··· 2 2 < (l1 + l2 + · · · + ls − s + 1) = n . s 2 X 2 PI(Bn) = 9n + s − 1 − li i=1 ≥ 9n2 + s − 1 − n2 (since s ≥ 1) ≥ 8n2 with the equality if and only if s = 1, i.e. Bn is a linear polyomino chain.

References

[1] H. Wiener, Structural determination of parafﬁn boiling points, J. Amer. Chem. Soc. 69 (1947) 17–20. [2] R. Todeschini, V. Consodni, Handbook of Molecular Descriptors, Willy-VCH, Weinheim, 2000. [3] I. Gutman, A formula for the Wiener number of trees and its extension to graphs containing cycles, Graph Theory Notes New York 27 (1994) 9–15. 1104 L. Xu, S. Chen / Applied Mathematics Letters 21 (2008) 1101–1104

[4] P.V. Khadikar, N.V. Deshpande, P.P. Kale, A. Dobrynin, I. Gutman, G. Dom¨ ot¨ or,¨ The Szeged index and an analogy with the Wiener index, J. Chem. Inform. Comput. Sci. 35 (1995) 547–550. [5] P.V. Khadikar, P.P. Kale, N.V. Deshpande, S. Karmarkar, V.K. Agrawal, Novel PI indices of hexagonal chains, J. Math. Chem. 29 (2001) 143–150. [6] P.V. Khadikar, S. Karmarkar, V.K. Agrawal, A novel PI index and its applications to QSRP/QSAR studies, J. Chem. Inf. Comput. Sci. 41 (4) (2001) 934–949. [7] P.V. Khadikar, P.P. Kale, N.V. Deshpande, S. Karmarkar, V.K. Agrawal, Novel PI indices of hexagonal chains, J. Math. Chem. 29 (2001) 143–150. [8] P.V. Khadikar, A. Phadnis, A. Shrivastava, QSAR study on toxicity to aqueous organism using PI index, Bioorg. Med. Chem. 10 (2002) 1181–1188. [9] H. Deng, Extremal catacondensed hexagonal systems with respect to the PI index, MATCH Commun. Math. Comput. Chem. 55 (2) (2006) 453–460. [10] H. Deng, S. Chen, The PI index of pericondensed benzenoid graphs, J. Math. Chem. (2006), doi:10.1007/s10910-006-9175-9. [11] H. Deng, The PI index of TUVC6[2p, q], MATCH Commun. Math. Comput. Chem. 55 (2) (2006) 461–476. [12] H. Deng, S. Chen, J. Zhang, The PI index of Phenylenes, J. Math. Chem. 41 (1) (2007) 63–69. [13] P.E. John, P.V. Khadikar, J. Singh, A method of computing the PI index of benzenoid hydrocarbons using orthogonal cuts, J. Math. Chem. 42 (1) (2007) 37–45. [14] D.A. Klarner, Polyominoes, in: J.E. Goodman, J. O’Rourke (Eds.), Handbook of Discrete and Computational Geometry, CRC Press LLC, 1997, pp. 225–242 (Chapter 12). [15] S.W. Golomb, Checker boards and polyominoes, Amer. Math. Monthly 61 (1954) 675–682. [16] S.W. Golomb, Polyominoes, Charles Scribner’s Sons, 1965. [17] L. Alonso, R. Cerf, The three dimensional polyominoes of minimal area, Electron. J. Combin. 3 (1996) 39p.